<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="-0.70862"
                        y3="2.54949"
                        z3="0.42482"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.69657"
                        y3="-1.78408"
                        z3="-0.44962"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.38461"
                        y3="0.21316"
                        z3="0.20597"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.86056"
                        y3="0.02737"
                        z3="0.40909"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46999"
                        y3="-0.87184"
                        z3="0.02074"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1823"
                        y3="1.50945"
                        z3="0.22103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.85771"
                        y3="-0.6721"
                        z3="-0.15804"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.55215"
                        y3="1.72472"
                        z3="0.04904"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.39568"
                        y3="0.62864"
                        z3="-0.14013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47564"
                        y3="-0.89895"
                        z3="-0.59867"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.45676"
                        y3="-1.75151"
                        z3="-0.31025"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.04049"
                        y3="-0.32338"
                        z3="1.4492"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.38229"
                        y3="1.01514"
                        z3="0.34815"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.0563"
                        y3="-1.87931"
                        z3="-0.00099"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.96154"
                        y3="2.73123"
                        z3="0.06018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.4610"
                        y3="0.78744"
                        z3="-0.28595"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.06698"
                        y3="-0.80982"
                        z3="-1.60804"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.67218"
                        y3="-1.66155"
                        z3="-0.21517"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.35449"
                        y3="-2.67873"
                        z3="-0.12579"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.25651"
                        y3="3.42392"
                        z3="0.37806"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.91067"
                        y3="-2.39897"
                        z3="-1.04577"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88555"
                        y3="-1.86933"
                        z3="0.67335"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C9H11NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/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-14519.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=000258022.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258022</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 20 7 18 19 4 5 6 10 12 13 7 14 8 9 9 15 16 11 17 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3845 0.9855 1.4231 1.0108 1.0111 1.5014 1.3935 1.4149 1.5007 1.1123 1.1188 1.4134 1.0893 1.3973 1.4077 1.396 1.0866 1.0869 1.3314 1.0926 1.0799 1.0795</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">6 7 7 18 4 4 5 3 3 3 10 10 12 3 3 7 1 1 3 2 2 5 6 6 9 7 7 8 4 4 11 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">20 18 19 19 5 6 6 10 12 13 12 13 13 7 14 14 3 8 8 5 9 9 9 15 15 8 16 16 11 17 17 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">111.3665 115.2567 115.2355 111.0713 121.635 120.385 117.9713 112.859 108.938 109.9878 111.5311 108.4986 104.7089 120.5917 119.3315 120.0698 115.5913 122.224 122.1837 119.6206 119.9563 120.2781 119.2166 120.7165 120.0669 119.756 120.5215 119.7172 123.493 114.6281 121.8695 123.1002 124.0557 112.8438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">20 20 18 18 19 19 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 3 3 14 14 1 1 3 3 2 2 5 5 6 6 15 15 4 4 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">3 8 5 9 5 9 10 12 13 10 12 13 7 14 7 14 1 8 1 8 11 17 11 17 11 17 2 9 2 9 9 15 9 15 8 16 8 16 7 16 7 16 21 22 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-177.1024 3.244 -157.154 27.2111 -25.7144 158.6507 -48.2639 76.189 -169.5781 132.8314 -102.7157 11.5172 -179.4989 1.4602 -0.5687 -179.6096 -0.288 179.3657 -179.2321 0.4216 143.6082 -37.4888 20.5866 -160.5104 -94.237 84.666 -175.1016 0.5191 3.9323 179.5529 179.4214 -0.6578 -0.2094 179.7114 175.3109 -3.8516 -0.295 -179.4575 0.1411 179.3104 -179.7803 -0.6109 178.5174 -1.2522 -0.3083 179.922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3726 LenP2D= 13184.</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= 132 RedAO= T EigKep= 4.69D-04 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 12 out of a maximum of 112</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="60">0.00100 0.00293 0.00428 0.01386 0.01511 0.01674 0.01892 0.01951 0.01971 0.02014 0.02050 0.02057 0.02115 0.02134 0.02212 0.02971 0.03001 0.04771 0.06451 0.10190 0.13549 0.15327 0.15981 0.15996 0.15999 0.16006 0.16038 0.16052 0.16219 0.16858 0.21767 0.22075 0.22607 0.23496 0.24486 0.24770 0.25339 0.25830 0.31724 0.31964 0.32398 0.32859 0.34559 0.34930 0.35201 0.35283 0.36055 0.36993 0.40734 0.41484 0.42829 0.44451 0.44909 0.45777 0.45825 0.46883 0.48430 0.50532 0.50619 0.60600</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.48055522D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00042458 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.68466 1.86808 2.64902 1.91782 1.91789 2.88728 2.66759 2.68394 2.86270 2.09522 2.09260 2.69039 2.07374 2.66738 2.68605 2.66598 2.07589 2.07203 2.56455 2.08136 2.07119 2.07401 1.92254 2.10988 2.10723 2.06606 2.12236 2.09527 2.06531 1.99494 1.90945 1.88319 1.91036 1.91435 1.84549 2.12981 2.06503 2.08834 2.04184 2.13761 2.10373 2.10473 2.11106 2.06740 2.10387 2.09634 2.08298 2.09624 2.09641 2.09053 2.18603 2.01607 2.08091 2.12415 2.12030 2.03872 -3.10030 0.04519 -3.13508 0.00569 -0.00040 3.14036 -0.55890 1.59009 -2.69328 2.60681 -1.52737 0.47243 -3.11952 0.02078 -0.00165 3.13865 -0.01571 3.12206 -3.13396 0.00382 2.18797 -0.97427 0.03946 -3.12277 -1.97793 1.14302 3.13969 -0.00109 -0.00059 -3.14137 3.13430 -0.00499 -0.00326 3.14064 -3.13907 0.00253 0.00171 -3.13987 0.00043 -3.14118 3.13973 -0.00187 3.10647 -0.02858 -0.01378 3.13436</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00010 -0.00001 0.00005 0.00002 0.00002 0.00005 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00007 0.00001 -0.00002 0.00000 0.00007 -0.00008 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00009 0.00004 -0.00013 0.00008 0.00006 0.00008 0.00018 -0.00015 -0.00005 0.00052 0.00055 0.00054 0.00051 0.00055 0.00054 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00066 -0.00061 -0.00067 -0.00062 -0.00070 -0.00065 0.00007 -0.00003 0.00008 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00011 0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00007 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00004 0.00024 0.00017 -0.00019 -0.00025 0.00003 -0.00002 0.00006 -0.00002 -0.00007 0.00001 -0.00004 0.00000 0.00001 0.00005 0.00007 0.00000 0.00002 -0.00005 -0.00004 0.00003 -0.00001 0.00006 -0.00009 -0.00001 -0.00002 0.00004 -0.00006 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00004 -0.00006 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00008 -0.00002 0.00000 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00014 -0.00001 0.00004 0.00001 0.00001 0.00004 -0.00006 0.00009 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00010 0.00001 -0.00003 0.00002 0.00005 -0.00008 0.00003 -0.00004 0.00000 -0.00004 0.00001 0.00000 0.00008 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00007 -0.00006 0.00006 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00002 0.00006 0.00003 -0.00009 0.00006 0.00010 0.00032 0.00035 -0.00034 -0.00030 0.00055 0.00054 0.00060 0.00049 0.00048 0.00055 -0.00005 -0.00002 0.00000 0.00003 0.00008 0.00003 0.00003 -0.00002 -0.00070 -0.00058 -0.00068 -0.00056 -0.00078 -0.00066 0.00005 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00014 0.00009 0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.68452 1.86807 2.64906 1.91783 1.91790 2.88732 2.66753 2.68403 2.86271 2.09521 2.09258 2.69042 2.07375 2.66735 2.68601 2.66601 2.07591 2.07203 2.56454 2.08137 2.07121 2.07404 1.92264 2.10989 2.10720 2.06607 2.12240 2.09519 2.06534 1.99491 1.90945 1.88315 1.91037 1.91435 1.84556 2.12981 2.06505 2.08832 2.04186 2.13766 2.10367 2.10466 2.11112 2.06740 2.10391 2.09631 2.08296 2.09623 2.09647 2.09048 2.18603 2.01608 2.08089 2.12421 2.12033 2.03863 -3.10024 0.04529 -3.13476 0.00604 -0.00074 3.14006 -0.55836 1.59063 -2.69268 2.60731 -1.52689 0.47298 -3.11957 0.02076 -0.00165 3.13868 -0.01563 3.12210 -3.13393 0.00380 2.18727 -0.97485 0.03878 -3.12333 -1.97872 1.14236 3.13974 -0.00107 -0.00057 -3.14138 3.13427 -0.00502 -0.00324 3.14065 -3.13912 0.00252 0.00169 -3.13986 0.00043 -3.14121 3.13973 -0.00190 3.10661 -0.02849 -0.01376 3.13432</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">0.000048 0.000007 0.001597 0.000425</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">-1.313458e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 20 7 18 19 4 5 6 10 12 13 7 14 8 9 9 15 16 11 17 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4207 0.9885 1.4018 1.0149 1.0149 1.5279 1.4116 1.4203 1.5149 1.1087 1.1074 1.4237 1.0974 1.4115 1.4214 1.4108 1.0985 1.0965 1.3571 1.1014 1.096 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">6 7 7 18 4 4 5 3 3 3 10 10 12 3 3 7 1 1 3 2 2 5 6 6 9 7 7 8 4 4 11 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">20 18 19 19 5 6 6 10 12 13 12 13 13 7 14 14 3 8 8 5 9 9 9 15 15 8 16 16 11 17 17 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">110.1533 120.8872 120.7352 118.3764 121.6021 120.0503 118.3336 114.3019 109.4036 107.899 109.4557 109.6839 105.7387 122.0292 118.3176 119.6531 116.9889 122.4758 120.535 120.592 120.955 118.453 120.5428 120.1112 119.3458 120.1059 120.1153 119.7788 125.2503 115.5121 119.2273 121.7046 121.4843 116.81</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">20 20 18 18 19 19 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 3 3 14 14 1 1 3 3 2 2 5 5 6 6 15 15 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">3 8 5 9 5 9 10 12 13 10 12 13 7 14 7 14 1 8 1 8 11 17 11 17 11 17 2 9 2 9 9 15 9 15 8 16 8 16 7 16 7 16 21 22 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-177.634 2.5894 -179.6266 0.3258 -0.0228 179.9295 -32.0229 91.1057 -154.3138 149.3593 -87.5121 27.0684 -178.7353 1.1907 -0.0945 179.8314 -0.9 178.8811 -179.5626 0.2186 125.3614 -55.8214 2.261 -178.9218 -113.3273 65.4899 179.8912 -0.0623 -0.0338 -179.9873 179.5822 -0.2859 -0.1867 179.9452 -179.8554 0.1452 0.0979 -179.9015 0.0244 -179.9762 179.8935 -0.1071 177.9874 -1.6377 -0.7894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.708622"
                                 y3="2.54949"
                                 z3="0.424815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.696573"
                                 y3="-1.784084"
                                 z3="-0.449617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.384613"
                                 y3="0.213163"
                                 z3="0.205974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.860561"
                                 y3="0.02737"
                                 z3="0.409087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.469986"
                                 y3="-0.87184"
                                 z3="0.020744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.182296"
                                 y3="1.509452"
                                 z3="0.221029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.857707"
                                 y3="-0.672099"
                                 z3="-0.158038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.552149"
                                 y3="1.724721"
                                 z3="0.04904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.395681"
                                 y3="0.628639"
                                 z3="-0.140125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.475642"
                                 y3="-0.89895"
                                 z3="-0.598671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.456763"
                                 y3="-1.751513"
                                 z3="-0.310252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.040493"
                                 y3="-0.323377"
                                 z3="1.449201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.382293"
                                 y3="1.015138"
                                 z3="0.348148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.056298"
                                 y3="-1.879313"
                                 z3="-0.000992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.961538"
                                 y3="2.731225"
                                 z3="0.060179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.4610"
                                 y3="0.787442"
                                 z3="-0.285954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.066978"
                                 y3="-0.809817"
                                 z3="-1.608043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.672178"
                                 y3="-1.661546"
                                 z3="-0.21517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.354487"
                                 y3="-2.678726"
                                 z3="-0.125792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.256512"
                                 y3="3.42392"
                                 z3="0.378055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.910669"
                                 y3="-2.398965"
                                 z3="-1.045772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.885547"
                                 y3="-1.869329"
                                 z3="0.673354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5061399 0.8253114 0.5473864</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.02966 -0.01348 0.00337 0.03924 0.07026 0.10161 0.11263 0.11753 0.12569 0.13600 0.14149 0.15653 0.16796 0.17182 0.18686 0.19966 0.20136 0.22093 0.23772 0.25363 0.25919 0.26284 0.28519 0.28922 0.30263 0.30786 0.31462 0.33346 0.34940 0.35186 0.36853 0.37495 0.38323 0.39320 0.39694 0.40673 0.41534 0.41843 0.42904 0.43408 0.45664 0.46592 0.48419 0.50477 0.51934 0.53936 0.56338 0.57004 0.58428 0.60889 0.64035 0.65897 0.66133 0.67720 0.72180 0.73630 0.75096 0.76642 0.78417 0.85285 0.87624 0.90879 0.93158 0.96014 0.96061 0.98627 1.00222 1.01567 1.04274 1.06294 1.10451 1.15061 1.17386 1.20939 1.25397 1.29189 1.31184 1.39486 1.41550 1.47098 1.74121 22.29440 22.44653 22.55107 22.59449 22.65571 22.69491 22.71607 22.72592 22.80867 31.50816 41.53437</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
                     </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="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13225 0.85950 0.94399 0.88960 1.17272 0.98441 1.31824 0.41492 0.19845 0.52852 1.15921 0.83115 0.82855 0.79188 0.95861 0.94891 1.20528 0.16903 0.18165 0.57175 1.17433 0.81395 0.75376 0.37688 0.91027 0.91108 0.79014 -0.13048 -0.21266 0.22561 1.17419 0.81417 0.72248 0.69277 0.87516 0.93576 0.90001 0.12193 0.22006 0.14735 1.17427 0.81402 0.74263 0.55302 0.90637 0.93608 0.81281 0.08820 0.24096 0.26008 1.17435 0.81391 0.76707 0.34099 0.88173 0.83970 0.84415 0.04494 0.02073 0.20142 1.17439 0.81409 0.76540 0.31871 0.90373 0.87074 0.79831 -0.11515 -0.11335 0.17348 1.17429 0.81411 0.74524 0.51080 0.90785 0.93309 0.81328 0.03541 0.16444 0.27949 1.17429 0.81415 0.74503 0.52528 0.92908 0.90318 0.81601 0.16740 0.05645 0.26353 1.17448 0.81411 0.76458 0.42752 0.84989 0.82748 0.90719 0.08777 0.09492 0.06889 1.17439 0.81428 0.75289 0.58128 0.85959 0.85460 0.92966 0.19004 0.22142 0.24742 0.50696 0.27171 0.49995 0.24041 0.51727 0.23453 0.51879 0.26138 0.51916 0.25416 0.51700 0.24429 0.50709 0.21386 0.50654 0.21161 0.48641 0.16064 0.52066 0.26298 0.52089 0.25572</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1911 0.1733 0.9697</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4023</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.2707 -52.1740 -69.6160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9947 1.7815 -1.9677</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0829 8.1795 -9.2624 0.9947 1.7815 -1.9677</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.7029 26.4472 7.2077 20.3292 -19.0555 11.4909 -12.7258 -1.8562 7.5158 -5.2619</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1548.6645 -665.2306 -135.6809 -102.8612 -1.5156 -99.6677 -56.9810 16.4590 -69.0362 -381.6178 -321.8630 -183.2567 -38.3186 22.0638 -14.1398</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.677383"
                                 y3="2.693938"
                                 z3="0.469257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.631223"
                                 y3="-1.828499"
                                 z3="-0.346273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.419862"
                                 y3="0.31084"
                                 z3="0.120878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.938073"
                                 y3="0.171591"
                                 z3="0.221217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.414135"
                                 y3="-0.810272"
                                 z3="-0.079759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.187963"
                                 y3="1.587037"
                                 z3="0.258962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.831451"
                                 y3="-0.694394"
                                 z3="-0.14823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.591185"
                                 y3="1.724116"
                                 z3="0.191511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.412931"
                                 y3="0.595259"
                                 z3="-0.010229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.517183"
                                 y3="-0.954333"
                                 z3="-0.610508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.307152"
                                 y3="-1.951278"
                                 z3="-0.137467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.225819"
                                 y3="0.032221"
                                 z3="1.282861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.389333"
                                 y3="1.134259"
                                 z3="-0.088411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.05561"
                                 y3="-1.796574"
                                 z3="-0.183604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.053912"
                                 y3="2.714677"
                                 z3="0.298327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.501577"
                                 y3="0.716103"
                                 z3="-0.060213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.275288"
                                 y3="-0.923575"
                                 z3="-1.684586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.642237"
                                 y3="-1.75182"
                                 z3="-0.390175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.212555"
                                 y3="-2.747915"
                                 z3="-0.443332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.154349"
                                 y3="3.531637"
                                 z3="0.51307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.72187"
                                 y3="-2.720585"
                                 z3="-0.798871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.566044"
                                 y3="-2.021432"
                                 z3="0.926773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.662543 0.000000 2.422157 3.755545 0.000000 2.830741 5.020046 1.527881 0.000000 3.711107 2.454240 1.411630 2.566617 0.000000 1.420661 4.242843 1.420281 2.554395 2.431661 0.000000 4.261025 1.401802 2.480187 3.885322 1.423693 2.841089 0.000000 2.482760 3.740583 2.458994 3.855758 2.807518 1.411514 2.454046 0.000000 3.766219 2.456660 2.850053 4.377705 2.444492 2.450831 1.421397 1.410774 0.000000 4.226185 5.228773 2.556236 1.514874 2.982461 3.812132 4.380855 4.969508 5.202653 0.000000 5.372321 5.943313 3.677004 2.551393 3.892711 4.989254 5.290096 6.132736 6.262619 1.357099 0.000000 3.185019 5.450432 2.165482 1.108742 3.088023 3.048305 4.363191 4.315446 4.848412 2.154769 2.668497 0.000000 2.382092 5.835272 2.144909 1.107355 3.411848 2.639721 4.600279 4.033709 4.833050 2.156652 3.219524 1.766809 0.000000 4.580123 2.691942 2.160227 2.753401 1.097376 3.421113 2.185647 3.904856 3.441602 2.636467 3.255547 3.194497 3.747680 0.000000 2.736717 4.624851 3.453909 4.733833 3.906032 2.180571 3.445383 1.098516 2.171643 5.931486 7.120538 5.145968 4.731777 5.003371 0.000000 4.653587 2.704504 3.946482 5.474074 3.444198 3.440994 2.187822 2.174639 1.096472 6.270459 7.312980 5.922382 5.905799 4.356874 2.493708 0.000000 4.503192 5.165638 2.868115 2.223778 3.133895 4.018476 4.390697 5.047734 5.204779 1.101409 2.124734 3.117969 2.606810 2.818163 5.992562 6.220876 0.000000 6.257995 1.014868 4.584364 5.934068 3.376909 4.847820 2.110837 4.077660 2.676627 6.214739 6.956842 6.357353 6.693306 3.703883 4.790241 2.493854 6.113803 0.000000 6.228830 1.014904 4.074793 5.117896 2.668513 4.835701 2.109331 4.559407 3.377062 5.061157 5.585280 5.514351 6.031137 2.473274 5.514992 3.715882 5.000966 1.743279 0.000000 0.988546 6.101552 3.255434 3.815331 4.418913 1.990783 4.715937 2.533263 3.935364 5.193201 6.358122 4.138778 3.332319 5.374470 2.364309 4.649912 5.401573 6.568473 6.778622 0.000000 6.339882 6.431365 4.575886 3.547844 4.612261 5.912817 5.947114 6.997483 7.018017 2.146252 1.096029 3.761610 4.140076 3.830641 8.006596 8.033345 2.471100 7.438791 5.945129 7.317012 0.000000 5.548729 6.329612 3.998426 2.820895 4.280401 5.249722 5.661238 6.416132 6.593420 2.145237 1.097521 2.478001 3.517617 3.688718 7.376285 7.643265 3.112962 7.332555 5.983074 6.530496 1.868407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4037938 0.8431183 0.5370041</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3725 LenP2D= 13129.</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= 132 RedAO= T EigKep= 4.18D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-478.642909093954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.721468873175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078559779221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.858370471825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136901598650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.861709950064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003339478239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865716716372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004006766308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866055919596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339203224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866067172629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011253033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866069954021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002781393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866050997213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018956808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866050929536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866051166125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866051240281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866051244419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866051244592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866051244606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866051244614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-478.866051245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.769203415359e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.259195366686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.318064912861e+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=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   402653184 MDV=   364049704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049704 LenY=   364031839</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=   8778 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">8.62032385e-01 6.81823766e-02 3.81492167e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015001882 0.020055937 0.003428007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767960 0.005792659 0.007700059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577830 0.009215159 0.002321991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009214008 0.012961329 0.008196980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006111797 -0.002281507 -0.001700248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459862 -0.007531808 -0.000155848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007985792 -0.014192636 -0.006948088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470398 0.000246787 0.000389876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004209760 -0.001715427 -0.000791190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012470887 0.009341139 0.001522477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016615350 -0.017729008 -0.002694041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002467604 -0.001788065 -0.003247741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006422564 -0.004831369 -0.000222481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817158 -0.004848407 -0.000432810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002614572 0.007039138 0.000332794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006236278 -0.000222620 -0.001212556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863182 -0.001135783 -0.005591558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011786491 0.003095968 -0.002369309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006110351 -0.010361723 -0.001121036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000493721 0.001970562 0.000106188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003096331 -0.005227914 -0.011464994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000966401 0.002147588 0.013953528</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020055937</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007134977</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875056343683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875066527089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010183406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875066491325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875066565188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875066578625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875066579981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875066580054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875066580062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-478.875066580</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.764126709472e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.247332534565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.262401978789e+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=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   402653184 MDV=   364049704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049704 LenY=   364031839</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.764126709472D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1062S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T12:57:45.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.442598 -0.646011 0.387122 -0.603880 -0.528431 0.071009 0.409643 -0.378016 -0.394409 -0.016835 -0.625586 0.221330 0.259643 0.248205 0.219832 0.226675 0.238706 0.279050 0.281852 0.352948 0.216363 0.223387</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">1.13230 0.85946 0.94621 0.90083 1.15564 0.97717 1.32049 0.41047 0.21087 0.53506 1.15901 0.83144 0.80785 0.75610 0.96594 0.95924 1.23258 0.21108 0.21604 0.57611 1.17437 0.81399 0.75296 0.40142 0.89770 0.90466 0.78612 -0.12249 -0.22784 0.22264 1.17422 0.81418 0.72392 0.69084 0.86623 0.92140 0.91049 0.12113 0.18937 0.17358 1.17429 0.81404 0.74035 0.57606 0.89965 0.92626 0.81548 0.10436 0.25288 0.27052 1.17439 0.81394 0.76266 0.37233 0.88014 0.81823 0.84629 0.05016 0.01517 0.21039 1.17441 0.81412 0.76560 0.30123 0.90888 0.86269 0.79337 -0.19495 -0.14552 0.18222 1.17433 0.81414 0.74494 0.52249 0.90159 0.92367 0.80665 0.02322 0.15577 0.28105 1.17431 0.81418 0.74290 0.54080 0.92064 0.89320 0.81978 0.16199 0.09489 0.27200 1.17451 0.81411 0.76283 0.44800 0.79844 0.85088 0.91204 0.14533 0.05051 0.07556 1.17446 0.81431 0.75378 0.59016 0.81391 0.87353 0.92239 0.23049 0.19814 0.23010 0.50856 0.26538 0.50499 0.24773 0.51339 0.24881 0.51424 0.27666 0.51535 0.26897 0.51475 0.25828 0.49671 0.20325 0.49620 0.19990 0.48626 0.16317 0.51321 0.27515 0.51281 0.26779</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.448500 -0.715398 0.396474 -0.585354 -0.573883 0.056297 0.537942 -0.347860 -0.434691 -0.032207 -0.601269 0.226063 0.247284 0.237796 0.209100 0.215681 0.226965 0.300044 0.303902 0.350571 0.211640 0.219402</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">9.90474220e-01 -2.05702153e-01 -1.10653572e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5175 -0.5228 -0.2813</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5866</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.8686 -51.7119 -68.7225</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5942 -1.0404 2.3457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8991 8.0557 -8.9548 0.5942 -1.0404 2.3457</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.0177 16.3635 1.8857 24.1022 -21.3757 -1.0672 -10.4608 -4.8074 0.5130 5.3843</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1539.7529 -722.9519 -127.6102 -134.2187 -36.3019 -92.7762 -30.8377 1.0749 -75.5573 -381.8916 -304.9101 -187.5816 -14.1385 2.9935 -22.7786</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">-478.8750666</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.822E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.661E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6684327,5.9892507,-6.6576834,0.4417551,-0.773547,1.7439725</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9904742 -0.2057022 -0.1106536</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.67738306"
                        y3="2.69393804"
                        z3="0.46925698">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000042716 -0.000036329 -0.000004628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000805 -0.000014742 -0.000011054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020848 -0.000049650 -0.000006622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012892 0.000024066 0.000019295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022775 0.000013964 0.000001903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025722 0.000078504 0.000010705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013040 0.000025192 0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012849 -0.000012029 -0.000002536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004723 -0.000030137 -0.000006228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003802 0.000000018 0.000001088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007179 0.000012202 -0.000006205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003182 -0.000003254 -0.000000227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008532 -0.000002880 -0.000002246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001621 -0.000003534 -0.000001903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006061 0.000002873 -0.000001597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000920 0.000004259 -0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005090 0.000001534 0.000000548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001679 -0.000003134 -0.000004605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008033 -0.000005821 -0.000002562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001552 0.000002139 0.000001546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007071 -0.000001673 0.000007649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004829 -0.000001569 0.000009943</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.63122284"
                        y3="-1.82849869"
                        z3="-0.34627283"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4198625"
                        y3="0.31083959"
                        z3="0.12087848"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.93807267"
                        y3="0.17159131"
                        z3="0.22121739"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.41413465"
                        y3="-0.8102721"
                        z3="-0.07975905"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18796251"
                        y3="1.58703682"
                        z3="0.25896162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.83145108"
                        y3="-0.69439369"
                        z3="-0.14823016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59118464"
                        y3="1.72411596"
                        z3="0.19151143"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.41293125"
                        y3="0.59525917"
                        z3="-0.01022862"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.51718305"
                        y3="-0.95433315"
                        z3="-0.61050833"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.307152"
                        y3="-1.95127795"
                        z3="-0.1374669"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.22581934"
                        y3="0.0322205"
                        z3="1.28286096"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.38933275"
                        y3="1.13425901"
                        z3="-0.08841142"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.05561038"
                        y3="-1.79657368"
                        z3="-0.18360355"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.05391226"
                        y3="2.71467702"
                        z3="0.29832728"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.50157666"
                        y3="0.71610295"
                        z3="-0.06021284"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.275288"
                        y3="-0.92357516"
                        z3="-1.68458573"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.6422369"
                        y3="-1.75182038"
                        z3="-0.39017466"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.21255504"
                        y3="-2.7479154"
                        z3="-0.44333161"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.15434948"
                        y3="3.531637"
                        z3="0.51306997"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.72187045"
                        y3="-2.72058459"
                        z3="-0.79887116"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.56604416"
                        y3="-2.02143155"
                        z3="0.92677277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.67738"
                        y3="2.69394"
                        z3="0.46926"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.63122"
                        y3="-1.8285"
                        z3="-0.34627"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.41986"
                        y3="0.31084"
                        z3="0.12088"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.93807"
                        y3="0.17159"
                        z3="0.22122"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.41414"
                        y3="-0.81027"
                        z3="-0.07976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18796"
                        y3="1.58704"
                        z3="0.25896"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.83145"
                        y3="-0.69439"
                        z3="-0.14823"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59119"
                        y3="1.72412"
                        z3="0.19151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.41293"
                        y3="0.59526"
                        z3="-0.01023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.51718"
                        y3="-0.95433"
                        z3="-0.61051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.30715"
                        y3="-1.95128"
                        z3="-0.13747"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.22582"
                        y3="0.03222"
                        z3="1.28286"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.38933"
                        y3="1.13426"
                        z3="-0.08841"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.05561"
                        y3="-1.79657"
                        z3="-0.1836"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.05391"
                        y3="2.71468"
                        z3="0.29833"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.50158"
                        y3="0.7161"
                        z3="-0.06021"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.27529"
                        y3="-0.92358"
                        z3="-1.68459"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.64224"
                        y3="-1.75182"
                        z3="-0.39018"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.21256"
                        y3="-2.74792"
                        z3="-0.44333"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.15435"
                        y3="3.53164"
                        z3="0.51307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.72187"
                        y3="-2.72059"
                        z3="-0.79887"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.56604"
                        y3="-2.02143"
                        z3="0.92677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C9H11NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/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-15154.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=000258022-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258022</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000146 0.000042 0.008860 0.002512</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">-3.782467e-07</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">565.8045955226</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.677383"
                                 y3="2.693938"
                                 z3="0.469257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.631223"
                                 y3="-1.828499"
                                 z3="-0.346273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.419862"
                                 y3="0.31084"
                                 z3="0.120878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.938073"
                                 y3="0.171591"
                                 z3="0.221217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.414135"
                                 y3="-0.810272"
                                 z3="-0.079759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.187963"
                                 y3="1.587037"
                                 z3="0.258962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.831451"
                                 y3="-0.694394"
                                 z3="-0.14823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.591185"
                                 y3="1.724116"
                                 z3="0.191511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.412931"
                                 y3="0.595259"
                                 z3="-0.010229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.517183"
                                 y3="-0.954333"
                                 z3="-0.610508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.307152"
                                 y3="-1.951278"
                                 z3="-0.137467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.225819"
                                 y3="0.032221"
                                 z3="1.282861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.389333"
                                 y3="1.134259"
                                 z3="-0.088411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.05561"
                                 y3="-1.796574"
                                 z3="-0.183604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.053912"
                                 y3="2.714677"
                                 z3="0.298327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.501577"
                                 y3="0.716103"
                                 z3="-0.060213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.275288"
                                 y3="-0.923575"
                                 z3="-1.684586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.642237"
                                 y3="-1.75182"
                                 z3="-0.390175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.212555"
                                 y3="-2.747915"
                                 z3="-0.443332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.154349"
                                 y3="3.531637"
                                 z3="0.51307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.72187"
                                 y3="-2.720585"
                                 z3="-0.798871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.566044"
                                 y3="-2.021432"
                                 z3="0.926773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.662544 0.000000 2.422156 3.755545 0.000000 2.830742 5.020047 1.527882 0.000000 3.711107 2.454240 1.411630 2.566617 0.000000 1.420661 4.242843 1.420281 2.554396 2.431661 0.000000 4.261025 1.401803 2.480186 3.885323 1.423693 2.841089 0.000000 2.482760 3.740583 2.458993 3.855759 2.807518 1.411514 2.454046 0.000000 3.766218 2.456660 2.850053 4.377705 2.444491 2.450830 1.421397 1.410774 0.000000 4.226185 5.228773 2.556236 1.514873 2.982461 3.812133 4.380855 4.969508 5.202653 0.000000 5.372321 5.943313 3.677005 2.551393 3.892711 4.989254 5.290096 6.132736 6.262618 1.357099 0.000000 3.185019 5.450432 2.165482 1.108742 3.088023 3.048305 4.363190 4.315446 4.848412 2.154769 2.668498 0.000000 2.382093 5.835273 2.144909 1.107355 3.411848 2.639722 4.600279 4.033709 4.833050 2.156652 3.219524 1.766808 0.000000 4.580123 2.691942 2.160227 2.753402 1.097377 3.421113 2.185647 3.904856 3.441601 2.636467 3.255547 3.194498 3.747680 0.000000 2.736717 4.624851 3.453908 4.733833 3.906032 2.180570 3.445383 1.098516 2.171643 5.931486 7.120538 5.145967 4.731777 5.003371 0.000000 4.653587 2.704505 3.946481 5.474074 3.444198 3.440994 2.187823 2.174639 1.096472 6.270459 7.312980 5.922382 5.905800 4.356874 2.493709 0.000000 4.503192 5.165638 2.868115 2.223778 3.133896 4.018477 4.390697 5.047734 5.204779 1.101409 2.124734 3.117970 2.606811 2.818163 5.992562 6.220876 0.000000 6.257995 1.014868 4.584364 5.934069 3.376909 4.847819 2.110837 4.077659 2.676627 6.214739 6.956842 6.357353 6.693306 3.703883 4.790241 2.493853 6.113803 0.000000 6.228830 1.014904 4.074793 5.117895 2.668513 4.835700 2.109330 4.559406 3.377061 5.061157 5.585280 5.514351 6.031137 2.473273 5.514992 3.715882 5.000966 1.743279 0.000000 0.988546 6.101552 3.255433 3.815332 4.418913 1.990783 4.715937 2.533263 3.935363 5.193201 6.358123 4.138777 3.332320 5.374471 2.364309 4.649912 5.401573 6.568473 6.778622 0.000000 6.339882 6.431365 4.575886 3.547843 4.612261 5.912818 5.947113 6.997484 7.018017 2.146252 1.096029 3.761611 4.140076 3.830641 8.006596 8.033345 2.471100 7.438791 5.945129 7.317013 0.000000 5.548729 6.329612 3.998427 2.820895 4.280402 5.249723 5.661238 6.416132 6.593420 2.145237 1.097521 2.478002 3.517618 3.688719 7.376285 7.643265 3.112963 7.332555 5.983074 6.530497 1.868407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.041214"
                                 y3="2.759225"
                                 z3="-0.01379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.12703"
                                 y3="-2.471722"
                                 z3="-0.031326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.343196"
                                 y3="0.356743"
                                 z3="-0.07482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.850634"
                                 y3="0.58775"
                                 z3="-0.168037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.207767"
                                 y3="-0.942911"
                                 z3="-0.080941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.543319"
                                 y3="1.4644"
                                 z3="-0.008609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.612299"
                                 y3="-1.167882"
                                 z3="-0.021124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.939009"
                                 y3="1.263158"
                                 z3="0.054026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.476253"
                                 y3="-0.041302"
                                 z3="0.047928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.688712"
                                 y3="-0.49859"
                                 z3="0.474091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.676299"
                                 y3="-1.194379"
                                 z3="-0.144188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.141288"
                                 y3="0.697864"
                                 z3="-1.232323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.075619"
                                 y3="1.562331"
                                 z3="0.307156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.477305"
                                 y3="-1.79848"
                                 z3="-0.134943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.618285"
                                 y3="2.124915"
                                 z3="0.105948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.562421"
                                 y3="-0.183136"
                                 z3="0.09664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.467798"
                                 y3="-0.704434"
                                 z3="1.533303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.127655"
                                 y3="-2.637107"
                                 z3="0.005472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.507119"
                                 y3="-3.273715"
                                 z3="-0.08178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.660492"
                                 y3="3.450037"
                                 z3="0.073453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.26932"
                                 y3="-1.94788"
                                 z3="0.3867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.922972"
                                 y3="-1.024067"
                                 z3="-1.199981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4037937 0.8431182 0.5370041</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= 3916 NPrTT= 19965 LenC2= 3725 LenP2D= 13129.</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= 132 RedAO= T EigKep= 4.18D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-478.665402679968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.737977317660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072574637692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.866227556645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128250238985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.870221084671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003993528026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.874696717555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004475632884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875063543200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366825645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875077167797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013624597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875079935322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002767526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075382266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004553057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075255029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000127236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075537172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075585772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075592231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075592447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075592483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.875075592487</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">-478.875075592</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.764126368154e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.247332378317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.262400703866e+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=39779953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72670 IEndB=       72670 NGot=   402653184 MDV=   364049484</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049484 LenY=   364031619</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=   8778 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652828 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=39713839.</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= 8778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 5.33D-15 1.45D-09 XBig12= 2.83D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 6.20D+01 1.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 2.03D-01 4.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 4.54D-05 7.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 6.00D-09 8.78D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 4.51D-13 8.22D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 3.19D-16 1.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 311 with 69 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 108.41 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">138.866 -4.696 128.399 -7.880 2.150 57.972</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">246.614 -3.355 259.301 -21.400 9.039 92.443</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">PT629.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T13:00:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.77860 -13.99703 -9.94553 -9.93864 -9.90396 -9.89991 -9.89963 -9.89415 -9.89088 -9.88830 -9.88516 -0.95268 -0.82891 -0.75688 -0.71290 -0.66901 -0.64984 -0.60544 -0.55857 -0.53095 -0.49161 -0.48158 -0.46723 -0.44903 -0.41005 -0.39578 -0.37881 -0.37449 -0.36817 -0.34351 -0.33767 -0.32464 -0.30919 -0.30307 -0.29317 -0.28512 -0.23231 -0.22214 -0.20696 -0.15105</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.02752 -0.01795 0.00421 0.03957 0.06678 0.09834 0.11108 0.11395 0.12241 0.13290 0.14356 0.15564 0.16195 0.16961 0.18187 0.18611 0.19636 0.21791 0.23401 0.24986 0.25668 0.26532 0.28380 0.28949 0.29520 0.30698 0.31597 0.32960 0.34956 0.35021 0.36528 0.37231 0.37594 0.38322 0.39505 0.40659 0.40973 0.42353 0.42754 0.43368 0.45063 0.46592 0.46833 0.49748 0.51940 0.53334 0.55337 0.56861 0.57120 0.59664 0.61938 0.64404 0.66873 0.69891 0.72555 0.73647 0.75517 0.76988 0.83027 0.85572 0.87914 0.91192 0.92156 0.95324 0.95777 0.98960 1.00772 1.02330 1.06396 1.07927 1.13538 1.16396 1.18830 1.19913 1.24781 1.30447 1.31954 1.39012 1.40299 1.45429 1.73546 22.29011 22.44658 22.55544 22.59285 22.65264 22.69047 22.70241 22.71247 22.79711 31.50393 41.53245</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.448502 -0.715380 0.396474 -0.585420 -0.573946 0.056377 0.537869 -0.347870 -0.434641 -0.032148 -0.601334 0.226097 0.247286 0.237824 0.209104 0.215671 0.226949 0.300038 0.303894 0.350567 0.211657 0.219434</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.097935 -0.111448 0.396474 -0.112037 -0.336122 0.056377 0.537869 -0.138766 -0.218970 0.194800 -0.170243</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">-9.14625354e-01 -4.42633591e-01 5.56106549e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38866464e+02 -4.69550960e+00 1.28399142e+02 -7.87976858e+00 2.14986765e+00 5.79722092e+01</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">-8.3273 -0.0006 0.0005 0.0007 1.4100 11.1305 44.5082 74.3390 132.6552</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">44.4637 74.3249 132.6536 150.7619 215.8757 281.5771 287.8854 297.8729 328.5341 331.5143 355.5642 382.8507 437.9129 459.3429 492.0532 541.6650 579.9987 653.3333 710.0053 731.5265 780.8596 787.3211 870.1602 894.9912 912.7664 931.9036 945.4438 953.2736 1016.5206 1034.0113 1079.8759 1119.9734 1155.8768 1169.6101 1213.1829 1231.3970 1266.5003 1288.7546 1320.9360 1330.5419 1395.0001 1425.5715 1444.2250 1464.2608 1504.9153 1604.9551 1633.1543 1644.2803 1656.3980 2975.1040 3026.4110 3078.9747 3092.6761 3105.4544 3120.2103 3136.8701 3192.6845 3574.1762 3591.1253 3715.1655</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.6456 3.1777 3.8317 2.9163 3.2546 3.6665 1.1216 1.2554 2.2086 1.1863 5.3767 2.3833 2.7954 4.5014 3.2800 2.5380 2.6597 2.4549 3.5404 4.7573 3.7713 1.5709 1.5166 1.3882 1.5246 1.9299 1.5390 2.3812 1.1543 1.6131 2.0558 1.7539 1.1850 1.6215 1.3333 1.9264 1.4772 1.2298 1.7882 2.2396 6.2775 1.1996 1.9006 1.5221 3.2593 6.7984 1.9470 1.9872 4.7386 1.0612 1.0970 1.0669 1.0860 1.0874 1.0909 1.0959 1.1143 1.0447 1.0660 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0031 0.0103 0.0397 0.0391 0.0894 0.1713 0.0548 0.0656 0.1405 0.0768 0.4005 0.2058 0.3158 0.5596 0.4679 0.4387 0.5272 0.6174 1.0515 1.4999 1.3548 0.5737 0.6766 0.6552 0.7484 0.9875 0.8105 1.2749 0.7028 1.0161 1.4125 1.2962 0.9328 1.3069 1.1562 1.7210 1.3961 1.2035 1.8384 2.3360 7.1975 1.4364 2.3357 1.9227 4.3491 10.3177 3.0597 3.1655 7.6600 5.5343 5.9198 5.9593 6.1202 6.1787 6.2573 6.3534 6.6922 7.8634 8.0994 8.9784</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.3248 0.3975 0.1280 5.7958 14.0938 29.6803 11.4478 397.6577 7.0437 4.4556 3.1510 2.9072 12.3877 3.1483 10.3463 1.0972 6.5386 10.4705 0.7667 38.6881 10.7129 50.1422 27.1343 1.6319 10.5090 16.6184 70.7193 1.0944 19.8058 10.7303 73.3142 5.5118 113.1190 41.3271 9.7496 33.2866 21.1565 1.0151 0.5314 26.5390 30.2318 3.6027 12.7192 63.5461 166.6029 9.0475 8.1891 192.0420 18.9366 17.7523 6.3130 20.1887 8.3575 23.4688 11.4547 24.2523 30.6379 58.1861 23.0741 18.0268</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.03 0.20 0.00 0.00 0.12 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 0.01 -0.12 -0.01 0.00 -0.10 0.00 -0.11 -0.03 0.02 0.05 -0.18 0.02 0.29 0.24 -0.02 -0.08 0.43 0.01 0.00 0.20 -0.02 0.01 -0.22 -0.01 0.01 -0.18 0.00 -0.35 -0.08 0.00 0.00 -0.03 0.01 0.00 0.13 -0.01 0.01 -0.12 0.03 -0.07 -0.35 0.03 0.29 -0.14 -0.05 0.05 0.01 0.13 -0.03 0.00 0.02 0.06 0.03 0.03 0.08 0.03 0.07 0.04 0.03 -0.01 0.03 0.00 0.08 -0.01 0.00 -0.01 -0.02 -0.03 0.04 -0.03 -0.03 0.00 0.06 0.04 -0.27 -0.23 -0.07 0.02 0.06 0.03 0.02 0.08 0.02 0.10 0.07 0.05 -0.04 -0.04 -0.05 0.04 -0.07 -0.06 0.17 0.26 0.11 0.14 -0.07 -0.02 0.17 0.00 0.02 -0.08 0.03 -0.02 -0.31 -0.26 -0.08 -0.46 -0.43 -0.14 0.03 -0.03 0.27 -0.05 0.00 0.17 -0.01 -0.03 0.01 -0.01 -0.03 -0.11 -0.02 -0.03 0.03 0.01 -0.02 0.02 -0.03 0.00 -0.01 0.00 0.00 -0.18 -0.02 0.01 -0.22 0.08 0.10 -0.03 0.02 0.02 -0.03 -0.10 -0.19 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                        z3="0.221217"/>
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                  <bond atomRefs2="a2 a19" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,4,9,8,5,3,7,6,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:22ONC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s3;s2s5;s6;s7s8;s4;s10;s4;s4;s5;s8;s9;s10;s2;s2;s1;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
