<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080640</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.9629" y3="1.1359" z3="0.1507"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.8311"
                        y3="-0.0220"
                        z3="-0.0176"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.9917"
                        y3="-1.3064"
                        z3="0.1766"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3726"
                        y3="-0.7430"
                        z3="0.0643"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3119"
                        y3="0.6400"
                        z3="0.0786"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4350"
                        y3="0.0503"
                        z3="-1.4258"/>
                  <atom elementType="C" id="a7" x3="2.9405" y3="0.0772" z3="1.0308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5889"
                        y3="-1.3991"
                        z3="0.0020"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4501"
                        y3="1.4222"
                        z3="0.0328"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7534"
                        y3="-0.6289"
                        z3="-0.0545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6842"
                        y3="0.7738"
                        z3="-0.0380"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.1293"
                        y3="-1.7441"
                        z3="1.1714"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1984"
                        y3="-2.0653"
                        z3="-0.5839"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.1280"
                        y3="-0.7775"
                        z3="-1.6078"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6528"
                        y3="0.0217"
                        z3="-2.1928"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.9738"
                        y3="0.9938"
                        z3="-1.5695"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.6346"
                        y3="-0.7666"
                        z3="0.9627"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5082"
                        y3="1.0070"
                        z3="0.9114"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5192"
                        y3="0.1018"
                        z3="2.0422"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6437"
                        y3="-2.4824"
                        z3="0.0015"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3929"
                        y3="2.5048"
                        z3="0.0477"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.7222"
                        y3="-1.1182"
                        z3="-0.1058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5999"
                        y3="1.3574"
                        z3="-0.0785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;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-2644.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=000080640.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000080640</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 5 3 6 7 4 12 13 5 8 9 14 15 16 17 18 19 10 20 11 21 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.457 1.3698 1.5466 1.5339 1.5296 1.4803 1.0955 1.0941 1.3844 1.3834 1.3818 1.0948 1.0959 1.096 1.0947 1.0959 1.0959 1.3973 1.0847 1.3959 1.0842 1.4045 1.0866 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 5 1 1 4 2 2 2 14 14 15 2 2 2 17 17 18 4 4 10 5 5 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">5 3 6 7 6 7 7 4 12 13 12 13 13 5 8 8 4 9 9 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 11 22 22 10 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">105.1163 108.7883 107.6488 107.5459 111.5978 111.188 109.9148 100.0557 112.1886 112.7199 109.6765 112.6675 109.2892 109.8168 129.2886 120.851 113.767 124.2915 121.9401 111.4799 111.1181 110.7624 108.4043 108.5382 106.3558 111.545 110.8576 110.8045 108.5862 108.5696 106.2983 118.2381 121.2055 120.5558 117.838 121.4202 120.7414 120.5946 119.7857 119.6187 120.5357 119.8318 119.6323</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 5 5 2 2 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 12 12 13 13 3 3 8 8 3 3 5 5 1 1 4 4 4 4 20 20 5 5 21 21 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">3 6 7 4 9 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 5 8 5 8 5 8 1 9 1 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-14.9185 106.1623 -135.4468 8.3864 -172.0537 15.3031 -100.9053 135.2086 -103.324 140.4676 16.5815 133.5582 17.3498 -106.5363 178.104 -60.852 57.1347 -62.5913 58.4527 176.4394 61.2483 -177.7078 -59.7211 179.9672 -58.8925 58.8847 60.9652 -177.8945 -60.1173 -63.1127 58.0277 175.8048 -10.3302 172.095 107.7524 -69.8224 -130.2738 52.1514 1.8031 -177.7684 179.6168 0.0453 177.7347 -1.9768 0.3925 -179.3189 -179.9281 0.2729 -0.4028 179.7983 -0.4678 179.8937 179.2456 -0.3929 0.3203 -179.8174 -179.8793 -0.017 0.1126 -179.7499 179.7517 -0.1108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3959 LenP2D= 14215.</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= 134 RedAO= T EigKep= 6.92D-04 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 6 out of a maximum of 138</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="63">0.00320 0.00368 0.00385 0.01654 0.01815 0.02069 0.02097 0.02102 0.02216 0.02230 0.02242 0.02270 0.03341 0.04350 0.05519 0.05577 0.05605 0.05626 0.05634 0.05942 0.08213 0.09253 0.09534 0.14184 0.15430 0.15989 0.16000 0.16000 0.16000 0.16000 0.16004 0.16036 0.16242 0.16441 0.19062 0.19741 0.22000 0.22850 0.23273 0.26871 0.28065 0.29237 0.31362 0.33988 0.34138 0.34139 0.34176 0.34208 0.34267 0.34324 0.34670 0.35074 0.35218 0.35416 0.35467 0.36079 0.40109 0.42925 0.45299 0.46021 0.47886 0.48521 0.50472</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.60447053D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00266178 0.00000352 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000215 0.00000103 0.00000103</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.90050 2.65140 2.96420 2.90817 2.89476 2.87368 2.09267 2.08778 2.67587 2.65545 2.65769 2.08996 2.08728 2.08530 2.08934 2.08587 2.08547 2.68383 2.07155 2.67865 2.06689 2.67630 2.06965 2.07102 1.87011 1.82854 1.85104 1.85398 1.95555 1.99033 1.96957 1.80759 1.93437 1.93577 1.93670 1.97268 1.87746 1.89585 2.29756 2.08896 1.97488 2.17088 2.13738 1.92921 1.92955 1.92491 1.89317 1.89504 1.89098 1.92553 1.93010 1.92991 1.89193 1.89494 1.89038 2.07779 2.10683 2.09856 2.04726 2.11033 2.12559 2.09982 2.09184 2.09152 2.11513 2.07988 2.08817 -0.26955 1.80165 -2.38186 0.15423 -2.99681 0.27887 -1.79899 2.39999 -1.72025 2.48507 0.40087 2.29856 0.22069 -1.86351 3.09253 -1.09420 0.99675 -1.20538 0.89108 2.98203 1.06972 -3.11701 -1.02607 3.13738 -1.05293 1.04086 1.13262 -3.05769 -0.96390 -1.12475 0.96813 3.06192 -0.19965 2.98667 1.87662 -1.22025 -2.29580 0.89052 0.03394 -3.09841 3.13706 0.00471 3.09305 -0.04549 0.00025 -3.13829 -3.13533 0.00872 -0.00403 3.14003 -0.00563 3.13703 3.13292 -0.00760 -0.00150 -3.13861 3.13760 0.00049 0.00635 -3.13975 -3.13632 0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00013 -0.00004 0.00001 0.00004 0.00003 0.00013 0.00002 -0.00003 -0.00003 0.00003 0.00006 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00000 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00007 -0.00001 0.00009 0.00002 0.00006 -0.00008 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00026 -0.00030 -0.00041 -0.00002 0.00002 0.00020 -0.00004 -0.00012 -0.00026 0.00014 0.00013 -0.00009 0.00012 0.00004 -0.00014 0.00007 0.00015 -0.00005 -0.00002 -0.00006 0.00007 0.00030 0.00002 -0.00007 -0.00006 -0.00016 0.00011 0.00017 0.00025 0.00020 -0.00055 -0.00015 -0.00004 0.00029 -0.00041 0.00007 0.00023 -0.00001 -0.00038 0.00038 -0.00004 0.00044 -0.00040 0.00016 0.00029 0.00012 -0.00009 -0.00001 -0.00048 0.00008 0.00021 0.00013 0.00006 0.00000 -0.00050 -0.00012 0.00009 0.00003 0.00029 0.00002 -0.00031 -0.00007 0.00006 0.00001 -0.00010 0.00013 -0.00003 -0.00116 -0.00090 -0.00140 0.00057 0.00064 0.00124 0.00183 0.00138 0.00108 0.00167 0.00123 0.00144 0.00203 0.00159 0.00097 0.00115 0.00081 0.00097 0.00115 0.00081 0.00100 0.00118 0.00084 -0.00048 -0.00022 -0.00062 -0.00050 -0.00024 -0.00064 -0.00055 -0.00029 -0.00069 -0.00099 -0.00086 -0.00132 -0.00120 -0.00128 -0.00116 0.00026 0.00019 0.00014 0.00006 -0.00018 -0.00009 -0.00004 0.00005 -0.00011 -0.00015 -0.00003 -0.00008 -0.00001 0.00001 -0.00010 -0.00008 -0.00002 0.00005 0.00002 0.00009 0.00004 -0.00002 0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00005 0.00000 -0.00001 0.00009 0.00003 0.00029 0.00007 -0.00005 0.00002 -0.00007 0.00004 0.00002 -0.00003 0.00001 0.00006 -0.00003 -0.00007 -0.00003 -0.00003 -0.00006 -0.00002 -0.00011 0.00000 0.00004 -0.00015 -0.00031 -0.00006 -0.00007 -0.00005 0.00030 0.00012 -0.00008 -0.00013 0.00019 -0.00027 0.00007 0.00020 -0.00036 0.00016 0.00019 0.00008 0.00008 -0.00016 -0.00024 0.00006 0.00002 -0.00006 0.00007 0.00016 -0.00011 -0.00006 0.00007 0.00003 -0.00006 0.00012 -0.00008 -0.00011 0.00019 -0.00005 0.00009 -0.00003 -0.00008 0.00021 -0.00014 0.00018 -0.00005 -0.00013 -0.00227 -0.00250 -0.00242 0.00124 0.00120 0.00242 0.00285 0.00256 0.00270 0.00312 0.00283 0.00230 0.00272 0.00243 -0.00080 -0.00099 -0.00074 -0.00123 -0.00142 -0.00118 -0.00075 -0.00093 -0.00069 -0.00004 -0.00010 0.00006 0.00023 0.00016 0.00033 -0.00009 -0.00015 0.00001 -0.00178 -0.00153 -0.00211 -0.00186 -0.00200 -0.00175 0.00038 0.00042 0.00017 0.00021 -0.00038 -0.00037 -0.00010 -0.00009 -0.00010 -0.00003 -0.00014 -0.00008 -0.00007 -0.00002 -0.00008 -0.00003 -0.00003 -0.00001 -0.00009 -0.00007 0.00014 0.00012 0.00009 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">0.00021 -0.00030 -0.00042 0.00007 0.00005 0.00049 0.00003 -0.00017 -0.00024 0.00007 0.00017 -0.00007 0.00009 0.00005 -0.00008 0.00004 0.00008 -0.00008 -0.00005 -0.00012 0.00005 0.00020 0.00002 -0.00003 -0.00021 -0.00048 0.00004 0.00010 0.00021 0.00051 -0.00043 -0.00024 -0.00017 0.00049 -0.00068 0.00015 0.00043 -0.00037 -0.00022 0.00058 0.00003 0.00053 -0.00056 -0.00007 0.00035 0.00013 -0.00015 0.00005 -0.00033 -0.00003 0.00016 0.00020 0.00009 -0.00006 -0.00038 -0.00019 -0.00002 0.00022 0.00024 0.00010 -0.00034 -0.00014 0.00027 -0.00013 0.00008 0.00009 -0.00016 -0.00343 -0.00340 -0.00383 0.00182 0.00184 0.00366 0.00468 0.00394 0.00378 0.00480 0.00406 0.00373 0.00476 0.00402 0.00017 0.00017 0.00007 -0.00027 -0.00027 -0.00037 0.00025 0.00025 0.00015 -0.00052 -0.00033 -0.00056 -0.00027 -0.00007 -0.00031 -0.00064 -0.00044 -0.00068 -0.00276 -0.00239 -0.00343 -0.00306 -0.00328 -0.00291 0.00064 0.00061 0.00030 0.00027 -0.00057 -0.00046 -0.00014 -0.00004 -0.00020 -0.00018 -0.00018 -0.00016 -0.00008 -0.00001 -0.00018 -0.00011 -0.00005 0.00004 -0.00007 0.00002 0.00018 0.00009 0.00011 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.90070 2.65110 2.96378 2.90824 2.89481 2.87417 2.09270 2.08761 2.67564 2.65552 2.65786 2.08989 2.08736 2.08536 2.08926 2.08591 2.08555 2.68375 2.07150 2.67853 2.06694 2.67650 2.06967 2.07100 1.86990 1.82806 1.85109 1.85408 1.95576 1.99084 1.96914 1.80735 1.93420 1.93626 1.93601 1.97283 1.87788 1.89548 2.29734 2.08954 1.97491 2.17140 2.13683 1.92913 1.92990 1.92504 1.89302 1.89509 1.89065 1.92551 1.93026 1.93011 1.89202 1.89489 1.89000 2.07760 2.10680 2.09878 2.04750 2.11044 2.12525 2.09968 2.09212 2.09139 2.11520 2.07996 2.08801 -0.27298 1.79825 -2.38568 0.15605 -2.99497 0.28253 -1.79432 2.40393 -1.71647 2.48987 0.40493 2.30230 0.22545 -1.85949 3.09271 -1.09403 0.99682 -1.20564 0.89081 2.98166 1.06997 -3.11677 -1.02592 3.13685 -1.05325 1.04029 1.13235 -3.05776 -0.96421 -1.12538 0.96770 3.06124 -0.20241 2.98428 1.87318 -1.22331 -2.29908 0.88761 0.03458 -3.09780 3.13736 0.00498 3.09249 -0.04595 0.00011 -3.13832 -3.13554 0.00854 -0.00421 3.13987 -0.00572 3.13702 3.13273 -0.00771 -0.00155 -3.13857 3.13753 0.00051 0.00653 -3.13966 -3.13621 0.00079</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">0.000134 0.000028 0.009668 0.002662</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">-6.845106e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 5 3 6 7 4 12 13 5 8 9 14 15 16 17 18 19 10 20 11 21 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.5349 1.4031 1.5686 1.5389 1.5318 1.5207 1.1074 1.1048 1.416 1.4052 1.4064 1.106 1.1045 1.1035 1.1056 1.1038 1.1036 1.4202 1.0962 1.4175 1.0937 1.4162 1.0952 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 5 1 1 4 2 2 2 14 14 15 2 2 2 17 17 18 4 4 10 5 5 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">5 3 6 7 6 7 7 4 12 13 12 13 13 5 8 8 4 9 9 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 11 21 21 11 22 22 10 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">107.1496 104.7675 106.057 106.2252 112.0448 114.0375 112.8478 103.5671 110.8311 110.9116 110.9645 113.0262 107.5703 108.6242 131.6402 119.6888 113.1524 124.3822 122.4631 110.5355 110.5552 110.2891 108.4706 108.5778 108.3454 110.3249 110.5867 110.5757 108.3995 108.5723 108.3109 119.0487 120.7122 120.2389 117.2991 120.9131 121.7876 120.3111 119.8538 119.8351 121.1878 119.1682 119.6435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 5 5 2 2 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 12 12 13 13 3 3 8 8 3 3 5 5 1 1 4 4 4 4 20 20 5 5 21 21 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">3 6 7 4 9 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 5 8 5 8 5 8 1 9 1 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-15.4441 103.227 -136.4705 8.8367 -171.7044 15.9783 -103.0748 137.5093 -98.5628 142.3841 22.9682 131.6979 12.6448 -106.7711 177.189 -62.6928 57.1096 -69.0629 51.0553 170.8577 61.2902 -178.5917 -58.7893 179.7584 -60.3284 59.6367 64.8942 -175.1926 -55.2275 -64.4432 55.47 175.4351 -11.439 171.1236 107.5222 -69.9151 -131.5399 51.0228 1.9447 -177.526 179.7404 0.2697 177.2189 -2.6061 0.0145 -179.8106 -179.6414 0.4999 -0.2311 179.9102 -0.3228 179.7387 179.5031 -0.4354 -0.0861 -179.8291 179.7712 0.0282 0.3637 -179.8945 -179.6978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.9629" y3="1.1359" z3="0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.8311"
                                 y3="-0.0220"
                                 z3="-0.0176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.9917"
                                 y3="-1.3064"
                                 z3="0.1766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3726"
                                 y3="-0.7430"
                                 z3="0.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.3119"
                                 y3="0.6400"
                                 z3="0.0786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.4350"
                                 y3="0.0503"
                                 z3="-1.4258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.9405" y3="0.0772" z3="1.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5889"
                                 y3="-1.3991"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4501"
                                 y3="1.4222"
                                 z3="0.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7534"
                                 y3="-0.6289"
                                 z3="-0.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6842"
                                 y3="0.7738"
                                 z3="-0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.1293"
                                 y3="-1.7441"
                                 z3="1.1714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1984"
                                 y3="-2.0653"
                                 z3="-0.5839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.1280"
                                 y3="-0.7775"
                                 z3="-1.6078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.6528"
                                 y3="0.0217"
                                 z3="-2.1928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.9738"
                                 y3="0.9938"
                                 z3="-1.5695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.6346"
                                 y3="-0.7666"
                                 z3="0.9627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.5082"
                                 y3="1.0070"
                                 z3="0.9114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5192"
                                 y3="0.1018"
                                 z3="2.0422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6437"
                                 y3="-2.4824"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3929"
                                 y3="2.5048"
                                 z3="0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.7222"
                                 y3="-1.1182"
                                 z3="-0.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5999"
                                 y3="1.3574"
                                 z3="-0.0785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.456993 0.000000 2.442607 1.546606 0.000000 2.306792 2.320095 1.480319 0.000000 1.369756 2.244983 2.344664 1.384405 0.000000 2.414738 1.533933 2.547830 3.276025 3.186915 0.000000 2.409631 1.529625 2.538076 3.547320 3.435336 2.508214 0.000000 3.600003 3.686894 2.588161 1.383378 2.407182 4.509007 4.873741 0.000000 2.432784 3.585321 3.664468 2.418696 1.381823 4.370769 4.699191 2.824880 0.000000 4.119164 4.624644 3.812898 2.386491 2.754768 5.409369 5.839259 1.397305 2.431712 0.000000 3.669886 4.584937 4.229128 2.766702 2.378929 5.353097 5.767568 2.433676 1.395865 1.404503 0.000000 3.060052 2.207232 1.095510 2.117445 2.992524 3.416163 2.572421 2.979116 4.239713 4.221595 4.727076 0.000000 3.292838 2.212709 1.094082 2.153296 3.168369 2.591088 3.198824 2.925088 4.422389 4.237951 4.840772 1.785783 0.000000 3.382467 2.186656 2.833301 3.879602 4.084870 1.094818 2.779906 5.022648 5.337532 6.084874 6.217111 3.557115 2.535775 0.000000 2.685032 2.182933 2.795525 3.127541 3.066203 1.095876 3.471721 4.164665 4.067270 4.940669 4.900856 3.835354 2.674062 1.776840 0.000000 2.650094 2.178533 3.502643 4.109035 3.692862 1.095969 2.757322 5.386447 4.724593 6.142410 5.865736 4.290782 3.671722 1.778412 1.754572 0.000000 3.378880 2.183582 2.809672 4.106742 4.281941 2.794870 1.094720 5.348640 5.613353 6.469946 6.580385 2.697330 3.164437 2.619968 3.808691 3.153998 0.000000 2.659668 2.175901 3.496359 4.340586 3.927010 2.744000 1.095932 5.709357 5.052630 6.543452 6.269096 3.646274 4.124333 3.110524 3.748251 2.537838 1.778838 0.000000 2.658798 2.175220 2.792266 3.603926 3.487192 3.469404 1.095915 4.826137 4.640742 5.721047 5.643951 2.469304 3.652018 3.803460 4.323458 3.747893 1.778639 1.753915 0.000000 4.461919 4.257719 2.891188 2.155261 3.395441 5.008747 5.350318 1.084685 3.909522 2.161026 3.418631 3.098916 2.931586 5.316545 4.685337 5.989434 5.632790 6.288553 5.307757 0.000000 2.726589 4.096725 4.497575 3.404334 2.155689 4.780020 5.063406 3.909084 1.084212 3.417818 2.161287 5.067282 5.291462 5.826895 4.523485 4.895562 6.067540 5.197130 5.005693 4.993716 0.000000 5.205470 5.661146 4.726100 3.374838 3.841278 6.404600 6.863848 2.154413 3.411053 1.086563 2.159098 5.055694 5.033675 7.021205 5.877548 7.172125 7.442299 7.604594 6.712479 2.488517 4.309911 0.000000 4.573919 5.603768 5.314480 3.853250 3.369019 6.320106 6.756204 3.413048 2.153654 2.159288 1.086617 5.791967 5.915572 7.222271 5.817664 6.750468 7.611404 7.185247 6.596763 4.310126 2.490643 2.478769 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5995060 0.8148853 0.7187473</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.89706 -9.89678 -9.89265 -9.89080 -9.88279 -9.88245 -0.99343 -0.78123 -0.74459 -0.69727 -0.66908 -0.62777 -0.61831 -0.54750 -0.54554 -0.51120 -0.45619 -0.43773 -0.42667 -0.41743 -0.38840 -0.38204 -0.36873 -0.36362 -0.35176 -0.34052 -0.32766 -0.32274 -0.31309 -0.31045 -0.29436 -0.28004 -0.26872 -0.21969 -0.18156</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.02988 -0.01322 0.07187 0.08616 0.10524 0.10987 0.12311 0.12474 0.12663 0.13713 0.14484 0.14940 0.15858 0.16758 0.17588 0.17897 0.18416 0.20019 0.20766 0.21738 0.23212 0.23888 0.24203 0.26167 0.27710 0.28365 0.29040 0.30727 0.31569 0.32060 0.33183 0.34301 0.35524 0.36453 0.37703 0.38555 0.39031 0.39796 0.40929 0.41019 0.42147 0.43965 0.44620 0.45721 0.46108 0.47338 0.50073 0.51795 0.52992 0.58334 0.59339 0.61103 0.63799 0.66308 0.66780 0.70373 0.73214 0.77241 0.82148 0.86704 0.88391 0.92588 0.93286 0.95421 0.96913 0.98468 1.00501 1.02330 1.06894 1.08403 1.10317 1.11805 1.13617 1.15108 1.16812 1.18062 1.20739 1.26563 1.28731 1.29780 1.42232 1.47315 1.84449 22.30937 22.51103 22.54057 22.58601 22.63825 22.64261 22.65260 22.68923 22.71815 22.81561 41.59825</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="134">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.78212 -9.96232 -9.94492 -9.90063 -9.89852 -9.89706 -9.89678 -9.89265 -9.89080 -9.88279 -9.88245 -0.99343 -0.78123 -0.74459 -0.69727 -0.66908 -0.62777 -0.61831 -0.54750 -0.54554 -0.51120 -0.45619 -0.43773 -0.42667 -0.41743 -0.38840 -0.38204 -0.36873 -0.36362 -0.35176 -0.34052 -0.32766 -0.32274 -0.31309 -0.31045 -0.29436 -0.28004 -0.26872 -0.21969 -0.18156 -0.02988 -0.01322 0.07187 0.08616 0.10524 0.10987 0.12311 0.12474 0.12663 0.13713 0.14484 0.14940 0.15858 0.16758 0.17588 0.17897 0.18416 0.20019 0.20766 0.21738 0.23212 0.23888 0.24203 0.26167 0.27710 0.28365 0.29040 0.30727 0.31569 0.32060 0.33183 0.34301 0.35524 0.36453 0.37703 0.38555 0.39031 0.39796 0.40929 0.41019 0.42147 0.43965 0.44620 0.45721 0.46108 0.47338 0.50073 0.51795 0.52992 0.58334 0.59339 0.61103 0.63799 0.66308 0.66780 0.70373 0.73214 0.77241 0.82148 0.86704 0.88391 0.92588 0.93286 0.95421 0.96913 0.98468 1.00501 1.02330 1.06894 1.08403 1.10317 1.11805 1.13617 1.15108 1.16812 1.18062 1.20739 1.26563 1.28731 1.29780 1.42232 1.47315 1.84449 22.30937 22.51103 22.54057 22.58601 22.63825 22.64261 22.65260 22.68923 22.71815 22.81561 41.59825</array>
                     <matrix cols="134"
                             dataType="xsd:double"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">23  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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13231 0.85931 0.94596 0.91420 0.99316 1.14358 1.31141 0.17244 0.32828 0.45533 1.17447 0.81389 0.75031 0.44403 0.84465 0.75970 0.90929 -0.05117 -0.00242 0.00541 1.17418 0.81411 0.72315 0.66875 0.87820 0.89883 0.94200 0.08609 0.15252 0.27070 1.17425 0.81395 0.75408 0.32894 0.92524 0.91270 0.81418 -0.07497 -0.11036 0.22402 1.17434 0.81379 0.77715 0.25997 0.82398 0.94273 0.82472 -0.03242 0.04481 0.18322 1.17422 0.81424 0.72837 0.68120 0.92014 0.93184 0.87513 0.21689 0.23972 0.14635 1.17422 0.81425 0.72826 0.69078 0.89863 0.93142 0.89855 0.18467 0.23257 0.19144 1.17433 0.81405 0.75064 0.53151 0.92403 0.94622 0.77149 0.04009 0.20904 0.23960 1.17428 0.81410 0.74790 0.52041 0.91556 0.94882 0.79736 0.01803 0.18406 0.25450 1.17435 0.81416 0.75198 0.50945 0.93391 0.91655 0.77997 0.12574 -0.00599 0.25387 1.17439 0.81414 0.75602 0.51000 0.93315 0.92498 0.76056 0.09304 0.00002 0.24539 0.51543 0.23730 0.51501 0.24277 0.51351 0.27510 0.51342 0.25168 0.51276 0.25258 0.51367 0.27331 0.51345 0.25499 0.51328 0.25602 0.52136 0.23440 0.51709 0.23042 0.52056 0.25151 0.52016 0.24858</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8509 -1.6276 -0.1824</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8456</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.5338 -62.6810 -67.9494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7452 -0.0816 -0.4208</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8543 0.7070 -4.5613 -2.7452 -0.0816 -0.4208</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.5949 1.0433 3.3646 -14.2032 1.5144 -1.4327 2.0346 0.7456 -0.2293 -0.5224</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1554.7740 -418.6812 -245.5113 1.7563 2.4390 -2.1193 2.0401 2.6659 -0.2130 -324.3380 -337.9344 -121.0257 0.5756 -2.1806 0.7749</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.970954"
                                 y3="1.135321"
                                 z3="0.177951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.917611"
                                 y3="-0.058525"
                                 z3="-0.00757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.010602"
                                 y3="-1.322711"
                                 z3="0.191502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.401274"
                                 y3="-0.772519"
                                 z3="0.06351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.339481"
                                 y3="0.641911"
                                 z3="0.089152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.456619"
                                 y3="0.045048"
                                 z3="-1.445301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.013837"
                                 y3="0.095912"
                                 z3="1.051193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.649216"
                                 y3="-1.41328"
                                 z3="-0.018147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.490386"
                                 y3="1.448793"
                                 z3="0.041273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.827883"
                                 y3="-0.622917"
                                 z3="-0.073786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.743022"
                                 y3="0.790378"
                                 z3="-0.040245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.172409"
                                 y3="-1.769951"
                                 z3="1.191561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.242585"
                                 y3="-2.097031"
                                 z3="-0.561628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.19096"
                                 y3="-0.757925"
                                 z3="-1.643108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.633106"
                                 y3="-0.046162"
                                 z3="-2.175722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.951126"
                                 y3="1.019446"
                                 z3="-1.599295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.736334"
                                 y3="-0.737995"
                                 z3="0.980398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.560833"
                                 y3="1.043904"
                                 z3="0.908108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.576859"
                                 y3="0.097306"
                                 z3="2.064577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.716756"
                                 y3="-2.507268"
                                 z3="-0.035991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.413236"
                                 y3="2.539579"
                                 z3="0.064075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.807194"
                                 y3="-1.108505"
                                 z3="-0.141939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.659686"
                                 y3="1.389593"
                                 z3="-0.082069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.534877 0.000000 2.458389 1.568586 0.000000 2.352862 2.427358 1.520687 0.000000 1.403060 2.365255 2.385989 1.416012 0.000000 2.455778 1.538937 2.576985 3.333539 3.244837 0.000000 2.452814 1.531843 2.600867 3.659601 3.531060 2.558430 0.000000 3.660480 3.815459 2.669605 1.405205 2.439412 4.584907 5.016494 0.000000 2.484982 3.726773 3.736140 2.474042 1.406390 4.445138 4.810224 2.867092 0.000000 4.193558 4.779397 3.910762 2.435089 2.796155 5.500290 5.992327 1.420220 2.468627 0.000000 3.736336 4.737425 4.313762 2.817302 2.411595 5.437459 5.900419 2.460286 1.417481 1.416237 0.000000 3.083602 2.218608 1.107395 2.178038 3.052573 3.449125 2.625263 3.090659 4.332892 4.349612 4.837688 0.000000 3.326990 2.217690 1.104804 2.201682 3.229281 2.615963 3.247696 3.020828 4.517243 4.356571 4.949144 1.784819 0.000000 3.439341 2.187594 2.904951 3.977048 4.174240 1.105961 2.831903 5.147552 5.442586 6.221533 6.338655 3.624100 2.599802 0.000000 2.715534 2.186773 2.760586 3.111343 3.081266 1.104539 3.512774 4.159060 4.111710 4.964997 4.940703 3.810812 2.638914 1.793653 0.000000 2.663290 2.182604 3.529629 4.149054 3.717725 1.103495 2.807478 5.438872 4.754243 6.198506 5.908166 4.328216 3.702471 1.794014 1.790242 0.000000 3.435195 2.178421 2.897216 4.238122 4.394398 2.852165 1.105629 5.518809 5.743048 6.649322 6.734960 2.771865 3.231657 2.679667 3.855294 3.218690 0.000000 2.692389 2.180365 3.552191 4.439711 4.005588 2.784876 1.103796 5.834407 5.141026 6.675185 6.379830 3.701715 4.171315 3.145170 3.796627 2.580583 1.791980 0.000000 2.686218 2.180065 2.824539 3.691902 3.564259 3.512326 1.103584 4.947658 4.739489 5.856838 5.762964 2.494251 3.673194 3.854280 4.346422 3.796627 1.793754 1.789322 0.000000 4.531888 4.382439 2.982182 2.179391 3.439459 5.090926 5.507906 1.096216 3.963285 2.187878 3.453651 3.224561 3.033527 5.452403 4.675154 6.055638 5.822333 6.430792 5.443466 0.000000 2.769344 4.224904 4.561635 3.463244 2.180532 4.845273 5.152173 3.960750 1.093748 3.467219 2.199754 5.150615 5.379873 5.914949 4.580714 4.911746 6.172537 5.262204 5.087982 5.056956 0.000000 5.288457 5.821847 4.834070 3.428613 3.891323 6.501138 7.028559 2.182906 3.455566 1.095213 2.179119 5.197324 5.162711 7.165932 5.904380 7.233737 7.635557 7.747469 6.861401 2.517478 4.368294 0.000000 4.644899 5.762711 5.407683 3.913205 3.407654 6.409009 6.891575 3.449953 2.173610 2.177651 1.095939 5.912190 6.034798 7.347110 5.870130 6.792777 7.768950 7.296290 6.721056 4.354610 2.527917 2.503165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5327177 0.7781703 0.6884081</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3951 LenP2D= 14118.</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= 134 RedAO= T EigKep= 7.58D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">-462.630357352186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.714681568883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084324216697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.850432843310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135751274427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.850592887229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160043919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.858948499921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008355612692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859138320169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189820249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859143619924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005299755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859146635210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003015286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859315987358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169352148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859316215703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859316192596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859316308004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859316312455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859316312523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859316312528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.859316312537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-462.859316313</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.612526533424e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.292712727632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.608271347618e+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=42214995.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74340 IEndB=       74340 NGot=  4160749568 MDV=  4119764694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4119764694 LenY=  4119746297</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=   9045 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">3.34772772e-01 -6.40336312e-01 -7.17648954e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421020 0.018103025 0.003880135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051373993 -0.019135866 -0.000943412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769493 0.002332727 0.000038938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008046137 -0.018341931 -0.001391701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014923399 0.011292614 -0.000119658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002795518 0.003759789 -0.004400737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265462 0.006730137 0.003709803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005183469 -0.006101306 -0.000335881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006226704 0.017603442 -0.000173798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015601187 -0.001354670 -0.000624872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009510665 -0.001803602 0.000009697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913726 -0.004313292 0.005313207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004039753 -0.003971321 -0.002906029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003765548 -0.005009728 -0.000029976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005695676 -0.002208903 -0.003965171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003582314 0.004597057 0.001216078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003166555 -0.005079955 -0.001325043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003880962 0.004464742 -0.002355472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003358545 -0.001895586 0.005386200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069706 -0.007512583 -0.000231990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001806618 0.006769998 0.000050302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005798624 -0.002425431 -0.000507397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004915224 0.003500644 -0.000293225</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051373993</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008943123</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870492027064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870515626554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023599490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870514958259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000668295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870515872130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000913871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870515881892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870515886894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870515887290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870515887333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870515887349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-462.870515887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.604591532230e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.269756153634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.499002483792e+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=42214995.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74340 IEndB=       74340 NGot=  4160749568 MDV=  4119764694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4119764694 LenY=  4119746297</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.777310 -9.969200 -9.949513 -9.908938 -9.907623 -9.903538 -9.902045 -9.898609 -9.896099 -9.890444 -9.889218 -0.957780 -0.768467 -0.737133 -0.689735 -0.662065 -0.628522 -0.615871 -0.540192 -0.533567 -0.507119 -0.447855 -0.433742 -0.418547 -0.413482 -0.385981 -0.383505 -0.362716 -0.359508 -0.350856 -0.339252 -0.324679 -0.318923 -0.313892 -0.306266 -0.297202 -0.277121 -0.266006 -0.217665 -0.179896 -0.033433 -0.018037 0.055192 0.070564 0.099380 0.102387 0.116508 0.118039 0.120029 0.134821 0.140249 0.144460 0.155738 0.162478 0.169679 0.172090 0.176636 0.190161 0.197770 0.207981 0.225074 0.229955 0.236233 0.255997 0.271491 0.278623 0.284987 0.304929 0.308224 0.318619 0.324190 0.328882 0.348850 0.357655 0.368975 0.382359 0.387672 0.391416 0.406778 0.408941 0.415133 0.423497 0.439536 0.446958 0.451946 0.466279 0.491598 0.512873 0.514150 0.571365 0.574185 0.606752 0.624108 0.634654 0.654549 0.698933 0.716427 0.756119 0.819562 0.861498 0.878633 0.920640 0.923486 0.952830 0.959282 0.978668 1.002770 1.016432 1.060014 1.070712 1.094463 1.111799 1.125514 1.140953 1.154763 1.180984 1.197902 1.259333 1.273005 1.286257 1.420982 1.460426 1.817231 22.304169 22.497566 22.534176 22.581033 22.632399 22.633927 22.641186 22.670200 22.698325 22.785541 41.588488</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.116371 15.961466 15.954246 15.955880 15.953905 15.955500 15.956625 15.955025 15.956452 15.955719 15.955765 2.414431 1.565801 1.544838 1.547304 1.701791 1.349850 1.533074 1.476713 1.592058 1.526629 1.196038 1.391424 1.147409 1.128442 1.241095 1.165560 1.152968 1.294699 1.272972 1.086286 1.209836 1.468995 1.183968 1.648776 1.405597 1.885085 1.503679 1.162658 1.754649 1.377808 1.589208 2.148428 1.231045 1.485438 1.229391 1.243360 1.174780 1.257448 1.031050 1.125675 1.040650 1.130569 1.285313 1.264161 1.684606 1.297596 1.182929 1.223458 1.299146 1.191030 1.457552 1.300241 1.073821 1.430059 1.377033 1.435731 1.659424 1.361131 1.367658 2.120015 1.245251 1.632100 1.380504 1.711577 2.256594 2.167255 1.923788 1.561690 1.798695 2.217243 2.261842 2.004707 1.881998 2.308297 1.885295 1.644439 1.709571 1.968903 1.796411 2.320136 1.825470 2.810274 2.790099 1.738868 2.017784 2.890823 2.470238 2.807962 2.847734 2.777399 2.973716 2.969131 2.951822 3.120515 2.910358 2.796965 2.988981 2.589268 2.709112 2.842845 2.668670 2.587303 2.659574 2.630044 2.939306 2.617343 2.888933 2.789681 2.761624 2.920612 2.881250 5.444096 57.409077 57.416941 57.408468 57.407431 57.402329 57.403060 57.377166 57.389691 57.390428 57.382432 105.840394</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.604591532230D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT599.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T21:39:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.255980 0.351835 -0.608520 0.237966 0.187699 -0.728112 -0.744797 -0.401004 -0.375029 -0.253991 -0.211699 0.247265 0.242225 0.211383 0.234899 0.234661 0.213021 0.231558 0.230699 0.244239 0.252488 0.227929 0.231265</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">-9.90354 -9.90204 -9.89861 -9.89610 -9.89044 -9.88922 -0.95778 -0.76847 -0.73713 -0.68974 -0.66206 -0.62852 -0.61587 -0.54019 -0.53357 -0.50712 -0.44785 -0.43374 -0.41855 -0.41348 -0.38598 -0.38350 -0.36272 -0.35951 -0.35086 -0.33925 -0.32468 -0.31892 -0.31389 -0.30627 -0.29720 -0.27712 -0.26601 -0.21766 -0.17990</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.03343 -0.01804 0.05519 0.07056 0.09938 0.10239 0.11651 0.11804 0.12003 0.13482 0.14025 0.14446 0.15574 0.16248 0.16968 0.17209 0.17664 0.19016 0.19777 0.20798 0.22507 0.22996 0.23623 0.25600 0.27149 0.27862 0.28499 0.30493 0.30822 0.31862 0.32419 0.32888 0.34885 0.35766 0.36897 0.38236 0.38767 0.39142 0.40678 0.40894 0.41513 0.42350 0.43954 0.44696 0.45195 0.46628 0.49160 0.51287 0.51415 0.57136 0.57419 0.60675 0.62411 0.63465 0.65455 0.69893 0.71643 0.75612 0.81956 0.86150 0.87863 0.92064 0.92349 0.95283 0.95928 0.97867 1.00277 1.01643 1.06001 1.07071 1.09446 1.11180 1.12551 1.14095 1.15476 1.18098 1.19790 1.25933 1.27300 1.28626 1.42098 1.46043 1.81723 22.30417 22.49757 22.53418 22.58103 22.63240 22.63393 22.64119 22.67020 22.69832 22.78554 41.58849</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="134">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.77731 -9.96920 -9.94951 -9.90894 -9.90762 -9.90354 -9.90204 -9.89861 -9.89610 -9.89044 -9.88922 -0.95778 -0.76847 -0.73713 -0.68974 -0.66206 -0.62852 -0.61587 -0.54019 -0.53357 -0.50712 -0.44785 -0.43374 -0.41855 -0.41348 -0.38598 -0.38350 -0.36272 -0.35951 -0.35086 -0.33925 -0.32468 -0.31892 -0.31389 -0.30627 -0.29720 -0.27712 -0.26601 -0.21766 -0.17990 -0.03343 -0.01804 0.05519 0.07056 0.09938 0.10239 0.11651 0.11804 0.12003 0.13482 0.14025 0.14446 0.15574 0.16248 0.16968 0.17209 0.17664 0.19016 0.19777 0.20798 0.22507 0.22996 0.23623 0.25600 0.27149 0.27862 0.28499 0.30493 0.30822 0.31862 0.32419 0.32888 0.34885 0.35766 0.36897 0.38236 0.38767 0.39142 0.40678 0.40894 0.41513 0.42350 0.43954 0.44696 0.45195 0.46628 0.49160 0.51287 0.51415 0.57136 0.57419 0.60675 0.62411 0.63465 0.65455 0.69893 0.71643 0.75612 0.81956 0.86150 0.87863 0.92064 0.92349 0.95283 0.95928 0.97867 1.00277 1.01643 1.06001 1.07071 1.09446 1.11180 1.12551 1.14095 1.15476 1.18098 1.19790 1.25933 1.27300 1.28626 1.42098 1.46043 1.81723 22.30417 22.49757 22.53418 22.58103 22.63240 22.63393 22.64119 22.67020 22.69832 22.78554 41.58849</array>
                        <matrix cols="134"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="134">0.58056 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11870 0.02939 0.03421 -0.00930 -0.02924 0.00089 -0.01009 -0.01999 -0.00782 0.02329 0.02718 -0.00207 0.00119 0.00289 -0.00956 0.00074 0.01389 -0.00364 0.02460 0.00400 -0.00229 0.00385 0.00122 -0.01706 0.00025 -0.02850 0.00680 -0.00062 -0.00113 0.00053 0.00334 0.05213 -0.00525 0.00654 0.01450 0.01032 0.00317 -0.00348 0.00287 -0.00915 0.01291 0.00362 0.00292 0.00554 0.03052 -0.00028 -0.00852 0.00230 -0.01241 -0.00048 -0.01508 0.00314 0.00685 -0.01591 0.01039 -0.00377 -0.00430 -0.00259 -0.00145 0.00097 0.00147 0.00623 -0.00286 -0.00130 -0.00433 -0.00519 -0.00363 -0.00628 0.00002 0.00632 0.00810 -0.00187 -0.00904 0.00428 -0.00452 -0.00593 0.00399 -0.01195 -0.00169 -0.02017 0.00344 -0.01164 -0.00596 -0.01665 -0.00075 -0.00059 -0.00503 -0.00344 0.00223 0.01257 -0.00495 -0.00651 0.00229 0.00040 0.00395 -0.00012 -0.00181 -0.00084 -0.00127 -0.00750 -0.00183 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                                rows="134">1.13242 0.85924 0.95004 0.92865 0.96947 1.13051 1.30135 0.19803 0.35603 0.46724 1.17461 0.81386 0.75276 0.47353 0.82316 0.73624 0.90273 -0.03181 0.01262 -0.00927 1.17425 0.81413 0.72114 0.69206 0.85790 0.89086 0.93515 0.08738 0.16103 0.25423 1.17434 0.81402 0.75208 0.37861 0.90581 0.89567 0.80633 -0.07365 -0.12279 0.22810 1.17445 0.81385 0.77467 0.32374 0.80687 0.92761 0.80750 -0.03587 0.01545 0.19759 1.17425 0.81427 0.72744 0.68933 0.91888 0.92784 0.86718 0.21790 0.23754 0.13855 1.17424 0.81428 0.72730 0.70050 0.89453 0.92734 0.89616 0.18257 0.22514 0.18939 1.17439 0.81409 0.75007 0.55246 0.90910 0.93794 0.76627 0.03936 0.20208 0.24767 1.17433 0.81415 0.74745 0.53863 0.89914 0.93956 0.79417 0.02950 0.17115 0.26118 1.17439 0.81421 0.75140 0.52076 0.92378 0.90760 0.77904 0.12367 -0.00396 0.25925 1.17443 0.81418 0.75592 0.52274 0.92345 0.91826 0.75572 0.09168 -0.00240 0.24902 0.51056 0.25053 0.51095 0.25549 0.50874 0.28434 0.50940 0.25426 0.50908 0.25626 0.50869 0.28323 0.50917 0.25871 0.50924 0.25760 0.51615 0.24755 0.51225 0.24145 0.51608 0.26071 0.51606 0.25913</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.292977 0.351573 -0.588130 0.241468 0.194136 -0.713187 -0.731445 -0.393430 -0.369251 -0.250141 -0.203000 0.238912 0.233553 0.206925 0.236344 0.234665 0.208076 0.232113 0.233159 0.236305 0.246305 0.223211 0.224815</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">4.37066917e-01 -6.68259140e-01 -9.03886773e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1109 -1.6985 -0.2297</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0425</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.3021 -62.8466 -68.2954</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8668 0.0838 -0.4200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8459 0.3014 -5.1473 -2.8668 0.0838 -0.4200</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.7527 2.1004 3.1803 -13.9056 1.5116 -1.6230 3.5536 0.7075 -0.5198 -0.9115</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1611.8948 -428.7611 -250.8162 4.4094 1.1163 -0.3154 0.4014 -0.8870 -2.1871 -336.6749 -352.3754 -124.4510 0.3103 -3.3062 1.0065</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">-462.8705159</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.578E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.989E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6028189,0.2240907,-3.8269096,-2.1314141,0.062272,-0.3122276</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4370669 -0.6682591 -0.0903887</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.97095359"
                        y3="1.1353213"
                        z3="0.1779512">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000040233 -0.000170832 0.000036502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000118504 0.000077461 0.000042888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000180461 -0.000082041 -0.000096234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000230840 0.000113791 0.000013455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000197753 0.000024967 0.000009017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032952 -0.000007753 -0.000004098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000053938 0.000000832 -0.000044287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000031078 -0.000045360 -0.000028168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000065927 -0.000040698 -0.000009410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003329 -0.000059142 0.000001348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000049369 0.000067184 0.000009421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000032132 0.000047428 0.000042952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028196 0.000004868 0.000034111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018032 -0.000003495 0.000008482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001563 0.000002480 -0.000031047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001245 0.000016943 -0.000016382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017789 -0.000009363 -0.000005745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004472 0.000007846 0.000011511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010509 0.000004209 0.000019503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013681 0.000007923 -0.000002107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014910 0.000016951 0.000004755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000021373 0.000026196 -0.000001115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007597 -0.000000394 0.000004648</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.91761077"
                        y3="-0.05852472"
                        z3="-0.00756987"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.01060238"
                        y3="-1.32271104"
                        z3="0.19150207"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4012744"
                        y3="-0.77251921"
                        z3="0.06351029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.33948126"
                        y3="0.64191139"
                        z3="0.0891517"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.45661889"
                        y3="0.04504809"
                        z3="-1.44530111"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.01383704"
                        y3="0.09591192"
                        z3="1.0511934"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64921606"
                        y3="-1.41327998"
                        z3="-0.01814662"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.49038595"
                        y3="1.44879283"
                        z3="0.04127312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.82788265"
                        y3="-0.62291701"
                        z3="-0.07378585"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.74302155"
                        y3="0.79037769"
                        z3="-0.04024533"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.17240856"
                        y3="-1.76995123"
                        z3="1.19156145"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.24258469"
                        y3="-2.09703126"
                        z3="-0.56162782"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.19095995"
                        y3="-0.75792489"
                        z3="-1.6431085"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.63310601"
                        y3="-0.0461624"
                        z3="-2.1757217"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.9511258"
                        y3="1.01944584"
                        z3="-1.59929479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.73633415"
                        y3="-0.73799548"
                        z3="0.98039818"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.56083283"
                        y3="1.04390362"
                        z3="0.90810764"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.57685911"
                        y3="0.09730616"
                        z3="2.0645769"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.71675586"
                        y3="-2.50726808"
                        z3="-0.03599082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.41323579"
                        y3="2.53957861"
                        z3="0.06407463"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.80719394"
                        y3="-1.10850511"
                        z3="-0.14193878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.65968632"
                        y3="1.38959297"
                        z3="-0.08206941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080640</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12O)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.97095"
                        y3="1.13532"
                        z3="0.17795"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.91761"
                        y3="-0.05853"
                        z3="-0.00757"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.0106"
                        y3="-1.32271"
                        z3="0.1915"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.40127"
                        y3="-0.77252"
                        z3="0.06351"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.33948"
                        y3="0.64191"
                        z3="0.08915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.45662"
                        y3="0.04505"
                        z3="-1.4453"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.01384"
                        y3="0.09591"
                        z3="1.05119"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64922"
                        y3="-1.41328"
                        z3="-0.01815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.49039"
                        y3="1.44879"
                        z3="0.04127"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.82788"
                        y3="-0.62292"
                        z3="-0.07379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.74302"
                        y3="0.79038"
                        z3="-0.04025"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.17241"
                        y3="-1.76995"
                        z3="1.19156"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.24259"
                        y3="-2.09703"
                        z3="-0.56163"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.19096"
                        y3="-0.75793"
                        z3="-1.64311"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.63311"
                        y3="-0.04616"
                        z3="-2.17572"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.95113"
                        y3="1.01945"
                        z3="-1.5993"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.73633"
                        y3="-0.7380"
                        z3="0.9804"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.56083"
                        y3="1.0439"
                        z3="0.90811"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.57686"
                        y3="0.09731"
                        z3="2.06458"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.71676"
                        y3="-2.50727"
                        z3="-0.03599"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.41324"
                        y3="2.53958"
                        z3="0.06408"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.80719"
                        y3="-1.10851"
                        z3="-0.14194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.65969"
                        y3="1.38959"
                        z3="-0.08207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;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-3392.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=000080640-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000080640</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000237 0.000060 0.032034 0.012437</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.076838e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">596.5262324397</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.970954"
                                 y3="1.135321"
                                 z3="0.177951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.917611"
                                 y3="-0.058525"
                                 z3="-0.00757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.010602"
                                 y3="-1.322711"
                                 z3="0.191502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.401274"
                                 y3="-0.772519"
                                 z3="0.06351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.339481"
                                 y3="0.641911"
                                 z3="0.089152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.456619"
                                 y3="0.045048"
                                 z3="-1.445301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.013837"
                                 y3="0.095912"
                                 z3="1.051193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.649216"
                                 y3="-1.41328"
                                 z3="-0.018147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.490386"
                                 y3="1.448793"
                                 z3="0.041273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.827883"
                                 y3="-0.622917"
                                 z3="-0.073786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.743022"
                                 y3="0.790378"
                                 z3="-0.040245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.172409"
                                 y3="-1.769951"
                                 z3="1.191561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.242585"
                                 y3="-2.097031"
                                 z3="-0.561628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.19096"
                                 y3="-0.757925"
                                 z3="-1.643108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.633106"
                                 y3="-0.046162"
                                 z3="-2.175722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.951126"
                                 y3="1.019446"
                                 z3="-1.599295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.736334"
                                 y3="-0.737995"
                                 z3="0.980398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.560833"
                                 y3="1.043904"
                                 z3="0.908108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.576859"
                                 y3="0.097306"
                                 z3="2.064577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.716756"
                                 y3="-2.507268"
                                 z3="-0.035991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.413236"
                                 y3="2.539579"
                                 z3="0.064075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.807194"
                                 y3="-1.108505"
                                 z3="-0.141939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.659686"
                                 y3="1.389593"
                                 z3="-0.082069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.534876 0.000000 2.458389 1.568586 0.000000 2.352862 2.427358 1.520686 0.000000 1.403060 2.365255 2.385988 1.416011 0.000000 2.455777 1.538937 2.576985 3.333538 3.244837 0.000000 2.452813 1.531842 2.600867 3.659600 3.531059 2.558429 0.000000 3.660480 3.815459 2.669604 1.405205 2.439412 4.584907 5.016494 0.000000 2.484983 3.726773 3.736140 2.474043 1.406390 4.445138 4.810224 2.867093 0.000000 4.193559 4.779397 3.910762 2.435090 2.796155 5.500290 5.992327 1.420220 2.468627 0.000000 3.736337 4.737426 4.313762 2.817303 2.411596 5.437459 5.900419 2.460286 1.417481 1.416238 0.000000 3.083601 2.218608 1.107395 2.178038 3.052572 3.449124 2.625263 3.090659 4.332892 4.349612 4.837689 0.000000 3.326990 2.217690 1.104804 2.201682 3.229280 2.615962 3.247695 3.020828 4.517243 4.356571 4.949145 1.784819 0.000000 3.439340 2.187593 2.904951 3.977047 4.174240 1.105961 2.831902 5.147552 5.442586 6.221533 6.338656 3.624099 2.599802 0.000000 2.715534 2.186774 2.760587 3.111343 3.081266 1.104540 3.512774 4.159060 4.111710 4.964998 4.940704 3.810812 2.638915 1.793654 0.000000 2.663290 2.182605 3.529630 4.149053 3.717725 1.103496 2.807478 5.438872 4.754243 6.198506 5.908166 4.328215 3.702471 1.794014 1.790242 0.000000 3.435194 2.178420 2.897217 4.238122 4.394397 2.852165 1.105629 5.518809 5.743048 6.649323 6.734960 2.771865 3.231657 2.679667 3.855294 3.218690 0.000000 2.692389 2.180366 3.552192 4.439711 4.005588 2.784876 1.103797 5.834408 5.141026 6.675185 6.379830 3.701715 4.171315 3.145170 3.796628 2.580583 1.791979 0.000000 2.686217 2.180065 2.824539 3.691902 3.564258 3.512326 1.103585 4.947658 4.739489 5.856838 5.762964 2.494250 3.673194 3.854279 4.346422 3.796627 1.793754 1.789322 0.000000 4.531888 4.382439 2.982182 2.179392 3.439459 5.090926 5.507906 1.096216 3.963285 2.187878 3.453652 3.224561 3.033527 5.452403 4.675154 6.055638 5.822333 6.430792 5.443466 0.000000 2.769345 4.224905 4.561635 3.463244 2.180533 4.845274 5.152173 3.960750 1.093749 3.467220 2.199754 5.150615 5.379874 5.914949 4.580715 4.911747 6.172537 5.262205 5.087982 5.056956 0.000000 5.288458 5.821847 4.834069 3.428613 3.891323 6.501138 7.028559 2.182907 3.455566 1.095213 2.179119 5.197324 5.162712 7.165931 5.904381 7.233737 7.635557 7.747470 6.861401 2.517478 4.368294 0.000000 4.644900 5.762711 5.407682 3.913205 3.407654 6.409008 6.891575 3.449953 2.173610 2.177650 1.095938 5.912190 6.034798 7.347110 5.870130 6.792777 7.768950 7.296290 6.721056 4.354610 2.527917 2.503165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.829637"
                                 y3="-1.152103"
                                 z3="-0.167584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.7813"
                                 y3="0.038707"
                                 z3="0.011734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.882046"
                                 y3="1.305435"
                                 z3="-0.20553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.533398"
                                 y3="0.763762"
                                 z3="-0.080646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.478749"
                                 y3="-0.651151"
                                 z3="-0.091732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.311059"
                                 y3="-0.053152"
                                 z3="1.453692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.8831"
                                 y3="-0.131955"
                                 z3="-1.03872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.778489"
                                 y3="1.411666"
                                 z3="-0.013031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.63407"
                                 y3="-1.451633"
                                 z3="-0.04279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.961533"
                                 y3="0.627921"
                                 z3="0.043335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.883763"
                                 y3="-0.786054"
                                 z3="0.02448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.052206"
                                 y3="1.741766"
                                 z3="-1.209016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.113461"
                                 y3="2.086095"
                                 z3="0.541202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.048323"
                                 y3="0.748015"
                                 z3="1.647918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.483624"
                                 y3="0.049594"
                                 z3="2.178124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.799592"
                                 y3="-1.028461"
                                 z3="1.620459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.609448"
                                 y3="0.698928"
                                 z3="-0.971881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.424322"
                                 y3="-1.081236"
                                 z3="-0.882806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.452259"
                                 y3="-0.14131"
                                 z3="-2.054687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.840491"
                                 y3="2.506108"
                                 z3="-0.006566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.562412"
                                 y3="-2.542972"
                                 z3="-0.054187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.93872"
                                 y3="1.119156"
                                 z3="0.100641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.803742"
                                 y3="-1.380137"
                                 z3="0.066715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5327180 0.7781703 0.6884080</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= 4095 NPrTT= 20770 LenC2= 3951 LenP2D= 14118.</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= 134 RedAO= T EigKep= 7.58D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">-462.659193596861</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.734625718002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075432121142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.860591621322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125965903319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.861517562038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000925940716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870036214821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008518652783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870368096751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331881930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870380674941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012578191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870384817868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004142926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870513321912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128504045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870513461937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870513494941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870513597573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870513602390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870513602500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.870513602517</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">-462.870513602518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-462.870513603</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.604591626927e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.269756148369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.499002396340e+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=42215219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74564 IEndB=       74564 NGot=  4160749568 MDV=  4119764470</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4119764470 LenY=  4119746073</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=   9045 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 4160749200 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=42147478.</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= 9045 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.43D+02 8.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 6.29D+01 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 3.23D-01 7.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 8.39D-05 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 9.36D-09 1.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 8.73D-13 9.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 3.52D-16 2.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.43D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 with 72 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 106.00 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">145.177 2.220 105.813 -1.913 -0.209 67.023</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">249.200 -1.017 219.843 -6.236 1.429 100.475</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">PT563.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T21:41:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.77731 -9.96920 -9.94951 -9.90894 -9.90762 -9.90354 -9.90204 -9.89861 -9.89610 -9.89044 -9.88922 -0.95778 -0.76847 -0.73713 -0.68974 -0.66206 -0.62852 -0.61587 -0.54019 -0.53357 -0.50712 -0.44785 -0.43374 -0.41855 -0.41348 -0.38598 -0.38350 -0.36272 -0.35951 -0.35086 -0.33925 -0.32468 -0.31892 -0.31389 -0.30627 -0.29720 -0.27712 -0.26601 -0.21766 -0.17990</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.03343 -0.01804 0.05519 0.07057 0.09938 0.10239 0.11651 0.11804 0.12003 0.13482 0.14025 0.14446 0.15574 0.16248 0.16968 0.17209 0.17664 0.19016 0.19777 0.20798 0.22507 0.22996 0.23623 0.25600 0.27149 0.27862 0.28499 0.30493 0.30823 0.31862 0.32419 0.32888 0.34885 0.35765 0.36897 0.38236 0.38767 0.39142 0.40677 0.40894 0.41514 0.42350 0.43953 0.44696 0.45194 0.46628 0.49160 0.51287 0.51415 0.57137 0.57419 0.60675 0.62411 0.63465 0.65454 0.69893 0.71643 0.75612 0.81956 0.86149 0.87863 0.92064 0.92348 0.95283 0.95928 0.97867 1.00277 1.01643 1.06002 1.07071 1.09446 1.11180 1.12551 1.14095 1.15476 1.18098 1.19790 1.25933 1.27300 1.28626 1.42098 1.46042 1.81723 22.30417 22.49757 22.53418 22.58103 22.63240 22.63393 22.64119 22.67020 22.69833 22.78554 41.58849</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.292971 0.351591 -0.588135 0.241464 0.194118 -0.713172 -0.731464 -0.393422 -0.369250 -0.250139 -0.202998 0.238911 0.233553 0.206921 0.236344 0.234662 0.208076 0.232114 0.233161 0.236303 0.246305 0.223211 0.224815</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 C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.292971 0.351591 -0.115672 0.241464 0.194118 -0.035244 -0.058113 -0.157119 -0.122944 -0.026927 0.021817</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">4.39963612e-01 6.66904303e-01 8.63348626e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45177135e+02 2.21954783e+00 1.05812939e+02 -1.91262749e+00 -2.09406785e-01 6.70232924e+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">-13.1221 -0.0007 -0.0006 -0.0004 10.9755 13.3602 47.7413 150.2896 201.0431</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">47.6169 150.2811 201.0401 234.9662 236.5220 276.2987 301.4609 332.6437 417.5679 434.7248 460.9034 495.2071 534.3485 585.4454 627.0350 706.2873 733.3612 754.3576 781.2837 835.0754 851.9286 854.2394 907.5107 928.3702 940.5386 967.6494 970.0957 1006.0470 1015.5442 1077.0277 1109.7552 1134.4980 1163.6063 1178.3476 1225.2802 1242.6181 1247.7080 1276.0067 1301.5967 1380.9363 1395.0041 1398.8897 1445.7195 1451.1933 1461.9848 1463.6239 1470.7907 1472.4108 1483.7433 1604.4431 1616.8339 2983.0925 2984.6044 2990.2319 3046.8228 3079.9564 3086.9622 3094.8414 3099.2295 3125.3520 3135.8935 3157.4331 3172.6128</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.3423 2.9931 1.0702 1.4575 2.4514 2.1053 2.5621 2.5466 2.8607 2.7973 2.7614 4.0371 3.6597 6.5263 5.5403 3.0575 5.9290 1.4056 4.1634 2.8072 4.1999 1.5453 1.7325 1.4051 1.3870 1.6744 1.3282 1.3839 2.0873 2.1827 1.3444 1.6368 1.0961 2.1574 1.8309 2.9505 2.4387 2.0544 1.7544 1.2515 2.0231 2.0918 2.4398 1.0580 1.2095 1.0579 1.1472 2.0192 1.0572 7.1657 7.6258 1.0446 1.0499 1.0395 1.1000 1.0992 1.0990 1.1006 1.1000 1.0861 1.0905 1.0956 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0045 0.0398 0.0255 0.0474 0.0808 0.0947 0.1372 0.1660 0.2939 0.3115 0.3456 0.5833 0.6157 1.3179 1.2834 0.8986 1.8788 0.4713 1.4973 1.1534 1.7959 0.6644 0.8407 0.7135 0.7229 0.9237 0.7364 0.8253 1.2683 1.4917 0.9755 1.2412 0.8744 1.7649 1.6195 2.6843 2.2368 1.9708 1.7512 1.4061 2.3196 2.4117 3.0044 1.3127 1.5231 1.3353 1.4621 2.5793 1.3713 10.8682 11.7454 5.4771 5.5102 5.4765 6.0165 6.1436 6.1706 6.2110 6.2249 6.2508 6.3181 6.4352 6.5128</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.5731 1.6155 0.1819 2.1752 2.7768 1.2371 0.6644 3.6602 5.0979 3.7585 0.3208 0.2880 0.1470 2.6601 0.7958 4.1521 18.6666 94.0466 8.6932 3.6491 45.7289 12.2161 0.6058 3.1485 0.8650 3.2059 0.2192 0.3915 12.0327 34.4316 6.7038 61.5208 2.9992 1.4890 14.4418 65.0959 66.5540 10.7770 24.1535 32.1001 5.0112 20.7912 27.5150 3.0911 16.3424 4.8967 24.3742 59.0895 11.9496 17.8680 18.6979 23.4485 13.3992 34.3789 16.2106 14.8238 32.3188 14.3779 39.8014 1.5480 17.1160 30.1800 12.9049</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">-0.01 -0.01 0.17 0.01 0.00 0.04 -0.01 0.01 0.16 -0.01 0.00 0.05 -0.01 0.00 0.08 0.23 -0.02 -0.05 -0.15 0.01 -0.13 -0.02 0.00 -0.06 -0.01 0.00 0.00 -0.02 0.00 -0.15 -0.02 0.00 -0.11 0.03 0.15 0.23 -0.05 -0.08 0.27 0.25 -0.01 -0.15 0.34 -0.04 0.08 0.27 -0.02 -0.14 -0.13 0.00 -0.22 -0.14 0.00 -0.24 -0.30 0.04 -0.07 -0.02 0.00 -0.09 -0.01 0.00 0.03 -0.03 0.00 -0.24 -0.02 0.00 -0.17 0.00 -0.01 0.10 0.00 0.00 0.00 0.00 -0.02 -0.08 0.00 -0.01 0.08 0.00 -0.01 0.00 0.03 0.18 0.00 -0.02 -0.13 -0.01 0.01 -0.01 0.19 -0.01 0.00 -0.19 0.01 0.00 0.09 -0.01 0.00 -0.16 -0.10 -0.15 -0.16 0.07 0.08 -0.21 0.07 0.18 -0.15 0.06 0.33 0.00 0.00 0.19 0.14 -0.04 -0.10 -0.16 0.00 -0.09 0.13 -0.05 -0.31 0.01 0.02 -0.01 0.31 -0.03 0.00 -0.33 0.01 0.00 0.17 -0.02 0.00 -0.30 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.06 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 0.01 0.00 -0.02 0.21 -0.21 -0.06 0.03 0.22 0.01 -0.26 -0.15 0.05 -0.31 0.35 -0.30 0.37 0.31 0.23 -0.07 -0.40 0.03 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 0.02 -0.02 -0.01 0.02 0.00 -0.01 0.04 0.02 0.00 0.02 0.02 0.01 0.04 0.03 -0.01 0.03 -0.09 0.00 0.03 -0.07 0.02 -0.01 0.01 -0.02 -0.06 0.02 -0.03 0.00 -0.04 0.03 0.00 -0.05 -0.01 -0.04 0.06 0.02 -0.04 0.04 0.09 0.11 0.08 -0.05 -0.01 0.10 0.40 -0.33 -0.13 0.11 0.45 0.05 -0.41 -0.22 0.11 0.13 -0.20 0.08 -0.19 -0.17 -0.04 -0.01 0.08 0.01 -0.07 -0.01 -0.02 0.07 0.00 -0.04 -0.02 -0.06 0.14 0.03 -0.06 0.12 0.00 0.04 -0.08 0.01 0.01 -0.06 0.00 0.01 -0.04 0.01 0.03 0.19 0.01 0.03 0.15 -0.05 -0.03 -0.04 0.03 -0.02 -0.02 -0.02 0.00 0.07 0.03 0.00 0.12 -0.01 -0.02 -0.13 0.01 -0.02 -0.08 -0.17 -0.10 -0.11 0.14 0.09 -0.16 0.22 -0.27 -0.09 -0.03 0.32 -0.07 -0.40 -0.18 0.05 0.17 -0.16 0.13 -0.14 -0.14 -0.10 0.10 0.17 -0.05 -0.05 0.00 0.04 0.06 0.00 0.11 -0.03 -0.04 -0.32 0.01 -0.04 -0.22 -0.01 0.08 -0.05 0.00 0.02 0.00 0.03 0.08 0.05 0.00 0.09 0.02 0.02 0.09 0.00 -0.05 -0.04 0.01 -0.05 -0.17 -0.02 -0.05 0.01 0.00 0.08 0.02 0.01 -0.01 -0.07 -0.02 0.05 -0.06 0.00 0.06 0.14 0.08 0.06 0.02 0.10 -0.24 0.09 0.17 -0.13 -0.31 -0.04 0.13 0.04 -0.07 -0.10 -0.10 -0.37 0.03 -0.09 0.24 -0.15 -0.55 0.02 -0.14 0.01 0.00 0.18 0.03 0.02 -0.03 -0.12 -0.04 0.08 -0.11 0.01 -0.04 0.04 -0.03 0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.06 0.04 0.01 -0.05 0.04 0.00 0.21 -0.05 -0.08 0.16 -0.04 0.14 -0.10 0.00 0.00 -0.04 0.02 0.00 -0.09 -0.02 0.00 -0.07 -0.02 0.00 -0.04 -0.07 -0.07 0.01 0.05 -0.09 0.19 -0.01 -0.18 0.35 -0.16 0.10 0.33 -0.02 -0.26 0.11 0.01 0.21 0.20 0.02 0.36 0.38 -0.17 0.06 -0.14 0.00 0.00 -0.02 0.02 0.00 -0.10 -0.03 -0.01 -0.05 -0.05 0.00 -0.01 0.03 0.18 0.00 0.02 0.03 0.02 0.00 -0.18 0.00 0.06 -0.04 0.01 0.06 0.04 -0.01 -0.17 0.02 -0.04 0.07 -0.02 -0.03 0.02 0.00 0.05 0.02 -0.04 0.00 -0.03 0.05 0.03 -0.03 -0.04 0.00 -0.29 -0.32 0.09 0.21 -0.42 -0.01 -0.23 0.24 -0.04 -0.36 0.02 -0.03 -0.22 -0.20 -0.04 0.07 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
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                        id="a2"
                        x3="1.917611"
                        y3="-0.058525"
                        z3="-0.00757"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.010602"
                        y3="-1.322711"
                        z3="0.191502"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.401274"
                        y3="-0.772519"
                        z3="0.06351"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.339481"
                        y3="0.641911"
                        z3="0.089152"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.456619"
                        y3="0.045048"
                        z3="-1.445301"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.013837"
                        y3="0.095912"
                        z3="1.051193"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.649216"
                        y3="-1.41328"
                        z3="-0.018147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.490386"
                        y3="1.448793"
                        z3="0.041273"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.827883"
                        y3="-0.622917"
                        z3="-0.073786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.743022"
                        y3="0.790378"
                        z3="-0.040245"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.172409"
                        y3="-1.769951"
                        z3="1.191561"/>
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                        id="a13"
                        x3="1.242585"
                        y3="-2.097031"
                        z3="-0.561628"/>
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                        id="a14"
                        x3="3.19096"
                        y3="-0.757925"
                        z3="-1.643108"/>
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                        id="a15"
                        x3="1.633106"
                        y3="-0.046162"
                        z3="-2.175722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.951126"
                        y3="1.019446"
                        z3="-1.599295"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.736334"
                        y3="-0.737995"
                        z3="0.980398"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.560833"
                        y3="1.043904"
                        z3="0.908108"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.576859"
                        y3="0.097306"
                        z3="2.064577"/>
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                        id="a20"
                        x3="-1.716756"
                        y3="-2.507268"
                        z3="-0.035991"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.413236"
                        y3="2.539579"
                        z3="0.064075"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.807194"
                        y3="-1.108505"
                        z3="-0.141939"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.659686"
                        y3="1.389593"
                        z3="-0.082069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,10,11,8,9,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OCCC3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s4;s5;s8;s9s10;s3;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
