<?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-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000111236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.6752"
                        y3="0.0047"
                        z3="-0.3497"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.4468"
                        y3="0.0028"
                        z3="-0.9044"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8678"
                        y3="0.0010"
                        z3="-0.4282"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.5249"
                        y3="1.2080"
                        z3="-0.1895"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5221"
                        y3="-1.2079"
                        z3="-0.1918"/>
                  <atom elementType="C" id="a6" x3="3.5928" y3="0.0047" z3="0.7477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8363"
                        y3="1.2061"
                        z3="0.2857"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8337"
                        y3="-1.2099"
                        z3="0.2832"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.4907"
                        y3="-0.0028"
                        z3="0.5219"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.9895"
                        y3="-0.0095"
                        z3="0.2286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3712"
                        y3="0.0029"
                        z3="-0.0036"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.4280"
                        y3="0.9020"
                        z3="1.3552"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.4151"
                        y3="-0.8817"
                        z3="1.3676"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.0239"
                        y3="2.1553"
                        z3="-0.3712"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.0191"
                        y3="-2.1538"
                        z3="-0.3753"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3480"
                        y3="2.1459"
                        z3="0.4715"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3434"
                        y3="-2.1511"
                        z3="0.4670"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.5119"
                        y3="-0.0043"
                        z3="0.8917"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.7159"
                        y3="-0.0097"
                        z3="1.0463"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.1657"
                        y3="-0.8932"
                        z3="-0.3940"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1792"
                        y3="0.8630"
                        z3="-0.4057"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1944"
                        y3="0.0024"
                        z3="1.0849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 1"/>
               <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/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,9,7,8,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ON2C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s7s8;s6;s1s2;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;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-15331.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=000111236.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000111236</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 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 11 3 11 4 5 7 14 8 15 10 12 13 9 16 9 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4305 1.3491 1.3982 1.2907 1.3949 1.3948 1.3948 1.0869 1.395 1.0869 1.4901 1.0961 1.0962 1.3948 1.0861 1.3949 1.086 1.0861 1.0938 1.0953 1.0953 1.1028</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="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 3 2 2 4 3 3 7 3 3 8 1 1 1 10 10 12 4 4 9 5 5 9 7 7 8 6 6 6 19 19 20 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">11 11 4 5 5 7 14 14 8 15 15 10 12 13 12 13 13 9 16 16 9 17 17 8 18 18 19 20 21 20 21 21 2 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">115.0365 115.8284 120.0063 119.9933 120.0004 120.002 120.5587 119.4393 120.0017 120.5686 119.4298 109.5119 109.193 109.2599 109.9874 109.9531 108.9161 119.9985 120.0039 119.9976 119.9925 120.0102 119.9973 120.0049 119.9996 119.9955 111.2271 110.8857 110.8855 108.5413 108.5471 106.5989 120.8764 114.0901 125.0335</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">11 11 11 6 6 11 11 3 3 2 2 5 5 2 2 4 4 3 3 14 14 3 3 15 15 1 1 1 12 12 12 13 13 13 4 4 16 16 5 5 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">6 6 6 11 11 3 3 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">10 12 13 2 22 4 5 1 22 7 14 7 14 8 15 8 15 9 16 9 16 9 17 9 17 19 20 21 19 20 21 19 20 21 8 18 8 18 7 18 7 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">179.3364 -60.1774 58.8509 179.9952 0.0414 90.0008 -89.9966 -179.9934 -0.045 -179.9929 0.0429 0.0045 -179.9598 -179.995 -0.0468 0.0077 179.9558 -0.015 -179.9953 179.9496 -0.0307 -0.0093 179.9796 -179.958 0.0309 179.9926 -59.1212 59.0991 59.9913 -179.1225 -60.9022 -59.9449 60.9412 179.1616 0.0134 -179.9861 179.9937 -0.0058 -0.0012 179.9982 -179.9901 0.0093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</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= 3605 LenP2D= 12522.</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= 9.46D-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 4 out of a maximum of 109</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">0.00897 0.01288 0.01716 0.02138 0.02154 0.02156 0.02157 0.02157 0.02157 0.02158 0.02169 0.02240 0.02363 0.02793 0.03138 0.05315 0.05733 0.06010 0.06020 0.11032 0.13536 0.14667 0.15998 0.16000 0.16000 0.16000 0.16000 0.16039 0.16108 0.16250 0.18901 0.22000 0.22025 0.22090 0.23253 0.23930 0.24943 0.28108 0.33448 0.33645 0.33886 0.34116 0.34212 0.34275 0.34587 0.35053 0.35171 0.35215 0.35273 0.35353 0.35442 0.42207 0.42488 0.46273 0.46483 0.46488 0.46673 0.48866 0.53335 0.72816</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.57281229D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00282390 0.00001018 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000407 0.00000210 0.00000210</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">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 A35 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">2.81073 2.62076 2.69563 2.43612 2.68586 2.68586 2.66796 2.07016 2.66794 2.07016 2.88461 2.09544 2.09553 2.67416 2.07184 2.67416 2.07185 2.07011 2.08947 2.08429 2.08429 2.10089 2.02037 2.11749 2.09811 2.09807 2.08506 2.09448 2.07922 2.10937 2.09450 2.07919 2.10938 1.86089 1.90750 1.90814 1.94317 1.94315 1.90030 2.10510 2.08317 2.09491 2.10508 2.08318 2.09492 2.08208 2.10054 2.10055 1.91942 1.92932 1.92924 1.89623 1.89609 1.89277 2.09054 2.01113 2.18151 3.13140 -1.04955 1.02884 3.14009 -0.00284 1.60420 -1.60496 3.13999 -0.00013 3.08821 -0.03730 0.01368 -3.11182 -3.08823 0.03732 -0.01370 3.11184 -0.00562 3.13887 3.11960 -0.01909 0.00566 -3.13883 -3.11961 0.01909 3.14101 -1.04838 1.04744 1.06184 -3.12755 -1.03172 -1.06225 1.03155 3.12737 -0.00251 -3.13827 3.13617 0.00041 0.00249 3.13825 -3.13619 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">0.00102 0.00082 -0.00073 -0.00036 -0.00009 -0.00010 0.00007 -0.00015 0.00007 -0.00015 -0.00034 -0.00034 -0.00033 -0.00020 -0.00015 -0.00020 -0.00015 -0.00010 -0.00036 -0.00008 -0.00008 -0.00017 -0.00022 0.00080 0.00012 0.00009 -0.00020 0.00013 0.00003 -0.00017 0.00013 0.00003 -0.00016 0.00023 -0.00015 -0.00016 -0.00003 -0.00003 0.00013 -0.00006 0.00012 -0.00005 -0.00006 0.00012 -0.00006 0.00006 -0.00003 -0.00003 0.00021 0.00013 0.00013 -0.00015 -0.00014 -0.00020 0.00044 -0.00028 -0.00016 0.00000 0.00002 -0.00001 -0.00005 0.00002 -0.00003 0.00002 0.00006 -0.00002 0.00007 0.00004 0.00000 -0.00002 -0.00007 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00006 0.00010 0.00002 -0.00006 -0.00003 -0.00010 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">0.00408 0.00260 -0.00125 -0.00066 -0.00023 -0.00022 -0.00058 -0.00017 -0.00058 -0.00017 0.00020 -0.00052 -0.00051 -0.00043 -0.00001 -0.00043 -0.00001 -0.00022 0.00030 -0.00050 -0.00050 -0.00048 -0.00291 0.00285 -0.00014 -0.00012 0.00032 -0.00032 -0.00061 0.00094 -0.00032 -0.00062 0.00095 -0.00118 -0.00115 -0.00114 0.00086 0.00087 0.00161 0.00022 -0.00024 0.00002 0.00022 -0.00024 0.00002 -0.00009 0.00005 0.00005 0.00061 -0.00150 -0.00152 0.00035 0.00034 0.00180 0.00002 -0.00154 0.00152 0.00018 -0.00012 0.00046 0.00003 -0.00040 -0.00055 0.00043 -0.00037 0.00010 0.00019 0.00003 -0.00077 -0.00093 -0.00019 -0.00002 0.00077 0.00093 -0.00009 -0.00001 0.00006 0.00014 0.00009 0.00002 -0.00006 -0.00013 -0.00006 -0.00019 0.00009 0.00157 0.00145 0.00172 -0.00168 -0.00181 -0.00153 0.00094 0.00026 0.00086 0.00019 -0.00094 -0.00027 -0.00087 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00111 0.00050 -0.00131 -0.00077 0.00015 0.00012 0.00053 -0.00024 0.00053 -0.00024 -0.00103 -0.00070 -0.00070 -0.00004 -0.00035 -0.00003 -0.00036 -0.00009 -0.00125 0.00015 0.00015 -0.00009 -0.00030 0.00233 0.00057 0.00039 -0.00092 0.00071 0.00062 -0.00132 0.00070 0.00063 -0.00132 0.00033 -0.00098 -0.00109 0.00024 0.00021 0.00120 -0.00041 0.00077 -0.00036 -0.00039 0.00076 -0.00036 0.00029 -0.00015 -0.00015 0.00074 0.00170 0.00170 -0.00086 -0.00084 -0.00257 0.00122 -0.00024 -0.00098 0.00034 0.00029 0.00050 -0.00249 0.00114 -0.00034 0.00033 0.00282 -0.00119 0.00176 0.00096 0.00104 0.00024 -0.00176 -0.00097 -0.00104 -0.00025 0.00061 -0.00021 0.00144 0.00062 -0.00061 0.00019 -0.00143 -0.00063 0.00001 0.00050 -0.00050 0.00086 0.00135 0.00035 -0.00099 -0.00050 -0.00150 -0.00225 -0.00006 -0.00143 0.00077 0.00225 0.00006 0.00144 -0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">0.00519 0.00310 -0.00256 -0.00143 -0.00007 -0.00010 -0.00005 -0.00042 -0.00005 -0.00042 -0.00083 -0.00122 -0.00121 -0.00048 -0.00036 -0.00047 -0.00037 -0.00031 -0.00095 -0.00035 -0.00035 -0.00058 -0.00322 0.00518 0.00044 0.00027 -0.00061 0.00039 0.00001 -0.00038 0.00037 0.00001 -0.00037 -0.00085 -0.00214 -0.00223 0.00110 0.00107 0.00280 -0.00019 0.00053 -0.00034 -0.00017 0.00052 -0.00034 0.00020 -0.00010 -0.00010 0.00135 0.00020 0.00018 -0.00051 -0.00050 -0.00077 0.00124 -0.00179 0.00054 0.00052 0.00016 0.00097 -0.00246 0.00075 -0.00089 0.00076 0.00245 -0.00109 0.00194 0.00098 0.00027 -0.00069 -0.00195 -0.00100 -0.00027 0.00068 0.00052 -0.00022 0.00150 0.00076 -0.00052 0.00021 -0.00149 -0.00076 -0.00005 0.00031 -0.00041 0.00244 0.00280 0.00208 -0.00268 -0.00231 -0.00304 -0.00131 0.00021 -0.00056 0.00096 0.00131 -0.00021 0.00057 -0.00095</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">2.81592 2.62386 2.69307 2.43468 2.68579 2.68576 2.66791 2.06974 2.66789 2.06974 2.88378 2.09422 2.09432 2.67369 2.07148 2.67370 2.07148 2.06980 2.08852 2.08393 2.08394 2.10031 2.01716 2.12267 2.09854 2.09833 2.08445 2.09486 2.07923 2.10899 2.09487 2.07920 2.10901 1.86005 1.90537 1.90591 1.94427 1.94422 1.90310 2.10491 2.08370 2.09457 2.10491 2.08369 2.09458 2.08228 2.10043 2.10045 1.92076 1.92952 1.92942 1.89573 1.89559 1.89200 2.09179 2.00934 2.18205 3.13192 -1.04939 1.02981 3.13762 -0.00210 1.60331 -1.60420 -3.14075 -0.00122 3.09015 -0.03631 0.01395 -3.11251 -3.09018 0.03632 -0.01397 3.11252 -0.00510 3.13865 3.12111 -0.01833 0.00513 -3.13862 -3.12110 0.01833 3.14096 -1.04807 1.04703 1.06428 -3.12475 -1.02964 -1.06493 1.02923 3.12433 -0.00382 -3.13806 3.13560 0.00136 0.00380 3.13805 -3.13562 -0.00137</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">0.001020 0.000216 0.009145 0.002821</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">-1.108172e-05</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 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 11 3 11 4 5 7 14 8 15 10 12 13 9 16 9 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4874 1.3868 1.4265 1.2891 1.4213 1.4213 1.4118 1.0955 1.4118 1.0955 1.5265 1.1089 1.1089 1.4151 1.0964 1.4151 1.0964 1.0955 1.1057 1.103 1.103 1.1117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.001|-DE/DX =    0.0008|-DE/DX =   -0.0007|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 3 2 2 4 3 3 7 3 3 8 1 1 1 10 10 12 4 4 9 5 5 9 7 7 8 6 6 6 19 19 20 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">11 11 4 5 5 7 14 14 8 15 15 10 12 13 12 13 13 9 16 16 9 17 17 8 18 18 19 20 21 20 21 21 2 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">115.7587 121.3234 120.2126 120.2103 119.4649 120.0046 119.1307 120.8582 120.0057 119.129 120.8588 106.6214 109.2919 109.3284 111.3353 111.3341 108.8793 120.6131 119.3571 120.0296 120.6124 119.3572 120.0301 119.2945 120.3518 120.3529 109.9744 110.542 110.5374 108.646 108.6377 108.4475 119.7793 115.2292 124.9914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0002|-DE/DX =    0.0008|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 11 11 6 6 11 11 3 3 2 2 5 5 2 2 4 4 3 3 14 14 3 3 15 15 1 1 1 12 12 12 13 13 13 4 4 16 16 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">6 6 6 11 11 3 3 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">10 12 13 2 22 4 5 1 22 7 14 7 14 8 15 8 15 9 16 9 16 9 17 9 17 19 20 21 19 20 21 19 20 21 8 18 8 18 7 18 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">179.4161 -60.1349 58.9483 179.9138 -0.1629 91.9139 -91.9576 -180.092 -0.0073 176.9413 -2.137 0.784 -178.2943 -176.9425 2.138 -0.7851 178.2955 -0.3219 179.8439 178.7402 -1.094 0.3241 -179.8418 -178.7403 1.0939 179.9664 -60.0679 60.014 60.8389 -179.1954 -59.1135 -60.8625 59.1032 179.1851 -0.1439 -179.8097 179.6892 0.0234 0.1428 179.8086 -179.6903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="2.6752"
                                 y3="0.0047"
                                 z3="-0.3497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.4468"
                                 y3="0.0028"
                                 z3="-0.9044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.8678"
                                 y3="0.0010"
                                 z3="-0.4282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.5249"
                                 y3="1.2080"
                                 z3="-0.1895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.5221"
                                 y3="-1.2079"
                                 z3="-0.1918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.5928" y3="0.0047" z3="0.7477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.8363"
                                 y3="1.2061"
                                 z3="0.2857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8337"
                                 y3="-1.2099"
                                 z3="0.2832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.4907"
                                 y3="-0.0028"
                                 z3="0.5219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.9895"
                                 y3="-0.0095"
                                 z3="0.2286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3712"
                                 y3="0.0029"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.4280"
                                 y3="0.9020"
                                 z3="1.3552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.4151"
                                 y3="-0.8817"
                                 z3="1.3676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.0239"
                                 y3="2.1553"
                                 z3="-0.3712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.0191"
                                 y3="-2.1538"
                                 z3="-0.3753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.3480"
                                 y3="2.1459"
                                 z3="0.4715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3434"
                                 y3="-2.1511"
                                 z3="0.4670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.5119"
                                 y3="-0.0043"
                                 z3="0.8917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.7159"
                                 y3="-0.0097"
                                 z3="1.0463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.1657"
                                 y3="-0.8932"
                                 z3="-0.3940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.1792"
                                 y3="0.8630"
                                 z3="-0.4057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1944"
                                 y3="0.0024"
                                 z3="1.0849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,9,7,8,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ON2C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s7s8;s6;s1s2;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;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">3.9256293 0.4254495 0.4066262</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.04463 -0.02367 -0.02055 0.06801 0.08214 0.09477 0.10816 0.11468 0.13064 0.14106 0.14801 0.15087 0.15514 0.16110 0.16318 0.17779 0.18508 0.19804 0.21037 0.22687 0.23715 0.23938 0.26815 0.27130 0.27608 0.28078 0.29253 0.30456 0.31289 0.31517 0.33591 0.33667 0.35603 0.36407 0.37121 0.38759 0.38919 0.39687 0.40775 0.41754 0.43510 0.45533 0.46114 0.48070 0.49098 0.49128 0.53258 0.55353 0.58650 0.61712 0.62101 0.63051 0.65713 0.66691 0.67879 0.74438 0.77006 0.78210 0.82157 0.85524 0.87579 0.90040 0.91307 0.92340 0.95079 0.97725 0.99239 1.04777 1.04812 1.07748 1.08311 1.11205 1.14921 1.16639 1.22405 1.25123 1.25888 1.30859 1.40539 1.50228 1.68875 22.31312 22.43684 22.48772 22.54809 22.56797 22.62432 22.65667 22.68306 22.80159 31.53586 41.50060</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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">2   N  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">3   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">4   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">5   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">6   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">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">1.13226 0.85943 0.94796 0.86169 1.00989 1.28448 1.17275 0.12868 0.44856 0.32480 1.15960 0.83052 0.86996 0.77691 0.93808 0.91162 1.11826 -0.10275 0.26941 0.27125 1.17433 0.81395 0.76512 0.35889 0.85914 0.95679 0.79324 -0.10404 -0.10766 0.17743 1.17433 0.81406 0.75118 0.51921 0.91140 0.92826 0.80213 0.10227 0.17168 0.23066 1.17433 0.81406 0.75118 0.51922 0.91145 0.92817 0.80214 0.10263 0.17118 0.23079 1.17432 0.81423 0.75029 0.57334 0.84602 0.97742 0.80428 0.04172 0.17996 0.09450 1.17439 0.81413 0.75708 0.49871 0.90532 0.94100 0.77587 0.03218 0.09273 0.21921 1.17439 0.81413 0.75708 0.49878 0.90526 0.94105 0.77580 0.03181 0.09331 0.21914 1.17436 0.81417 0.75329 0.51274 0.92337 0.91553 0.79332 0.16273 -0.02872 0.23613 1.17416 0.81433 0.72778 0.66732 0.87515 0.94468 0.92842 0.11942 0.23626 0.19269 1.17445 0.81427 0.78709 0.43094 0.81006 0.79008 0.95064 -0.03876 0.20179 0.26101 0.52096 0.26695 0.52095 0.26766 0.51774 0.23126 0.51774 0.23126 0.52070 0.24867 0.52072 0.24861 0.52065 0.24837 0.51143 0.27601 0.51125 0.25251 0.51126 0.25230 0.51415 0.28174</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8431 -0.0040 3.6815</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1171</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.9889 -59.9946 -70.4064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0055 4.9164 0.0194</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8077 0.8020 -9.6097 -0.0055 4.9164 0.0194</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.8846 0.0346 -3.8675 -15.1997 0.0013 26.3312 0.1663 0.0078 -2.7859 0.0147</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2851.2388 -298.2468 -186.2604 0.2751 -3.6096 0.2243 0.0561 4.4475 -0.0609 -551.1169 -569.9621 -88.7451 0.0283 -10.1548 0.0565</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="2.734466"
                                 y3="0.002967"
                                 z3="-0.266167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.45936"
                                 y3="0.002686"
                                 z3="-0.696281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.907314"
                                 y3="0.000828"
                                 z3="-0.287619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.605675"
                                 y3="1.227462"
                                 z3="-0.121051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.603141"
                                 y3="-1.227629"
                                 z3="-0.123904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.766757"
                                 y3="0.005462"
                                 z3="0.80465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.975501"
                                 y3="1.219228"
                                 z3="0.220646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.972964"
                                 y3="-1.223046"
                                 z3="0.217828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.667681"
                                 y3="-0.00283"
                                 z3="0.39381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.1228"
                                 y3="-0.010027"
                                 z3="0.103927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.41694"
                                 y3="0.003078"
                                 z3="0.166803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.64534"
                                 y3="0.914149"
                                 z3="1.428438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.633366"
                                 y3="-0.889895"
                                 z3="1.445135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.070916"
                                 y3="2.170891"
                                 z3="-0.276142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.066405"
                                 y3="-2.169572"
                                 z3="-0.281173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.503178"
                                 y3="2.171651"
                                 z3="0.349028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.498651"
                                 y3="-2.176863"
                                 z3="0.344025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.731322"
                                 y3="-0.004227"
                                 z3="0.655893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.935442"
                                 y3="-0.008284"
                                 z3="0.853714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.223903"
                                 y3="-0.911426"
                                 z3="-0.523585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.235642"
                                 y3="0.878129"
                                 z3="-0.540245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.280732"
                                 y3="0.002169"
                                 z3="1.27017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,9,7,8,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ON2C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s7s8;s6;s1s2;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.315406 0.000000 3.641844 1.426467 0.000000 4.511904 2.468873 1.421296 0.000000 4.511036 2.468846 1.421297 2.455093 0.000000 1.487373 3.632035 4.800001 5.586880 5.587354 0.000000 5.858328 3.757526 2.453615 1.411824 2.826516 6.875487 0.000000 5.857655 3.757508 2.453621 2.826536 1.411813 6.875859 2.442277 0.000000 6.436077 4.268582 2.843234 2.455721 2.455704 7.445785 1.415107 1.415107 0.000000 2.416874 4.731614 6.042823 6.845026 6.839061 1.526468 8.191897 8.186928 8.795262 0.000000 1.386844 1.289137 2.368262 3.273863 3.274148 2.434849 4.558011 4.558207 5.089690 3.706416 0.000000 2.128763 3.936454 4.950320 5.483816 5.877375 1.108858 6.737015 7.059400 7.442552 2.188908 2.718003 0.000000 2.129267 3.931498 4.941012 5.863760 5.476947 1.108908 7.044494 6.727620 7.429498 2.188931 2.709995 1.804161 0.000000 4.379603 2.686889 2.176251 1.095482 3.443309 5.409276 2.186299 3.921811 3.452114 6.577460 3.329420 5.169919 5.870389 0.000000 4.377987 2.686816 2.176233 3.443297 1.095480 5.410105 3.921790 2.186294 3.452102 6.566445 3.329880 5.884951 5.167742 4.340469 0.000000 6.632486 4.636679 3.443298 2.170941 3.922870 7.599469 1.096373 3.438358 2.181155 8.900972 5.379915 7.338103 7.842498 2.511322 5.018091 0.000000 6.631420 4.636650 3.443303 3.922892 2.170935 7.600057 3.438364 1.096375 2.181162 8.892819 5.380203 7.859193 7.330374 5.018114 2.511323 4.348519 0.000000 7.522515 5.363916 3.938689 3.448241 3.448232 8.499386 2.183848 2.183859 1.095455 9.869570 6.167689 8.462193 8.448390 4.358715 4.358718 2.517329 2.517357 0.000000 3.391239 5.691228 6.937293 7.703615 7.698881 2.169283 9.017342 9.013307 9.614130 1.105699 4.570430 2.534908 2.535068 7.423909 7.415187 9.700226 9.693535 10.668598 0.000000 2.664521 4.854513 6.203202 7.167985 6.846040 2.174435 8.504339 8.236227 8.984844 1.102956 3.975666 3.104026 2.531034 7.013319 6.419476 9.296707 8.856468 10.065817 1.794131 0.000000 2.664003 4.858356 6.210426 6.863045 7.167742 2.174377 8.253374 8.507105 8.995427 1.102957 3.980969 2.531022 3.104019 6.443109 7.005099 8.878682 9.295310 10.077186 1.794037 1.789671 0.000000 2.115106 2.131099 2.685936 3.430479 3.431117 2.529237 4.549533 4.550001 5.025417 4.015191 1.111743 2.539317 2.522157 3.553123 3.554177 5.333006 5.333706 6.043357 4.673315 4.427280 4.436916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.1342396 0.3975887 0.3779008</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="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= 3577 LenP2D= 12376.</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= 1.06D-03 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">-478.649686405673</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.692206477675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042520072003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.807690696932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115484219256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.338315915653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.469374781279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.795577786530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.457261870877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.855758195423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060180408893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856000542831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242347407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856077662481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077119650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856092330583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014668102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856214779190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122448607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856214763130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856214965715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856215064490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856215082401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856215082730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856215082779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.856215082789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-478.856215083</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.771939427995e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.218014021336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.105789616987e+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=39780525.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       73242 IEndB=       73242 NGot=  2818572288 MDV=  2779968016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2779968016 LenY=  2779950151</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">7.25117430e-01 -1.57785751e-03 1.44840139e+00</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">0.008006264 -0.000119869 -0.029050583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019335900 0.000033533 -0.002149020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982041 0.000010074 -0.003029360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955516 0.016820363 0.000297643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003086426 -0.016880346 0.000297574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006230295 0.000156145 0.022731028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003586225 0.007633661 0.000935625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003490090 -0.007520189 0.000911233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015464729 -0.000098242 0.005515628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013377376 -0.000170450 -0.013140428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013538546 0.000103543 -0.003223949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750930 0.006153101 0.006888115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001894333 -0.006012708 0.006916446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793281 0.003543107 -0.002385888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004812143 -0.003515398 -0.002395084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002705544 0.005929891 0.001181361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707138 -0.005980361 0.001176647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006368717 -0.000006707 0.002158271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691871 0.000022144 0.005417857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447684 -0.005520585 -0.002113822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001547018 0.005470391 -0.002189451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004711595 -0.000051097 0.005250157</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029050583</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007740052</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865354700545</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865453728109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099027563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865417505245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036222864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865485773352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068268108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865490843979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005070627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456407934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034436045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456452837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456491903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456557415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456570503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456571232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456571239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456571248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-478.865456571</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.764378491820e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.193930123741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.990901276650e+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=39780525.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       73242 IEndB=       73242 NGot=  2818572288 MDV=  2779968016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2779968016 LenY=  2779950151</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">
                  <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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.801903 -13.998835 -9.997980 -9.968400 -9.940652 -9.902819 -9.902818 -9.900795 -9.899886 -9.899868 -9.897863 -0.984531 -0.855410 -0.763836 -0.709586 -0.669967 -0.666440 -0.588401 -0.558859 -0.543034 -0.521743 -0.481285 -0.467902 -0.440465 -0.429049 -0.404378 -0.385923 -0.369051 -0.362164 -0.355597 -0.352589 -0.329057 -0.318017 -0.312033 -0.298576 -0.297635 -0.255503 -0.226365 -0.221362 -0.186747 -0.045071 -0.027698 -0.026079 0.046232 0.079180 0.086065 0.103284 0.107210 0.125382 0.136509 0.143907 0.145373 0.152991 0.155493 0.158579 0.175536 0.176308 0.188016 0.195815 0.223224 0.232580 0.236952 0.264234 0.265559 0.274389 0.277636 0.288516 0.298705 0.303825 0.309920 0.318577 0.339672 0.358557 0.361291 0.361519 0.376558 0.390001 0.393161 0.405125 0.414439 0.429914 0.437786 0.446591 0.468958 0.472156 0.482831 0.517797 0.544000 0.584261 0.611833 0.614689 0.622917 0.626577 0.633847 0.670981 0.731601 0.773089 0.783016 0.811079 0.848753 0.861161 0.904817 0.912646 0.919415 0.946798 0.968173 0.982414 1.039099 1.046645 1.072356 1.074070 1.102869 1.134742 1.159447 1.201139 1.238703 1.253782 1.300155 1.394686 1.488768 1.664287 22.302311 22.424723 22.481645 22.537978 22.559607 22.607055 22.638107 22.669227 22.773990 31.526258 41.488482</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.116449 22.045756 15.957504 15.959960 15.956322 15.955830 15.956845 15.956593 15.954309 15.956105 15.956433 2.517007 2.009074 1.552733 1.551719 1.607240 1.721815 1.661697 1.568998 1.449347 1.555830 1.248392 1.417022 1.057435 1.397149 1.345160 1.293333 1.184327 1.433333 1.167943 1.366874 1.132613 1.233358 1.374172 2.027001 1.388347 1.418621 2.108423 1.131921 1.525934 1.703180 1.593909 1.504993 2.151005 1.240163 1.244238 1.496474 1.368731 1.375589 1.171829 1.126486 0.970061 1.259774 1.166170 1.227759 1.433644 1.127117 1.788294 1.553928 0.902316 1.441934 1.021747 1.480391 1.424208 1.329944 1.210705 1.446031 1.814467 1.288668 1.138372 2.080679 1.304966 1.428365 2.076222 1.595631 1.933087 1.471048 1.606315 1.906686 1.662777 2.009025 2.457951 1.552887 2.631150 1.876854 1.714347 2.864817 2.321956 2.235336 2.135437 1.784683 2.104933 2.789692 2.494999 2.241199 2.790770 2.552645 2.300209 2.650603 2.973902 2.850334 2.910399 2.877270 2.959976 2.959974 2.852603 2.763365 2.980353 2.530499 2.662240 2.579878 2.684516 2.635049 2.514534 2.740654 2.641197 2.963303 2.639206 3.836854 3.050566 5.148552 57.406983 57.398882 57.403685 57.407701 57.406018 57.382773 57.391706 57.395187 57.380722 80.068834 105.848510</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.764378491820D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT402.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 15:40:14 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.170524 -0.042880 0.312792 -0.405183 -0.405154 -0.256081 -0.210625 -0.210757 -0.256923 -0.680209 -0.181564 0.212084 0.211393 0.250999 0.250998 0.230635 0.230670 0.230980 0.212566 0.236240 0.236430 0.204111</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.90282 -9.90282 -9.90080 -9.89989 -9.89987 -9.89786 -0.98453 -0.85541 -0.76384 -0.70959 -0.66997 -0.66644 -0.58840 -0.55886 -0.54303 -0.52174 -0.48128 -0.46790 -0.44047 -0.42905 -0.40438 -0.38592 -0.36905 -0.36216 -0.35560 -0.35259 -0.32906 -0.31802 -0.31203 -0.29858 -0.29764 -0.25550 -0.22637 -0.22136 -0.18675</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.04507 -0.02770 -0.02608 0.04623 0.07918 0.08606 0.10328 0.10721 0.12538 0.13651 0.14391 0.14537 0.15299 0.15549 0.15858 0.17554 0.17631 0.18802 0.19582 0.22322 0.23258 0.23695 0.26423 0.26556 0.27439 0.27764 0.28852 0.29870 0.30383 0.30992 0.31858 0.33967 0.35856 0.36129 0.36152 0.37656 0.39000 0.39316 0.40513 0.41444 0.42991 0.43779 0.44659 0.46896 0.47216 0.48283 0.51780 0.54400 0.58426 0.61183 0.61469 0.62292 0.62658 0.63385 0.67098 0.73160 0.77309 0.78302 0.81108 0.84875 0.86116 0.90482 0.91265 0.91942 0.94680 0.96817 0.98241 1.03910 1.04665 1.07236 1.07407 1.10287 1.13474 1.15945 1.20114 1.23870 1.25378 1.30016 1.39469 1.48877 1.66429 22.30231 22.42472 22.48164 22.53798 22.55961 22.60706 22.63811 22.66923 22.77399 31.52626 41.48848</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <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="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>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-18.80190 -13.99883 -9.99798 -9.96840 -9.94065 -9.90282 -9.90282 -9.90080 -9.89989 -9.89987 -9.89786 -0.98453 -0.85541 -0.76384 -0.70959 -0.66997 -0.66644 -0.58840 -0.55886 -0.54303 -0.52174 -0.48128 -0.46790 -0.44047 -0.42905 -0.40438 -0.38592 -0.36905 -0.36216 -0.35560 -0.35259 -0.32906 -0.31802 -0.31203 -0.29858 -0.29764 -0.25550 -0.22637 -0.22136 -0.18675 -0.04507 -0.02770 -0.02608 0.04623 0.07918 0.08606 0.10328 0.10721 0.12538 0.13651 0.14391 0.14537 0.15299 0.15549 0.15858 0.17554 0.17631 0.18802 0.19582 0.22322 0.23258 0.23695 0.26423 0.26556 0.27439 0.27764 0.28852 0.29870 0.30383 0.30992 0.31858 0.33967 0.35856 0.36129 0.36152 0.37656 0.39000 0.39316 0.40513 0.41444 0.42991 0.43779 0.44659 0.46896 0.47216 0.48283 0.51780 0.54400 0.58426 0.61183 0.61469 0.62292 0.62658 0.63385 0.67098 0.73160 0.77309 0.78302 0.81108 0.84875 0.86116 0.90482 0.91265 0.91942 0.94680 0.96817 0.98241 1.03910 1.04665 1.07236 1.07407 1.10287 1.13474 1.15945 1.20114 1.23870 1.25378 1.30016 1.39469 1.48877 1.66429 22.30231 22.42472 22.48164 22.53798 22.55961 22.60706 22.63811 22.66923 22.77399 31.52626 41.48848</array>
                        <matrix cols="132"
                                dataType="xsd:double"
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9834 0.0000 3.5303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0493</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1440 -60.0854 -69.9295</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0090 5.6695 0.0197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9090 -0.0324 -9.8765 0.0090 5.6695 0.0197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.2046 0.0589 -10.8580 -14.5570 0.0570 23.0171 5.4501 0.0251 -5.0238 0.0079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3022.0699 -305.1213 -162.1007 0.4975 -2.6843 0.2385 -0.0305 -7.2589 -0.2148 -590.3616 -615.3634 -87.5410 0.0317 -12.1242 0.0982</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">-478.8654566</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.365E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.646E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3670738,-0.0241027,-7.3429711,0.006721,4.2151653,0.0146412</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7803457 -0.0000189 1.388915</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="2.73446615"
                        y3="0.0029668"
                        z3="-0.26616688">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000090726 0.000011045 -0.000768037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000701927 0.000005174 0.001262561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000728830 0.000028827 -0.000707912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000130303 -0.000255903 -0.000046664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000149106 0.000255134 -0.000051320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001080558 0.000027231 0.001165479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000207408 0.000192939 0.000031153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000208316 -0.000195683 0.000031152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000194372 0.000003549 0.000076503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000299148 0.000009291 0.000721172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000802813 -0.000088712 -0.000426574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000038987 -0.000174173 -0.000349352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036580 0.000161078 -0.000360864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000145497 -0.000076730 0.000060932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000145751 0.000076058 0.000060370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000116 -0.000170324 -0.000007504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000715 0.000171654 -0.000008205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000088882 -0.000000399 -0.000046427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000149209 -0.000002600 -0.000369145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000099070 0.000145809 -0.000052792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000095100 -0.000148404 -0.000051796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000078091 0.000025140 -0.000162729</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.45936002"
                        y3="0.00268574"
                        z3="-0.69628135"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.90731438"
                        y3="0.0008284"
                        z3="-0.28761853"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6056752"
                        y3="1.22746167"
                        z3="-0.12105114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.60314138"
                        y3="-1.22762877"
                        z3="-0.12390351"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.76675682"
                        y3="0.00546177"
                        z3="0.80464981"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.97550079"
                        y3="1.21922844"
                        z3="0.22064575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.97296434"
                        y3="-1.22304605"
                        z3="0.21782765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.66768076"
                        y3="-0.00283049"
                        z3="0.39381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.12280021"
                        y3="-0.01002729"
                        z3="0.10392744"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41694048"
                        y3="0.00307842"
                        z3="0.16680312"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.64534012"
                        y3="0.91414924"
                        z3="1.42843805"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.63336551"
                        y3="-0.88989496"
                        z3="1.44513488"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.07091571"
                        y3="2.17089103"
                        z3="-0.27614205"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.06640502"
                        y3="-2.16957244"
                        z3="-0.28117294"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.50317842"
                        y3="2.17165073"
                        z3="0.3490276"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.49865062"
                        y3="-2.17686295"
                        z3="0.34402536"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.73132159"
                        y3="-0.00422712"
                        z3="0.65589265"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.93544182"
                        y3="-0.00828441"
                        z3="0.85371414"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.22390297"
                        y3="-0.91142568"
                        z3="-0.52358526"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.23564239"
                        y3="0.87812935"
                        z3="-0.54024469"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28073172"
                        y3="0.00216857"
                        z3="1.2701699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,9,7,8,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ON2C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s7s8;s6;s1s2;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;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-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000111236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="2.73447"
                        y3="0.00297"
                        z3="-0.26617"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.45936"
                        y3="0.00269"
                        z3="-0.69628"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.90731"
                        y3="0.00083"
                        z3="-0.28762"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.60568"
                        y3="1.22746"
                        z3="-0.12105"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.60314"
                        y3="-1.22763"
                        z3="-0.1239"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.76676"
                        y3="0.00546"
                        z3="0.80465"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9755"
                        y3="1.21923"
                        z3="0.22065"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.97296"
                        y3="-1.22305"
                        z3="0.21783"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.66768"
                        y3="-0.00283"
                        z3="0.39381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.1228"
                        y3="-0.01003"
                        z3="0.10393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.41694"
                        y3="0.00308"
                        z3="0.1668"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.64534"
                        y3="0.91415"
                        z3="1.42844"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.63337"
                        y3="-0.8899"
                        z3="1.44514"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.07092"
                        y3="2.17089"
                        z3="-0.27614"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.06641"
                        y3="-2.16957"
                        z3="-0.28117"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.50318"
                        y3="2.17165"
                        z3="0.34903"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.49865"
                        y3="-2.17686"
                        z3="0.34403"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.73132"
                        y3="-0.00423"
                        z3="0.65589"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.93544"
                        y3="-0.00828"
                        z3="0.85371"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.2239"
                        y3="-0.91143"
                        z3="-0.52359"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.23564"
                        y3="0.87813"
                        z3="-0.54025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28073"
                        y3="0.00217"
                        z3="1.27017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 1 O 1"/>
               <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/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,9,7,8,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ON2C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s7s8;s6;s1s2;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;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-5414.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=000111236-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000111236</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">0.001259 0.000363 0.014000 0.005681</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.458038e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">539.5366879501</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="2.734466"
                                 y3="0.002967"
                                 z3="-0.266167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.45936"
                                 y3="0.002686"
                                 z3="-0.696281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.907314"
                                 y3="0.000828"
                                 z3="-0.287619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.605675"
                                 y3="1.227462"
                                 z3="-0.121051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.603141"
                                 y3="-1.227629"
                                 z3="-0.123904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.766757"
                                 y3="0.005462"
                                 z3="0.80465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.975501"
                                 y3="1.219228"
                                 z3="0.220646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.972964"
                                 y3="-1.223046"
                                 z3="0.217828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.667681"
                                 y3="-0.00283"
                                 z3="0.39381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.1228"
                                 y3="-0.010027"
                                 z3="0.103927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.41694"
                                 y3="0.003078"
                                 z3="0.166803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.64534"
                                 y3="0.914149"
                                 z3="1.428438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.633366"
                                 y3="-0.889895"
                                 z3="1.445135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.070916"
                                 y3="2.170891"
                                 z3="-0.276142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.066405"
                                 y3="-2.169572"
                                 z3="-0.281173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.503178"
                                 y3="2.171651"
                                 z3="0.349028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.498651"
                                 y3="-2.176863"
                                 z3="0.344025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.731322"
                                 y3="-0.004227"
                                 z3="0.655893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.935442"
                                 y3="-0.008284"
                                 z3="0.853714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.223903"
                                 y3="-0.911426"
                                 z3="-0.523585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.235642"
                                 y3="0.878129"
                                 z3="-0.540245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.280732"
                                 y3="0.002169"
                                 z3="1.27017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,9,7,8,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ON2C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s7s8;s6;s1s2;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.315406 0.000000 3.641844 1.426466 0.000000 4.511903 2.468873 1.421297 0.000000 4.511035 2.468846 1.421297 2.455094 0.000000 1.487374 3.632035 4.800001 5.586880 5.587355 0.000000 5.858327 3.757526 2.453616 1.411824 2.826517 6.875488 0.000000 5.857654 3.757507 2.453621 2.826536 1.411813 6.875859 2.442277 0.000000 6.436077 4.268582 2.843235 2.455722 2.455705 7.445786 1.415106 1.415107 0.000000 2.416874 4.731614 6.042822 6.845025 6.839060 1.526468 8.191897 8.186928 8.795262 0.000000 1.386845 1.289137 2.368261 3.273863 3.274147 2.434850 4.558010 4.558206 5.089689 3.706417 0.000000 2.128763 3.936453 4.950320 5.483816 5.877375 1.108858 6.737015 7.059400 7.442552 2.188908 2.718003 0.000000 2.129267 3.931498 4.941012 5.863761 5.476947 1.108909 7.044494 6.727620 7.429499 2.188931 2.709996 1.804161 0.000000 4.379603 2.686889 2.176252 1.095481 3.443309 5.409277 2.186299 3.921811 3.452113 6.577460 3.329421 5.169919 5.870390 0.000000 4.377987 2.686816 2.176232 3.443297 1.095480 5.410105 3.921790 2.186294 3.452102 6.566445 3.329879 5.884951 5.167742 4.340468 0.000000 6.632485 4.636678 3.443298 2.170941 3.922870 7.599468 1.096373 3.438358 2.181154 8.900971 5.379914 7.338102 7.842498 2.511322 5.018091 0.000000 6.631421 4.636650 3.443304 3.922892 2.170935 7.600057 3.438363 1.096376 2.181162 8.892820 5.380203 7.859193 7.330375 5.018114 2.511324 4.348519 0.000000 7.522515 5.363917 3.938690 3.448241 3.448233 8.499386 2.183847 2.183860 1.095455 9.869570 6.167689 8.462193 8.448391 4.358715 4.358719 2.517330 2.517357 0.000000 3.391240 5.691228 6.937293 7.703615 7.698881 2.169283 9.017343 9.013307 9.614131 1.105699 4.570431 2.534908 2.535068 7.423909 7.415187 9.700225 9.693535 10.668599 0.000000 2.664522 4.854513 6.203202 7.167985 6.846040 2.174435 8.504340 8.236227 8.984844 1.102957 3.975666 3.104026 2.531033 7.013320 6.419476 9.296707 8.856468 10.065818 1.794131 0.000000 2.664002 4.858355 6.210426 6.863044 7.167741 2.174377 8.253373 8.507104 8.995427 1.102956 3.980969 2.531022 3.104019 6.443109 7.005098 8.878681 9.295310 10.077186 1.794037 1.789671 0.000000 2.115106 2.131099 2.685936 3.430479 3.431118 2.529237 4.549533 4.550001 5.025418 4.015191 1.111743 2.539316 2.522157 3.553123 3.554177 5.333006 5.333707 6.043358 4.673315 4.427280 4.436916 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="-2.535242"
                                 y3="-0.00297"
                                 z3="-0.369181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.255472"
                                 y3="-0.001693"
                                 z3="-0.773844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.10655"
                                 y3="-0.000397"
                                 z3="-0.349934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.803164"
                                 y3="-1.227243"
                                 z3="-0.177705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.800347"
                                 y3="1.227849"
                                 z3="-0.176318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.579434"
                                 y3="-0.007441"
                                 z3="0.690028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.169085"
                                 y3="-1.219455"
                                 z3="0.179291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.166266"
                                 y3="1.22282"
                                 z3="0.180691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.85913"
                                 y3="0.002376"
                                 z3="0.362303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.927564"
                                 y3="0.00912"
                                 z3="-0.025776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.222636"
                                 y3="-0.003691"
                                 z3="0.078484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.464878"
                                 y3="-0.917199"
                                 z3="1.313553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.453323"
                                 y3="0.886815"
                                 z3="1.33352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.270292"
                                 y3="-2.170459"
                                 z3="-0.340402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.26528"
                                 y3="2.170005"
                                 z3="-0.337937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.695417"
                                 y3="-2.172042"
                                 z3="0.311905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.690388"
                                 y3="2.176473"
                                 z3="0.314412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.919776"
                                 y3="0.003432"
                                 z3="0.636257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.748533"
                                 y3="0.005984"
                                 z3="0.71488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.021765"
                                 y3="0.911598"
                                 z3="-0.65281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.033087"
                                 y3="-0.877926"
                                 z3="-0.672712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.098766"
                                 y3="-0.004687"
                                 z3="1.183304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,9,7,8,4,5,11,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ON2C3C3C3CC3C3C3CC3HHHHHHHHHHH/rB:;s2;s3;s3;s1;s4;s5;s7s8;s6;s1s2;s6;s6;s4;s5;s7;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.1342393 0.3975887 0.3779008</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= 3577 LenP2D= 12376.</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= 1.06D-03 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= 128 128 129 129 130 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">-478.674902405216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.712489055788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037586650572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.828753298407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116264242619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.812143183454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016610114953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.860702453198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048559269744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865305742915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004603289717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865456181083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150438168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865483257543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027076461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865485260386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002002842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454590676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030669710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454642742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454711014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454738266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454755368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454755909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454755926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-478.865454755925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-478.865454756</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.764378614812e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.193930153259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.990901490715e+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=39780745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       73462 IEndB=       73462 NGot=  2818572288 MDV=  2779967796</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2779967796 LenY=  2779949931</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= 2818571932 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=39713874.</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= 2.90D+02 1.05D+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= 6.12D+01 1.94D+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= 3.15D-01 1.09D-01.</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= 1.12D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 1.81D-08 2.75D-05.</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= 2.78D-12 1.80D-07.</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= 4.65D-16 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 312 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 111.48 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">173.477 0.044 96.892 4.525 0.005 64.074</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">276.296 0.108 187.907 13.980 0.035 110.823</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">PT478.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 15:41:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.80190 -13.99883 -9.99798 -9.96840 -9.94065 -9.90282 -9.90282 -9.90080 -9.89988 -9.89987 -9.89786 -0.98453 -0.85541 -0.76384 -0.70959 -0.66997 -0.66644 -0.58840 -0.55886 -0.54303 -0.52174 -0.48128 -0.46790 -0.44047 -0.42905 -0.40438 -0.38592 -0.36905 -0.36216 -0.35560 -0.35259 -0.32906 -0.31802 -0.31203 -0.29858 -0.29763 -0.25550 -0.22637 -0.22136 -0.18675</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.04507 -0.02770 -0.02608 0.04623 0.07918 0.08606 0.10328 0.10721 0.12538 0.13651 0.14391 0.14537 0.15299 0.15549 0.15858 0.17554 0.17631 0.18802 0.19581 0.22323 0.23258 0.23695 0.26423 0.26556 0.27440 0.27764 0.28852 0.29871 0.30383 0.30992 0.31858 0.33968 0.35855 0.36129 0.36152 0.37656 0.39000 0.39317 0.40513 0.41444 0.42991 0.43779 0.44660 0.46896 0.47216 0.48283 0.51780 0.54400 0.58426 0.61184 0.61469 0.62292 0.62658 0.63385 0.67099 0.73160 0.77309 0.78302 0.81108 0.84875 0.86117 0.90482 0.91265 0.91941 0.94680 0.96818 0.98241 1.03910 1.04665 1.07236 1.07407 1.10287 1.13474 1.15945 1.20114 1.23871 1.25379 1.30016 1.39469 1.48877 1.66429 22.30231 22.42472 22.48164 22.53798 22.55961 22.60705 22.63811 22.66923 22.77399 31.52626 41.48848</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">-0.206224 -0.049812 0.286097 -0.384278 -0.384240 -0.249041 -0.200957 -0.200952 -0.255984 -0.664395 -0.164197 0.212849 0.212258 0.244095 0.244117 0.223700 0.223706 0.226518 0.207084 0.236916 0.237126 0.205614</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">-0.206224 -0.049812 0.286097 -0.140183 -0.140123 0.176066 0.022743 0.022753 -0.029465 0.016732 0.041417</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">-7.95832882e-01 -2.48133197e-03 1.38010634e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73476821e+02 4.35730798e-02 9.68918221e+01 4.52471611e+00 5.33418740e-03 6.40742609e+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">-71.7630 -10.9123 -4.5873 0.0006 0.0007 0.0010 14.4673 34.4657 65.1320</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">-71.7591 33.2235 65.1318 89.2748 169.4278 180.4874 253.3334 254.4005 365.6828 401.8376 441.4789 443.4486 528.6904 604.2528 613.7415 696.1789 758.7257 794.3558 813.3199 833.8332 889.4184 898.7277 945.5261 962.0207 982.0829 984.8285 1021.5165 1028.4620 1075.7455 1092.0558 1129.4944 1131.9885 1168.6119 1178.2739 1225.7744 1259.9837 1305.9282 1342.9137 1371.6356 1382.6520 1401.3574 1435.6155 1460.1879 1473.5821 1475.5755 1487.7935 1579.8739 1607.1877 1674.7682 2942.8570 2965.4452 2997.4622 3024.6516 3094.2496 3111.2920 3121.8751 3128.8167 3146.2598 3152.1359 3165.4540</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">3.7632 2.1232 4.4157 2.8822 3.1724 3.8670 1.1493 3.9067 5.3853 2.9767 3.5698 6.4818 3.1838 6.0886 6.5065 1.9987 1.7181 5.2232 1.0899 1.2433 2.1188 1.8761 1.5381 1.3650 1.9275 2.4041 2.1424 2.9465 1.5442 3.5962 2.8621 1.4493 1.0516 1.1269 3.0281 1.1488 1.3740 1.2267 6.1410 1.3195 1.2639 2.3894 1.0398 1.6049 1.3301 1.0755 6.2317 6.1440 8.4134 1.0868 1.0582 1.0366 1.1082 1.0986 1.1018 1.0844 1.0882 1.0924 1.0964 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0114 0.0014 0.0110 0.0135 0.0537 0.0742 0.0435 0.1490 0.4243 0.2832 0.4099 0.7510 0.5243 1.3098 1.4440 0.5708 0.5827 1.9418 0.4248 0.5093 0.9875 0.8928 0.8102 0.7443 1.0953 1.3738 1.3172 1.8363 1.0528 2.5269 2.1513 1.0942 0.8461 0.9218 2.6807 1.0745 1.3806 1.3035 6.8072 1.4862 1.4624 2.9014 1.3062 2.0533 1.7063 1.4026 9.1644 9.3506 13.9038 5.5454 5.4828 5.4874 5.9732 6.1973 6.2840 6.2268 6.2763 6.3710 6.4183 6.5030</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">10.8366 0.1004 2.0760 0.1298 15.6497 0.0869 0.6279 1.0600 2.1301 0.0650 4.3745 0.5429 10.3318 0.0588 0.0885 37.0717 78.8682 27.2654 4.4599 0.0419 3.7476 17.1525 9.8774 0.0587 0.5611 0.2697 23.0202 22.5676 9.8434 396.6220 195.0368 13.2466 0.3115 4.1187 42.4922 0.0087 0.0586 66.6755 2.4079 1.4729 34.0187 2.1067 12.0846 6.3653 44.0035 15.8089 5.1989 70.6682 624.6656 22.7904 76.8634 23.0474 33.0950 30.3755 31.4227 3.3916 7.0622 21.7551 32.7208 15.6566</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 0.01 0.00 0.00 0.28 0.00 0.00 0.12 0.00 -0.12 0.06 0.11 0.12 0.06 -0.11 0.00 -0.13 0.00 -0.11 -0.04 0.09 0.11 -0.04 -0.09 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.01 -0.19 -0.10 -0.01 -0.19 0.09 -0.20 0.10 0.18 0.20 0.10 -0.18 -0.20 -0.08 0.16 0.20 -0.08 -0.16 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.01 0.08 0.00 -0.01 -0.08 0.00 -0.55 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.02 0.00 -0.02 0.00 -0.03 0.02 0.00 0.03 0.00 0.15 0.00 -0.02 -0.03 -0.03 0.02 -0.03 0.03 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.14 0.33 0.23 -0.14 0.33 -0.22 -0.04 0.02 -0.05 0.04 0.02 0.05 -0.04 -0.05 -0.05 0.04 -0.05 0.05 0.00 -0.08 0.00 0.00 -0.17 0.00 -0.14 -0.41 -0.23 0.13 -0.41 0.22 0.00 0.07 0.00 -0.02 0.00 0.07 -0.01 0.00 0.23 0.00 0.00 0.16 0.02 0.00 0.08 0.02 0.00 0.08 -0.14 0.00 -0.06 0.07 0.00 -0.11 0.07 0.00 -0.11 0.10 0.00 -0.22 -0.05 0.00 -0.23 -0.05 0.00 0.17 -0.22 -0.01 -0.05 -0.22 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                             units="nonsi:hartree">-478.724315</scalar>
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               </property>
               <property>
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