<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-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="-0.0040"
                        y3="-1.6580"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.4920"
                        y3="-0.4379"
                        z3="-0.5617"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.4943"
                        y3="-0.4381"
                        z3="0.5629"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9193"
                        y3="-0.1025"
                        z3="-0.2953"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9114"
                        y3="-0.1051"
                        z3="0.2975"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.8234"
                        y3="-1.1122"
                        z3="0.0347"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.8252"
                        y3="-1.1125"
                        z3="-0.0349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3517"
                        y3="1.2212"
                        z3="-0.3771"/>
                  <atom elementType="C" id="a9" x3="2.3539" y3="1.2210" z3="0.3773"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.1596"
                        y3="-0.7982"
                        z3="0.2830"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.1612"
                        y3="-0.7985"
                        z3="-0.2840"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6878"
                        y3="1.5353"
                        z3="-0.1286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6899"
                        y3="1.5350"
                        z3="0.1280"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.5918"
                        y3="0.5255"
                        z3="0.2016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5937"
                        y3="0.5252"
                        z3="-0.2026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.1232"
                        y3="-0.1954"
                        z3="-1.5547"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1236"
                        y3="-0.1959"
                        z3="1.5552"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.5112"
                        y3="-2.1511"
                        z3="0.0977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5141"
                        y3="-2.1520"
                        z3="-0.0985"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6549"
                        y3="2.0152"
                        z3="-0.6332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6587"
                        y3="2.0166"
                        z3="0.6338"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8641"
                        y3="-1.5845"
                        z3="0.5383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8655"
                        y3="-1.5848"
                        z3="-0.5399"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.0245"
                        y3="2.5659"
                        z3="-0.1920"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.0266"
                        y3="2.5655"
                        z3="0.1914"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.6323"
                        y3="0.7699"
                        z3="0.3946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6341"
                        y3="0.7695"
                        z3="-0.3962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/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-5775.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=000028649.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">000028649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 3 4 16 5 17 6 8 7 9 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4287 1.4333 1.4958 1.4902 1.0867 1.4797 1.0866 1.3949 1.3949 1.4001 1.4003 1.3949 1.0866 1.3948 1.0869 1.3948 1.087 1.3949 1.0872 1.3948 1.0862 1.3949 1.0862 1.395 1.0861 1.3949 1.086 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 16 4 16 16 5 17 5 17 17 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">116.6929 115.6756 119.8128 117.5979 115.9887 116.9952 115.4912 119.775 117.4899 116.1262 120.0108 119.9996 119.9896 120.378 120.368 119.254 120.0029 121.3021 118.6938 120.368 121.011 118.62 120.011 120.5482 119.4409 120.3767 120.291 119.3323 120.0039 120.0135 119.9825 120.0113 120.0119 119.9767 119.9943 120.0167 119.989 119.9982 120.0095 119.9923 119.9985 120.0013 120.0002 119.9919 120.0033 120.0048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">4 4 16 16 1 1 3 3 16 16 1 1 2 2 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">5 17 5 17 6 8 6 8 6 8 7 9 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-149.9383 0.4738 0.4512 150.8632 -22.5889 157.4691 -90.0562 90.0017 119.0967 -60.8453 -22.8444 157.2206 -90.0624 90.0026 119.1373 -60.7976 -179.9496 -0.3662 -0.0076 179.5758 179.9605 -0.0776 0.0184 179.9803 -179.9491 -0.3368 -0.0134 179.5989 179.9583 -0.0795 0.0226 179.9848 -0.0128 179.8949 -179.607 0.3006 0.0017 179.9055 -179.6197 0.2841 -0.0088 179.9836 -179.9711 0.0213 -0.0201 179.9898 -179.9827 0.0273 0.0224 179.9784 -179.8853 0.0707 0.001 179.9755 -179.9029 0.0716 -0.0116 -179.9676 179.996 0.04 0.0082 -179.9663 179.9982 0.0237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 5926 LenP2D= 20074.</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= 174 RedAO= T EigKep= 9.77D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 11 out of a maximum of 149</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="75">0.00221 0.00229 0.01657 0.01710 0.02106 0.02123 0.02132 0.02144 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02160 0.02165 0.02175 0.02182 0.02267 0.02652 0.02899 0.03969 0.12636 0.14279 0.15841 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16011 0.16020 0.16293 0.17230 0.17945 0.21231 0.21997 0.22001 0.22013 0.22067 0.23421 0.23467 0.24939 0.24995 0.26967 0.29959 0.33014 0.34195 0.34908 0.35150 0.35180 0.35197 0.35207 0.35214 0.35250 0.35258 0.35268 0.35270 0.35281 0.35322 0.37198 0.42063 0.42127 0.42486 0.42628 0.45818 0.46198 0.46424 0.46484 0.46498 0.46564 0.48302 0.55773</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.70349123D-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">0.00189909 0.00000242 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">2.85697 2.85571 2.87025 2.82100 2.07819 2.82162 2.07827 2.68127 2.68063 2.68110 2.68054 2.66639 2.07106 2.66652 2.07101 2.66894 2.07361 2.66897 2.07358 2.67483 2.07082 2.67478 2.07082 2.67268 2.07068 2.67273 2.07069 2.07058 2.07059 2.04768 1.97471 2.13647 2.01755 2.02655 2.04764 1.97532 2.13572 2.01804 2.02620 2.11151 2.08948 2.08216 2.11119 2.08952 2.08244 2.09847 2.07516 2.10891 2.09834 2.07494 2.10927 2.10142 2.08907 2.09270 2.10125 2.08921 2.09273 2.09920 2.09151 2.09244 2.09917 2.09154 2.09245 2.09575 2.09206 2.09536 2.09575 2.09210 2.09531 2.08928 2.09742 2.09645 2.08933 2.09741 2.09639 -2.61546 0.03450 0.03593 2.68589 0.37193 -2.77927 -0.84951 2.28248 2.78462 -0.36658 0.36359 -2.78772 -0.85851 2.27336 2.77684 -0.37448 3.12253 -0.05744 -0.00950 3.09372 -3.11782 0.02218 0.01433 -3.12886 3.12249 -0.05701 -0.00942 3.09427 -3.11780 0.02223 0.01423 -3.12892 -0.00173 3.13184 -3.10419 0.02937 -0.00171 3.13182 -3.10464 0.02889 -0.00793 3.14012 3.13526 0.00012 -0.00790 3.14011 3.13525 0.00008 0.00822 3.13987 -3.12534 0.00631 0.00812 3.13984 -3.12540 0.00631 -0.00340 -3.13506 3.13173 0.00007 -0.00332 -3.13504 3.13183 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00006 0.00013 -0.00010 0.00001 -0.00002 -0.00008 -0.00003 -0.00001 -0.00007 0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 -0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00006 -0.00007 0.00002 0.00006 -0.00008 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00005 0.00080 -0.00021 0.00000 -0.00004 -0.00043 -0.00010 -0.00003 -0.00010 0.00007 -0.00006 -0.00001 -0.00005 -0.00009 -0.00002 -0.00004 -0.00009 -0.00004 -0.00007 -0.00005 -0.00006 -0.00001 -0.00006 -0.00011 -0.00004 -0.00016 -0.00005 -0.00002 -0.00003 -0.00002 -0.00017 -0.00024 0.00004 0.00011 0.00002 -0.00053 0.00022 -0.00018 0.00026 -0.00010 0.00011 -0.00001 0.00010 0.00007 -0.00017 0.00002 0.00018 -0.00019 0.00009 0.00037 -0.00047 0.00001 -0.00007 0.00005 0.00013 -0.00014 0.00001 -0.00006 0.00009 -0.00003 -0.00004 0.00009 -0.00005 -0.00002 0.00018 -0.00016 -0.00004 0.00016 -0.00012 0.00005 0.00006 -0.00011 0.00003 0.00003 -0.00006 0.00013 0.00087 -0.00005 0.00069 -0.00378 -0.00390 -0.00416 -0.00427 -0.00396 -0.00407 0.00272 0.00270 0.00281 0.00278 0.00218 0.00216 -0.00016 -0.00017 -0.00005 -0.00006 0.00011 0.00009 0.00000 -0.00002 -0.00010 -0.00039 -0.00008 -0.00036 0.00009 -0.00007 0.00006 -0.00010 0.00012 0.00018 0.00012 0.00018 0.00009 0.00025 0.00036 0.00052 -0.00002 0.00008 0.00000 0.00010 -0.00006 0.00005 0.00010 0.00021 -0.00014 0.00014 -0.00021 0.00008 -0.00009 0.00016 -0.00025 0.00000 0.00009 -0.00019 -0.00001 -0.00029 0.00008 -0.00018 -0.00004 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">-0.00004 0.00015 -0.00008 0.00010 0.00000 0.00003 -0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00006 0.00000 0.00005 0.00005 0.00002 0.00005 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00009 0.00028 -0.00020 0.00006 -0.00002 -0.00012 0.00017 -0.00003 -0.00008 0.00006 -0.00008 0.00007 0.00000 0.00001 0.00006 -0.00006 0.00000 0.00009 -0.00010 0.00004 0.00012 -0.00016 0.00002 0.00005 -0.00007 0.00006 0.00001 -0.00006 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00008 0.00008 0.00001 -0.00009 0.00008 -0.00004 -0.00002 0.00006 -0.00006 0.00000 0.00006 -0.00014 -0.00023 -0.00049 -0.00058 0.00010 0.00015 0.00011 0.00016 0.00044 0.00049 0.00115 0.00127 0.00125 0.00137 0.00138 0.00149 0.00007 0.00012 0.00001 0.00006 -0.00016 -0.00006 -0.00010 -0.00001 0.00010 -0.00002 -0.00001 -0.00014 -0.00021 0.00000 -0.00010 0.00011 -0.00010 -0.00004 -0.00016 -0.00009 -0.00008 -0.00009 0.00003 0.00002 0.00028 0.00007 0.00018 -0.00003 0.00031 0.00013 0.00010 -0.00009 0.00028 -0.00005 0.00021 -0.00012 0.00030 -0.00006 0.00031 -0.00005 -0.00037 -0.00004 -0.00016 0.00017 -0.00041 -0.00005 -0.00022 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00009 0.00095 -0.00030 0.00010 -0.00004 -0.00040 -0.00011 -0.00006 -0.00014 0.00008 -0.00008 0.00000 -0.00005 -0.00011 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00004 0.00004 -0.00005 -0.00007 -0.00004 -0.00013 -0.00005 -0.00001 -0.00002 -0.00011 0.00011 -0.00044 0.00010 0.00009 -0.00009 -0.00036 0.00020 -0.00027 0.00032 -0.00017 0.00018 -0.00001 0.00011 0.00013 -0.00024 0.00002 0.00027 -0.00029 0.00013 0.00049 -0.00063 0.00004 -0.00002 -0.00001 0.00019 -0.00014 -0.00005 -0.00004 0.00006 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00010 -0.00008 -0.00003 0.00007 -0.00003 0.00001 0.00004 -0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00064 -0.00054 0.00011 -0.00369 -0.00374 -0.00405 -0.00411 -0.00352 -0.00358 0.00387 0.00396 0.00406 0.00415 0.00356 0.00365 -0.00009 -0.00005 -0.00003 0.00001 -0.00005 0.00003 -0.00011 -0.00003 0.00000 -0.00040 -0.00009 -0.00050 -0.00013 -0.00007 -0.00004 0.00002 0.00002 0.00015 -0.00003 0.00010 0.00001 0.00015 0.00040 0.00054 0.00026 0.00015 0.00019 0.00007 0.00025 0.00018 0.00019 0.00012 0.00014 0.00009 0.00000 -0.00004 0.00021 0.00010 0.00006 -0.00005 -0.00028 -0.00023 -0.00016 -0.00012 -0.00033 -0.00023 -0.00026 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">2.85688 2.85666 2.86995 2.82110 2.07815 2.82122 2.07816 2.68121 2.68049 2.68119 2.68047 2.66639 2.07101 2.66641 2.07100 2.66892 2.07357 2.66894 2.07357 2.67483 2.07077 2.67482 2.07078 2.67260 2.07065 2.67260 2.07065 2.07056 2.07057 2.04757 1.97482 2.13603 2.01765 2.02664 2.04755 1.97496 2.13592 2.01777 2.02653 2.11134 2.08966 2.08215 2.11130 2.08965 2.08220 2.09849 2.07543 2.10862 2.09847 2.07543 2.10864 2.10146 2.08905 2.09268 2.10143 2.08907 2.09268 2.09916 2.09157 2.09242 2.09915 2.09159 2.09241 2.09573 2.09216 2.09528 2.09572 2.09217 2.09528 2.08929 2.09746 2.09640 2.08931 2.09745 2.09639 -2.61547 0.03514 0.03539 2.68600 0.36824 -2.78302 -0.85356 2.27837 2.78110 -0.37016 0.36747 -2.78376 -0.85445 2.27750 2.78040 -0.37083 3.12244 -0.05749 -0.00953 3.09373 -3.11787 0.02221 0.01422 -3.12889 3.12249 -0.05741 -0.00951 3.09377 -3.11793 0.02216 0.01419 -3.12890 -0.00171 3.13199 -3.10423 0.02947 -0.00170 3.13197 -3.10425 0.02943 -0.00767 3.14027 3.13544 0.00020 -0.00766 3.14029 3.13545 0.00020 0.00835 3.13996 -3.12534 0.00627 0.00833 3.13993 -3.12534 0.00626 -0.00367 -3.13529 3.13156 -0.00005 -0.00366 -3.13527 3.13157 -0.00004</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">0.000131 0.000026 0.008888 0.001899</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">-2.460033e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 3 4 16 5 17 6 8 7 9 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.5118 1.5112 1.5189 1.4928 1.0997 1.4931 1.0998 1.4189 1.4185 1.4188 1.4185 1.411 1.096 1.4111 1.0959 1.4123 1.0973 1.4124 1.0973 1.4155 1.0958 1.4154 1.0958 1.4143 1.0958 1.4143 1.0958 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">4 16 4 16 16 5 17 5 17 17 6 8 8 7 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">117.3235 113.1423 122.4109 115.5973 116.1127 117.3212 113.1774 122.3679 115.625 116.093 120.9806 119.7181 119.299 120.9622 119.7206 119.3149 120.2335 118.8978 120.8315 120.2259 118.8854 120.8524 120.4024 119.6947 119.9028 120.3925 119.7027 119.9047 120.2755 119.8349 119.888 120.2737 119.8364 119.8883 120.0774 119.8662 120.0554 120.0779 119.8687 120.0524 119.7068 120.1731 120.1177 119.71 120.173 120.1146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 16 16 1 1 3 3 16 16 1 1 2 2 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 17 5 17 6 8 6 8 6 8 7 9 7 9 7 9 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-149.8551 1.9765 2.0585 153.8901 21.3099 -159.2406 -48.6732 130.7764 159.5469 -21.0035 20.8324 -159.7249 -49.189 130.2537 159.1011 -21.4562 178.9077 -3.291 -0.5441 177.2572 -178.6378 1.2708 0.8211 -179.2703 178.9054 -3.2663 -0.5395 177.2887 -178.6367 1.274 0.8152 -179.2741 -0.0989 179.4412 -177.8571 1.683 -0.098 179.44 -177.8829 1.655 -0.4545 179.9155 179.6371 0.007 -0.4528 179.9151 179.6366 0.0046 0.4708 179.9015 -179.0691 0.3617 0.4655 179.8993 -179.0722 0.3616 -0.1946 -179.6256 179.4348 0.0038 -0.1905 -179.6247 179.4409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0040"
                                 y3="-1.6580"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.4920"
                                 y3="-0.4379"
                                 z3="-0.5617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.4943"
                                 y3="-0.4381"
                                 z3="0.5629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.9193"
                                 y3="-0.1025"
                                 z3="-0.2953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9114"
                                 y3="-0.1051"
                                 z3="0.2975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.8234"
                                 y3="-1.1122"
                                 z3="0.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.8252"
                                 y3="-1.1125"
                                 z3="-0.0349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3517"
                                 y3="1.2212"
                                 z3="-0.3771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.3539" y3="1.2210" z3="0.3773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.1596"
                                 y3="-0.7982"
                                 z3="0.2830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.1612"
                                 y3="-0.7985"
                                 z3="-0.2840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6878"
                                 y3="1.5353"
                                 z3="-0.1286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.6899"
                                 y3="1.5350"
                                 z3="0.1280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.5918"
                                 y3="0.5255"
                                 z3="0.2016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.5937"
                                 y3="0.5252"
                                 z3="-0.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.1232"
                                 y3="-0.1954"
                                 z3="-1.5547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.1236"
                                 y3="-0.1959"
                                 z3="1.5552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.5112"
                                 y3="-2.1511"
                                 z3="0.0977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5141"
                                 y3="-2.1520"
                                 z3="-0.0985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6549"
                                 y3="2.0152"
                                 z3="-0.6332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.6587"
                                 y3="2.0166"
                                 z3="0.6338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.8641"
                                 y3="-1.5845"
                                 z3="0.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.8655"
                                 y3="-1.5848"
                                 z3="-0.5399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.0245"
                                 y3="2.5659"
                                 z3="-0.1920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.0266"
                                 y3="2.5655"
                                 z3="0.1914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.6323"
                                 y3="0.7699"
                                 z3="0.3946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.6341"
                                 y3="0.7695"
                                 z3="-0.3962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.428696 0.000000 1.433333 1.495832 0.000000 2.484868 1.490184 2.583525 0.000000 2.483819 2.573968 1.479695 3.876297 0.000000 2.871966 2.499160 3.426447 1.394916 4.847850 0.000000 2.881509 3.425846 2.499055 4.857797 1.400134 5.649029 0.000000 3.734025 2.499035 3.425871 1.394935 4.515327 2.415954 5.688897 0.000000 3.740514 3.425320 2.499034 4.523746 1.400256 5.689080 2.416041 4.765689 0.000000 4.253107 3.780823 4.676195 2.416066 6.110453 1.394876 6.999091 2.789661 6.819952 0.000000 4.262361 4.675406 3.780646 6.120214 2.424984 6.998901 1.394827 6.819510 2.789629 8.340096 0.000000 4.876867 3.780771 4.675729 2.416148 5.850087 2.789823 7.031273 1.394838 6.070985 2.416036 8.190090 0.000000 4.884341 4.675073 3.780757 5.858644 2.425226 7.031319 2.789892 6.070793 1.394863 8.190391 2.416007 7.382161 0.000000 5.084941 4.280085 5.189169 2.789901 6.534406 2.416021 7.599399 2.415976 6.982646 1.394849 8.865878 1.394971 8.343324 0.000000 5.093707 5.188531 4.280072 6.543834 2.800377 7.599392 2.416149 6.982367 2.416014 8.866085 1.394942 8.343202 1.394936 9.194389 0.000000 2.137146 1.086678 2.219108 2.195608 2.752889 3.264628 3.441501 2.891316 3.445989 4.475828 4.509378 4.211349 4.512815 4.855170 4.959494 0.000000 2.139106 2.217835 1.086618 2.757991 2.187757 3.440397 3.266070 3.445151 2.892973 4.508554 4.477499 4.512096 4.213242 4.958593 4.857123 3.119678 0.000000 2.557135 2.728925 3.490532 2.168307 4.877031 1.086624 5.438147 3.409294 5.926081 2.140537 6.818808 3.876228 7.214007 3.391737 7.598182 3.501104 3.590165 0.000000 2.567951 3.491322 2.730292 4.888171 2.170222 5.439470 1.086917 5.927234 3.410158 6.820307 2.139932 7.215307 3.876568 7.599532 3.391603 3.592235 3.503647 5.029129 0.000000 4.076462 2.715722 3.473960 2.160726 4.252102 3.404719 5.496523 1.086993 4.209791 3.876618 6.470384 2.148862 5.420047 3.397275 6.438208 2.842889 3.583451 4.315729 5.918785 0.000000 4.082919 3.475529 2.717794 4.260974 2.162999 5.498866 3.405752 4.211637 1.087233 6.472926 3.876809 5.421989 2.147917 6.440414 3.396773 3.585756 2.846167 5.919898 4.318009 3.547568 0.000000 4.890482 4.651876 5.479716 3.400450 6.939309 2.154330 7.725068 3.875831 7.745726 1.086170 9.096703 3.400234 9.114304 2.153976 9.718526 5.365294 5.276310 2.459939 7.427342 4.962783 7.451440 0.000000 4.899776 5.478929 4.651718 6.949140 3.408439 7.724811 2.154279 7.745200 3.875810 9.096611 1.086182 9.113898 3.400188 9.718215 2.154007 5.277062 5.366945 7.425829 2.458787 7.448780 4.962985 9.789159 0.000000 5.834572 4.651672 5.478453 3.400426 6.527539 3.875881 7.776484 2.154238 6.543458 3.400154 8.850612 1.086058 7.789552 2.154062 8.856520 4.970098 5.280813 4.962267 8.063536 2.472434 5.769093 4.296986 9.817405 0.000000 5.841293 5.477711 4.651534 6.535199 3.408436 7.776409 3.875856 6.543168 2.154104 8.850804 3.400091 7.789460 1.085963 8.856553 2.153988 5.281314 4.971789 8.062129 4.962510 5.767342 2.470619 9.817708 4.296923 8.060224 0.000000 6.142390 5.366188 6.246825 3.876005 7.594897 3.400257 8.675091 3.400225 7.998949 2.154121 9.941480 2.154218 9.357343 1.086103 10.246346 5.922986 5.950643 4.285050 8.668592 4.292651 7.400686 2.480722 10.799153 2.480874 9.826486 0.000000 6.151188 6.246143 5.366164 7.604237 3.886469 8.675009 3.400350 7.998587 3.400274 9.941607 2.154216 9.357130 2.154226 10.246264 1.086092 5.951442 5.924995 8.667165 4.284646 7.398477 4.291849 10.799389 2.480751 9.826358 2.480916 11.294119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 y3="-0.228753"
                                 z3="1.563311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.190432"
                                 y3="-1.494185"
                                 z3="1.322354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.193114"
                                 y3="-1.498779"
                                 z3="-1.32307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.035762"
                                 y3="1.300645"
                                 z3="-1.995236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.034251"
                                 y3="1.296204"
                                 z3="1.99401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.597743"
                                 y3="-0.876945"
                                 z3="1.727789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.601199"
                                 y3="-0.881125"
                                 z3="-1.725868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.435331"
                                 y3="1.906448"
                                 z3="-1.607525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.434121"
                                 y3="1.902763"
                                 z3="1.60879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.721942"
                                 y3="0.823971"
                                 z3="0.259992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.723136"
                                 y3="0.820337"
                                 z3="-0.257006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.511844 0.000000 1.511178 1.518869 0.000000 2.566328 1.492809 2.639320 0.000000 2.566008 2.639065 1.493139 3.956229 0.000000 2.957887 2.534213 3.207626 1.418868 4.685868 0.000000 2.955730 3.210027 2.534196 4.688192 1.418779 5.550052 0.000000 3.842964 2.517980 3.779702 1.418529 4.881903 2.448534 5.524429 0.000000 3.843827 3.776621 2.518260 4.878943 1.418483 5.519314 2.448616 5.693888 0.000000 4.358238 3.826360 4.559684 2.453613 6.018958 1.410993 6.922663 2.823604 6.743655 0.000000 4.356652 4.561046 3.826458 6.020481 2.453500 6.922061 1.411060 6.748050 2.823703 8.280019 0.000000 5.003639 3.818145 4.979494 2.456565 6.173312 2.827743 6.903646 1.412343 6.886583 2.447033 8.136313 0.000000 5.004119 4.976795 3.818383 6.170641 2.456418 6.898897 2.827790 6.886744 1.412360 8.132109 2.447073 8.121151 0.000000 5.214520 4.331645 5.299484 2.839049 6.659882 2.451172 7.511463 2.448916 7.348233 1.415460 8.819287 1.414320 8.680871 0.000000 5.213958 5.298604 4.331783 6.659151 2.838855 7.508665 2.451184 7.350384 2.448960 8.817056 1.415433 8.682887 1.414347 9.344198 0.000000 2.191336 1.099731 2.227038 2.209757 2.806602 3.469124 2.969546 2.721050 3.988254 4.647737 4.202841 4.122871 4.974655 4.913001 5.065003 0.000000 2.191206 2.227397 1.099774 2.807772 2.209857 2.965766 3.468062 3.993786 2.722348 4.200995 4.647047 4.979848 4.123801 5.067182 4.913062 3.135638 0.000000 2.574782 2.736469 2.993943 2.171918 4.471390 1.095957 5.335137 3.435966 5.318599 2.185662 6.709912 3.923125 6.699165 3.448952 7.301265 3.779468 2.639731 0.000000 2.570886 2.998830 2.735964 4.475721 2.171681 5.337111 1.095930 5.325332 3.435893 6.712302 2.185921 6.705391 3.923154 7.305667 3.449082 2.648986 3.777344 5.119938 0.000000 4.174434 2.723973 4.010012 2.181393 4.831849 3.443133 5.298453 1.097305 5.630151 3.920889 6.396528 2.178073 6.672284 3.442426 7.011491 2.487407 4.429706 4.340668 5.115855 0.000000 4.176218 4.005404 2.724314 4.826985 2.181428 5.291386 3.443201 5.628121 1.097294 6.390120 3.920978 6.670078 2.178101 7.007293 3.442472 4.422117 2.489919 5.107381 4.340529 5.699045 0.000000 4.991213 4.706895 5.256734 3.445147 6.735657 2.174909 7.680029 3.919371 7.410339 1.095830 9.044963 3.440066 8.818826 2.179500 9.555055 5.603047 4.758618 2.518037 7.470619 5.016628 6.984038 0.000000 4.989091 5.259274 4.706963 6.738401 3.445062 7.680720 2.174988 7.415907 3.919474 9.046245 1.095833 8.824265 3.440103 9.558560 2.179481 4.762739 5.601998 7.469522 2.518456 6.991562 5.016720 9.825900 0.000000 5.968904 4.692962 5.891606 3.447509 6.975748 3.923489 7.646487 2.176402 7.635715 3.441343 8.806776 1.095759 8.796100 2.180215 9.329970 4.816413 5.941929 5.018771 7.457396 2.505044 7.429598 4.347180 9.457454 0.000000 5.969924 5.887968 4.693280 6.971900 3.447414 7.640588 3.923541 7.634509 2.176447 8.801254 3.441351 8.794683 1.095763 9.326534 2.180211 5.935178 4.817872 7.450235 5.018806 7.430407 2.505132 9.450688 4.347171 9.434610 0.000000 6.281021 5.427338 6.367908 3.934750 7.729788 3.443819 8.604034 3.442079 8.365049 2.182458 9.905891 2.180837 9.699157 1.095703 10.402978 5.989957 6.071327 4.355918 8.399367 4.347550 7.961680 2.512243 10.649800 2.512916 10.301877 0.000000 6.280465 6.366979 5.427480 7.728966 3.934561 8.601186 3.443849 8.367056 3.442104 9.903548 2.182437 9.701058 2.180832 10.402853 1.095708 6.069066 5.990030 8.394995 4.356128 7.965717 4.347574 10.646160 2.512224 10.305240 2.512847 11.456749 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8640701 0.2511542 0.2485736</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 5895 LenP2D= 19905.</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= 174 RedAO= T EigKep= 1.05D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">-614.826805212053</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.903370134865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076564922812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.013314802146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109944667281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.019109346417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005794544272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030137172618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011027826200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030370970526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233797908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030382996410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012025884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030387375655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004379245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030355325120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032050535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030355469143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030355474234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030355538706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030355541614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030355541676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.030355541678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-615.030355542</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.128144343159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.160470481782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.067760108412e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699393.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111868 IEndB=      111868 NGot=  4160749568 MDV=  4044729776</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729776 LenY=  4044699059</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=  15225 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">5.83155174e-04 7.17324558e-01 -1.35083267e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001144846 -0.062744781 0.000718601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020814470 0.029012408 -0.009073774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014385257 0.026796311 0.009406277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013143568 -0.006254755 -0.004126344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532723 -0.003926782 0.001838934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003332137 -0.013330085 0.001862870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298474 -0.011782393 -0.000945187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002782069 0.010700256 -0.003148352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537424 0.007654006 0.003356481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007349982 -0.005981354 0.002570400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006828544 -0.005371625 -0.002386778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002319423 0.010896567 -0.001089115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001915652 0.009993106 0.001108996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013376986 0.002501187 0.002652525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013397813 0.002406751 -0.002705579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004964437 0.001107820 -0.007658102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005054021 0.001013130 0.007593329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006177131 -0.003770575 0.000046254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006017583 -0.003804368 -0.000043911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005263132 0.004123691 -0.001801451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005210042 0.004212127 0.001794267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004164322 -0.004807571 0.001419040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004065470 -0.004847044 -0.001406092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001976213 0.006381418 -0.000310364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888253 0.006438362 0.000332041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006494032 0.001691538 0.001207913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006521661 0.001692654 -0.001212878</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062744781</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010274174</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">-615.046263161436</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046288026579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024865143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046287798433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046288196842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046288226489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046288230845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046288230990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046288231039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-615.046288231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.118411693471e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.130345418358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.053292882844e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699393.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111868 IEndB=      111868 NGot=  4160749568 MDV=  4044729776</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729776 LenY=  4044699059</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=  15225 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="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.778272 -9.962486 -9.962372 -9.922177 -9.922123 -9.912346 -9.912303 -9.911542 -9.911507 -9.910631 -9.910578 -9.910334 -9.910280 -9.907651 -9.907557 -0.967854 -0.782314 -0.780763 -0.697602 -0.697128 -0.679038 -0.678358 -0.614809 -0.590623 -0.554541 -0.549178 -0.531225 -0.518955 -0.477312 -0.468563 -0.432941 -0.426765 -0.410278 -0.406736 -0.390985 -0.390527 -0.377287 -0.377237 -0.356917 -0.345761 -0.341019 -0.328877 -0.313505 -0.308378 -0.303305 -0.302274 -0.292162 -0.238514 -0.231394 -0.230645 -0.218560 -0.211191 -0.059198 -0.042401 -0.041881 -0.038608 0.041922 0.050054 0.088389 0.095225 0.100942 0.104926 0.108575 0.117635 0.128590 0.129519 0.138937 0.139315 0.153457 0.154231 0.170641 0.173958 0.176318 0.199775 0.208298 0.219568 0.224837 0.235087 0.239505 0.261901 0.266114 0.270461 0.275074 0.282193 0.297725 0.312992 0.317623 0.324257 0.332914 0.336050 0.340287 0.343599 0.347096 0.364246 0.365553 0.373336 0.377903 0.383451 0.384316 0.387666 0.389899 0.398567 0.402138 0.404235 0.408301 0.419348 0.426760 0.436414 0.436935 0.444667 0.466986 0.478305 0.488608 0.496659 0.500426 0.531128 0.553572 0.561044 0.602510 0.606618 0.620509 0.626430 0.635170 0.635925 0.659469 0.659807 0.696065 0.713681 0.720616 0.724096 0.795160 0.807889 0.842104 0.904012 0.907577 0.914759 0.919965 0.930581 0.956647 0.967779 0.983875 1.004030 1.030019 1.046293 1.052347 1.092423 1.132829 1.134610 1.150891 1.172494 1.233573 1.257698 1.286441 1.312533 1.341419 1.400889 1.476041 1.484793 1.664707 22.265670 22.359733 22.495086 22.526698 22.548842 22.551038 22.603225 22.618882 22.665759 22.677257 22.682385 22.685571 22.771388 22.771760 41.507776</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">29.117943 15.956370 15.955401 15.954616 15.954623 15.954920 15.954949 15.955947 15.955987 15.955846 15.955926 15.956215 15.956220 15.954653 15.954662 2.295782 1.491324 1.520629 1.708383 1.598658 1.604692 1.617474 1.878127 1.551958 1.398823 1.475033 1.598247 1.432474 1.024208 1.113489 1.325896 1.448962 1.331511 1.409356 1.387308 1.296151 1.191244 1.190973 1.293630 1.663682 1.176433 1.098140 1.457977 1.450920 1.352297 1.450289 1.437219 1.447045 1.164012 1.134568 2.039523 1.369869 1.485127 1.372753 1.379063 1.588774 2.169404 1.951194 1.143072 1.239164 1.548924 1.313087 1.702624 1.313181 1.144159 1.127440 1.230468 1.179334 1.275100 1.408655 1.280035 1.395259 1.391553 1.772995 0.892500 0.972343 1.140092 1.291360 1.247049 1.199910 1.479531 1.271099 1.291654 1.472553 1.344804 1.608827 1.482953 1.602806 1.344842 1.407391 2.188366 1.511493 1.686735 1.621888 1.759429 1.786688 1.755123 1.739874 1.943054 1.583255 1.462719 1.664276 1.960875 1.883587 1.848227 1.722091 2.150911 1.974579 1.655610 2.270192 1.961610 1.810853 1.831182 1.795909 2.033343 1.568552 1.969817 2.399378 2.128981 2.193599 3.312896 3.247643 1.793597 2.080114 1.856699 1.969308 2.323439 2.839592 2.600969 2.259302 2.537898 2.311888 2.743420 2.934108 2.931973 2.784241 2.957632 2.929684 2.970473 2.952960 2.964481 2.953493 3.066174 3.024083 3.006151 2.802870 2.875807 2.585149 2.547189 2.560123 2.666071 2.660114 2.778432 2.690951 2.913836 2.827422 2.920651 2.899605 5.154994 57.412352 57.406663 57.415867 57.408308 57.406052 57.405808 57.404735 57.397769 57.395278 57.386681 57.391207 57.395738 57.381059 57.380248 105.846075</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.118411693471D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1465S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 20:02:22 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.261085 -0.240352 -0.243198 0.412670 0.413943 -0.405744 -0.405233 -0.408258 -0.407304 -0.221652 -0.220757 -0.230565 -0.229626 -0.242812 -0.242590 0.255150 0.256065 0.270896 0.269543 0.241992 0.240756 0.233275 0.233184 0.231858 0.231877 0.233979 0.233987</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="47">-9.91235 -9.91230 -9.91154 -9.91151 -9.91063 -9.91058 -9.91033 -9.91028 -9.90765 -9.90756 -0.96785 -0.78231 -0.78076 -0.69760 -0.69713 -0.67904 -0.67836 -0.61481 -0.59062 -0.55454 -0.54918 -0.53123 -0.51896 -0.47731 -0.46856 -0.43294 -0.42677 -0.41028 -0.40674 -0.39099 -0.39053 -0.37729 -0.37724 -0.35692 -0.34576 -0.34102 -0.32888 -0.31351 -0.30838 -0.30331 -0.30227 -0.29216 -0.23851 -0.23139 -0.23064 -0.21856 -0.21119</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.05920 -0.04240 -0.04188 -0.03861 0.04192 0.05005 0.08839 0.09522 0.10094 0.10493 0.10857 0.11764 0.12859 0.12952 0.13894 0.13932 0.15346 0.15423 0.17064 0.17396 0.17632 0.19977 0.20830 0.21957 0.22484 0.23509 0.23951 0.26190 0.26611 0.27046 0.27507 0.28219 0.29773 0.31299 0.31762 0.32426 0.33291 0.33605 0.34029 0.34360 0.34710 0.36425 0.36555 0.37334 0.37790 0.38345 0.38432 0.38767 0.38990 0.39857 0.40214 0.40424 0.40830 0.41935 0.42676 0.43641 0.43693 0.44467 0.46699 0.47831 0.48861 0.49666 0.50043 0.53113 0.55357 0.56104 0.60251 0.60662 0.62051 0.62643 0.63517 0.63592 0.65947 0.65981 0.69606 0.71368 0.72062 0.72410 0.79516 0.80789 0.84210 0.90401 0.90758 0.91476 0.91997 0.93058 0.95665 0.96778 0.98388 1.00403 1.03002 1.04629 1.05235 1.09242 1.13283 1.13461 1.15089 1.17249 1.23357 1.25770 1.28644 1.31253 1.34142 1.40089 1.47604 1.48479 1.66471 22.26567 22.35973 22.49509 22.52670 22.54884 22.55104 22.60322 22.61888 22.66576 22.67726 22.68239 22.68557 22.77139 22.77176 41.50778</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-18.77827 -9.96249 -9.96237 -9.92218 -9.92212 -9.91235 -9.91230 -9.91154 -9.91151 -9.91063 -9.91058 -9.91033 -9.91028 -9.90765 -9.90756 -0.96785 -0.78231 -0.78076 -0.69760 -0.69713 -0.67904 -0.67836 -0.61481 -0.59062 -0.55454 -0.54918 -0.53123 -0.51896 -0.47731 -0.46856 -0.43294 -0.42677 -0.41028 -0.40674 -0.39099 -0.39053 -0.37729 -0.37724 -0.35692 -0.34576 -0.34102 -0.32888 -0.31351 -0.30838 -0.30331 -0.30227 -0.29216 -0.23851 -0.23139 -0.23064 -0.21856 -0.21119 -0.05920 -0.04240 -0.04188 -0.03861 0.04192 0.05005 0.08839 0.09522 0.10094 0.10493 0.10857 0.11764 0.12859 0.12952 0.13894 0.13932 0.15346 0.15423 0.17064 0.17396 0.17632 0.19977 0.20830 0.21957 0.22484 0.23509 0.23951 0.26190 0.26611 0.27046 0.27507 0.28219 0.29773 0.31299 0.31762 0.32426 0.33291 0.33605 0.34029 0.34360 0.34710 0.36425 0.36555 0.37334 0.37790 0.38345 0.38432 0.38767 0.38990 0.39857 0.40214 0.40424 0.40830 0.41935 0.42676 0.43641 0.43693 0.44467 0.46699 0.47831 0.48861 0.49666 0.50043 0.53113 0.55357 0.56104 0.60251 0.60662 0.62051 0.62643 0.63517 0.63592 0.65947 0.65981 0.69606 0.71368 0.72062 0.72410 0.79516 0.80789 0.84210 0.90401 0.90758 0.91476 0.91997 0.93058 0.95665 0.96778 0.98388 1.00403 1.03002 1.04629 1.05235 1.09242 1.13283 1.13461 1.15089 1.17249 1.23357 1.25770 1.28644 1.31253 1.34142 1.40089 1.47604 1.48479 1.66471 22.26567 22.35973 22.49509 22.52670 22.54884 22.55104 22.60322 22.61888 22.66576 22.67726 22.68239 22.68557 22.77139 22.77176 41.50778</array>
                        <matrix cols="174"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.13274 0.85891 0.97608 0.97605 1.20916 0.93198 1.16284 0.40763 0.28694 0.35949 1.17441 0.81387 0.75567 0.63673 0.91100 0.73375 0.92483 0.06611 0.09787 0.15990 1.17441 0.81387 0.75563 0.63655 0.91088 0.73446 0.92435 0.06620 0.09751 0.15947 1.17438 0.81396 0.75828 0.39420 0.88649 0.84476 0.86611 -0.15085 0.00545 -0.07475 1.17438 0.81396 0.75821 0.39470 0.88645 0.84473 0.86607 -0.15079 0.00589 -0.07350 1.17438 0.81404 0.75118 0.56906 0.91060 0.84878 0.85501 0.04929 0.20955 0.18824 1.17438 0.81404 0.75117 0.56897 0.91056 0.84882 0.85499 0.04889 0.20985 0.18841 1.17439 0.81406 0.75164 0.55100 0.91019 0.83376 0.86728 0.11162 0.18039 0.21172 1.17439 0.81406 0.75161 0.55100 0.91022 0.83382 0.86723 0.11143 0.18017 0.21183 1.17442 0.81413 0.75527 0.52647 0.90884 0.83142 0.86319 0.03951 0.14386 0.17617 1.17442 0.81413 0.75528 0.52639 0.90890 0.83143 0.86306 0.03966 0.14372 0.17614 1.17442 0.81415 0.75531 0.52609 0.90381 0.83890 0.86087 0.03255 0.19573 0.12801 1.17442 0.81415 0.75531 0.52604 0.90380 0.83895 0.86078 0.03237 0.19571 0.12828 1.17443 0.81417 0.75617 0.52951 0.92411 0.82729 0.84899 0.15467 0.12501 0.08365 1.17443 0.81417 0.75616 0.52952 0.92415 0.82737 0.84890 0.15459 0.12493 0.08376 0.51532 0.24369 0.51532 0.24373 0.51234 0.22545 0.51227 0.22523 0.51555 0.25165 0.51556 0.25161 0.51585 0.25687 0.51585 0.25688 0.51596 0.25661 0.51597 0.25663 0.51573 0.25432 0.51574 0.25435</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.301840 -0.274134 -0.273333 0.481964 0.479888 -0.370120 -0.370074 -0.406047 -0.405767 -0.233285 -0.233140 -0.229834 -0.229812 -0.238001 -0.237975 0.240986 0.240954 0.262210 0.262494 0.232796 0.232833 0.227278 0.227271 0.227430 0.227403 0.229943 0.229911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.13377256e-03 8.68042590e-01 3.07302969e-03</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">-0.0029 2.2063 0.0078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2064</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.0646 -92.0858 -81.4230</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0112 -2.7417 -0.0306</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4598 -9.5613 1.1015 -0.0112 -2.7417 -0.0306</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1607 5.7778 0.0998 -0.0392 23.2181 0.0371 -0.0617 0.4735 0.0473 28.1551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4591.6844 -499.7574 -444.9841 1.2619 -166.8446 1.5494 -0.1864 -55.9041 -0.1461 -931.8649 -916.6423 -133.4394 0.0711 3.5935 0.5202</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">-615.0462882</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.566E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.347E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2896882,-7.108617,0.8189288,-0.0083538,-2.0383606,-0.022718</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0011338 0.8680426 0.003073</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="-0.0002709"
                        y3="-1.75338367"
                        z3="-0.0063722">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000039526 -0.000174867 -0.000015763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000108305 0.000023341 -0.000018308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035535 0.000174700 0.000029942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000035958 0.000069340 -0.000028841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000110815 0.000013444 0.000053357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000070178 0.000017410 -0.000050757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019739 0.000053996 0.000027760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015063 -0.000043605 0.000072711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040925 -0.000040399 -0.000062245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011391 -0.000050973 0.000033312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029069 -0.000060083 -0.000032776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023948 -0.000007146 0.000006765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012949 -0.000008256 -0.000003755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017852 0.000025456 -0.000027099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011918 0.000030099 0.000029862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017594 -0.000005118 0.000018087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009050 -0.000006396 -0.000033606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000063223 -0.000003602 0.000022369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000060109 -0.000011698 -0.000024083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007429 -0.000001410 0.000013725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002823 -0.000001134 -0.000009956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005526 0.000014188 -0.000006166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008141 0.000014494 0.000004861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004073 -0.000014879 0.000013334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000534 -0.000014973 -0.000011819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009536 0.000004554 0.000003923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010241 0.000003517 -0.000004834</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.50951987"
                        y3="-0.44378223"
                        z3="-0.56429751"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.51009409"
                        y3="-0.4492523"
                        z3="0.56145515"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.94843026"
                        y3="-0.11628902"
                        z3="-0.33899144"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.94946243"
                        y3="-0.12107766"
                        z3="0.3378844"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.68178671"
                        y3="-0.73027956"
                        z3="0.70905005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.68398058"
                        y3="-0.73500863"
                        z3="-0.7092575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.59337394"
                        y3="0.83078089"
                        z3="-1.17525162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59294004"
                        y3="0.82638863"
                        z3="1.17474663"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.03493259"
                        y3="-0.39198269"
                        z3="0.92224571"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.03730685"
                        y3="-0.39625463"
                        z3="-0.92102276"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.94621129"
                        y3="1.17273503"
                        z3="-0.95705183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.94592312"
                        y3="1.16874102"
                        z3="0.95796691"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.67062732"
                        y3="0.56371131"
                        z3="0.0939534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.67171676"
                        y3="0.55973744"
                        z3="-0.09213572"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.11213293"
                        y3="-0.21626595"
                        z3="-1.56416187"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.11365134"
                        y3="-0.22875272"
                        z3="1.56331138"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.19043208"
                        y3="-1.49418471"
                        z3="1.32235386"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.19311364"
                        y3="-1.49877947"
                        z3="-1.3230704"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.03576228"
                        y3="1.30064497"
                        z3="-1.99523638"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.03425055"
                        y3="1.29620448"
                        z3="1.99401012"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.59774304"
                        y3="-0.87694522"
                        z3="1.72778883"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.60119923"
                        y3="-0.88112495"
                        z3="-1.72586825"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.43533052"
                        y3="1.90644809"
                        z3="-1.60752498"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.434121"
                        y3="1.90276332"
                        z3="1.60879017"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.72194177"
                        y3="0.82397116"
                        z3="0.25999199"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.72313586"
                        y3="0.82033708"
                        z3="-0.25700614"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12O)]</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="-0.00027"
                        y3="-1.75338"
                        z3="-0.00637"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.50952"
                        y3="-0.44378"
                        z3="-0.5643"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.51009"
                        y3="-0.44925"
                        z3="0.56146"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.94843"
                        y3="-0.11629"
                        z3="-0.33899"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.94946"
                        y3="-0.12108"
                        z3="0.33788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.68179"
                        y3="-0.73028"
                        z3="0.70905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.68398"
                        y3="-0.73501"
                        z3="-0.70926"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.59337"
                        y3="0.83078"
                        z3="-1.17525"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59294"
                        y3="0.82639"
                        z3="1.17475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.03493"
                        y3="-0.39198"
                        z3="0.92225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.03731"
                        y3="-0.39626"
                        z3="-0.92102"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.94621"
                        y3="1.17274"
                        z3="-0.95705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.94592"
                        y3="1.16874"
                        z3="0.95797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.67063"
                        y3="0.56371"
                        z3="0.09395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.67172"
                        y3="0.55974"
                        z3="-0.09214"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.11213"
                        y3="-0.21627"
                        z3="-1.56416"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.11365"
                        y3="-0.22875"
                        z3="1.56331"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.19043"
                        y3="-1.49419"
                        z3="1.32235"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.19311"
                        y3="-1.49878"
                        z3="-1.32307"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.03576"
                        y3="1.30065"
                        z3="-1.99524"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.03425"
                        y3="1.2962"
                        z3="1.99401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.59774"
                        y3="-0.87695"
                        z3="1.72779"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6012"
                        y3="-0.88113"
                        z3="-1.72587"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.43533"
                        y3="1.90645"
                        z3="-1.60753"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43412"
                        y3="1.90276"
                        z3="1.60879"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.72194"
                        y3="0.82397"
                        z3="0.25999"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.72314"
                        y3="0.82034"
                        z3="-0.25701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/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-24048.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=000028649-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000028649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000172 0.000046 0.019367 0.008038</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.074809e-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">850.1650407754</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-0.000271"
                                 y3="-1.753384"
                                 z3="-0.006372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.50952"
                                 y3="-0.443782"
                                 z3="-0.564298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.510094"
                                 y3="-0.449252"
                                 z3="0.561455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.94843"
                                 y3="-0.116289"
                                 z3="-0.338991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.949462"
                                 y3="-0.121078"
                                 z3="0.337884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.681787"
                                 y3="-0.73028"
                                 z3="0.70905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.683981"
                                 y3="-0.735009"
                                 z3="-0.709257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.593374"
                                 y3="0.830781"
                                 z3="-1.175252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.59294"
                                 y3="0.826389"
                                 z3="1.174747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.034933"
                                 y3="-0.391983"
                                 z3="0.922246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.037307"
                                 y3="-0.396255"
                                 z3="-0.921023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.946211"
                                 y3="1.172735"
                                 z3="-0.957052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.945923"
                                 y3="1.168741"
                                 z3="0.957967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.670627"
                                 y3="0.563711"
                                 z3="0.093953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.671717"
                                 y3="0.559737"
                                 z3="-0.092136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.112133"
                                 y3="-0.216266"
                                 z3="-1.564162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.113651"
                                 y3="-0.228753"
                                 z3="1.563311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.190432"
                                 y3="-1.494185"
                                 z3="1.322354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.193114"
                                 y3="-1.498779"
                                 z3="-1.32307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.035762"
                                 y3="1.300645"
                                 z3="-1.995236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.034251"
                                 y3="1.296204"
                                 z3="1.99401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.597743"
                                 y3="-0.876945"
                                 z3="1.727789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.601199"
                                 y3="-0.881125"
                                 z3="-1.725868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.435331"
                                 y3="1.906448"
                                 z3="-1.607525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.434121"
                                 y3="1.902763"
                                 z3="1.60879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.721942"
                                 y3="0.823971"
                                 z3="0.259992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.723136"
                                 y3="0.820337"
                                 z3="-0.257006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.511844 0.000000 1.511178 1.518869 0.000000 2.566328 1.492808 2.639320 0.000000 2.566007 2.639065 1.493138 3.956229 0.000000 2.957888 2.534214 3.207626 1.418868 4.685868 0.000000 2.955731 3.210027 2.534196 4.688192 1.418779 5.550053 0.000000 3.842964 2.517980 3.779702 1.418530 4.881903 2.448535 5.524430 0.000000 3.843828 3.776621 2.518260 4.878943 1.418484 5.519315 2.448617 5.693889 0.000000 4.358238 3.826360 4.559684 2.453614 6.018958 1.410993 6.922664 2.823604 6.743655 0.000000 4.356653 4.561047 3.826458 6.020481 2.453501 6.922061 1.411060 6.748050 2.823704 8.280019 0.000000 5.003639 3.818145 4.979494 2.456565 6.173311 2.827743 6.903647 1.412343 6.886582 2.447034 8.136313 0.000000 5.004119 4.976796 3.818382 6.170640 2.456419 6.898897 2.827790 6.886744 1.412360 8.132109 2.447073 8.121151 0.000000 5.214520 4.331645 5.299483 2.839049 6.659881 2.451171 7.511463 2.448916 7.348233 1.415460 8.819287 1.414320 8.680871 0.000000 5.213958 5.298604 4.331783 6.659151 2.838855 7.508666 2.451183 7.350385 2.448961 8.817057 1.415433 8.682887 1.414348 9.344198 0.000000 2.191336 1.099731 2.227038 2.209757 2.806602 3.469125 2.969547 2.721050 3.988254 4.647737 4.202841 4.122870 4.974656 4.913001 5.065004 0.000000 2.191206 2.227397 1.099774 2.807771 2.209857 2.965765 3.468062 3.993786 2.722348 4.200995 4.647047 4.979847 4.123802 5.067181 4.913063 3.135637 0.000000 2.574782 2.736470 2.993943 2.171918 4.471390 1.095957 5.335138 3.435966 5.318599 2.185662 6.709912 3.923126 6.699165 3.448952 7.301265 3.779468 2.639730 0.000000 2.570886 2.998830 2.735964 4.475721 2.171680 5.337112 1.095929 5.325333 3.435892 6.712303 2.185921 6.705391 3.923153 7.305666 3.449081 2.648986 3.777344 5.119938 0.000000 4.174434 2.723972 4.010011 2.181393 4.831848 3.443133 5.298453 1.097304 5.630150 3.920890 6.396528 2.178073 6.672283 3.442426 7.011491 2.487407 4.429706 4.340668 5.115855 0.000000 4.176218 4.005404 2.724314 4.826984 2.181429 5.291387 3.443200 5.628122 1.097293 6.390121 3.920978 6.670078 2.178100 7.007293 3.442472 4.422117 2.489920 5.107381 4.340528 5.699045 0.000000 4.991213 4.706895 5.256734 3.445147 6.735656 2.174909 7.680029 3.919371 7.410339 1.095830 9.044963 3.440066 8.818826 2.179500 9.555055 5.603047 4.758617 2.518037 7.470620 5.016628 6.984039 0.000000 4.989091 5.259274 4.706963 6.738401 3.445062 7.680720 2.174988 7.415907 3.919474 9.046245 1.095832 8.824264 3.440103 9.558559 2.179481 4.762739 5.601997 7.469522 2.518455 6.991561 5.016720 9.825899 0.000000 5.968904 4.692962 5.891606 3.447509 6.975748 3.923490 7.646488 2.176402 7.635716 3.441343 8.806777 1.095759 8.796100 2.180214 9.329971 4.816413 5.941929 5.018771 7.457397 2.505045 7.429599 4.347180 9.457454 0.000000 5.969924 5.887968 4.693280 6.971899 3.447414 7.640589 3.923541 7.634509 2.176447 8.801254 3.441351 8.794683 1.095763 9.326534 2.180211 5.935178 4.817872 7.450235 5.018805 7.430406 2.505132 9.450688 4.347171 9.434610 0.000000 6.281021 5.427338 6.367908 3.934751 7.729788 3.443819 8.604034 3.442079 8.365049 2.182458 9.905892 2.180838 9.699157 1.095704 10.402978 5.989957 6.071327 4.355918 8.399367 4.347550 7.961680 2.512243 10.649800 2.512915 10.301877 0.000000 6.280465 6.366979 5.427480 7.728966 3.934561 8.601186 3.443849 8.367056 3.442104 9.903548 2.182438 9.701058 2.180833 10.402852 1.095708 6.069066 5.990031 8.394995 4.356127 7.965716 4.347573 10.646160 2.512224 10.305241 2.512847 11.456750 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12O</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="0.000359"
                                 y3="1.746187"
                                 z3="-0.013867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.520641"
                                 y3="0.443203"
                                 z3="0.548685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.520932"
                                 y3="0.435493"
                                 z3="-0.55677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.955056"
                                 y3="0.113819"
                                 z3="0.298811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.955403"
                                 y3="0.109231"
                                 z3="-0.301217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.66724"
                                 y3="0.716245"
                                 z3="-0.770331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.669582"
                                 y3="0.734638"
                                 z3="0.753178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.61696"
                                 y3="-0.823449"
                                 z3="1.13286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.614594"
                                 y3="-0.847922"
                                 z3="-1.114496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.016153"
                                 y3="0.376158"
                                 z3="-1.006286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.018254"
                                 y3="0.397702"
                                 z3="0.995355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.965469"
                                 y3="-1.167251"
                                 z3="0.891949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.962822"
                                 y3="-1.188399"
                                 z3="-0.867272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.668658"
                                 y3="-0.569829"
                                 z3="-0.179924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.668216"
                                 y3="-0.567881"
                                 z3="0.189968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.143157"
                                 y3="0.226831"
                                 z3="1.558683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.144133"
                                 y3="0.203856"
                                 z3="-1.563681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.163404"
                                 y3="1.47295"
                                 z3="-1.382434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.167239"
                                 y3="1.505517"
                                 z3="1.348543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.075904"
                                 y3="-1.284258"
                                 z3="1.968916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.071823"
                                 y3="-1.326723"
                                 z3="-1.939238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.56268"
                                 y3="0.852229"
                                 z3="-1.828178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.566521"
                                 y3="0.891392"
                                 z3="1.805615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.467781"
                                 y3="-1.893346"
                                 z3="1.540915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.463244"
                                 y3="-1.929948"
                                 z3="-1.500026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.716675"
                                 y3="-0.831485"
                                 z3="-0.363675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.716014"
                                 y3="-0.827065"
                                 z3="0.378436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8640698 0.2511541 0.2485736</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= 6555 NPrTT= 33762 LenC2= 5895 LenP2D= 19905.</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= 174 RedAO= T EigKep= 1.05D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">-614.863154700447</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.927983662639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064828962192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.021811529701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093827867062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.835161776333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.186649753368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.024829129891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189667353558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046255647799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021426517908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046364885146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109237347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046381044473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016159326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297518376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083526097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297326997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297854798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000527801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297912816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297925621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297926107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297926169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.046297926162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-615.046297926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.118411196793e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.130345312264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.053292853883e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   402653184 MDV=   286633452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633452 LenY=   286602735</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652736 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=118595606.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 4.27D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 7.60D+01 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 3.08D-01 9.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 7.38D-05 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 3.36D-08 1.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 3.50D-12 2.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.16D-15 3.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 394 with 84 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 151.86 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">229.819 0.164 106.722 11.261 0.136 119.045</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">376.705 0.479 216.747 30.029 0.294 241.328</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">PT1160.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 20:07:35 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.77827 -9.96249 -9.96237 -9.92218 -9.92212 -9.91235 -9.91230 -9.91154 -9.91151 -9.91063 -9.91058 -9.91033 -9.91028 -9.90765 -9.90756 -0.96785 -0.78232 -0.78076 -0.69760 -0.69713 -0.67904 -0.67836 -0.61481 -0.59062 -0.55454 -0.54918 -0.53123 -0.51896 -0.47731 -0.46857 -0.43294 -0.42677 -0.41028 -0.40674 -0.39099 -0.39053 -0.37729 -0.37723 -0.35692 -0.34576 -0.34102 -0.32888 -0.31351 -0.30838 -0.30330 -0.30227 -0.29216 -0.23851 -0.23139 -0.23064 -0.21856 -0.21119</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.05920 -0.04240 -0.04188 -0.03861 0.04192 0.05005 0.08839 0.09522 0.10094 0.10492 0.10857 0.11764 0.12859 0.12952 0.13894 0.13932 0.15346 0.15423 0.17064 0.17396 0.17631 0.19977 0.20831 0.21957 0.22483 0.23509 0.23951 0.26190 0.26612 0.27046 0.27508 0.28220 0.29772 0.31299 0.31762 0.32426 0.33292 0.33605 0.34028 0.34360 0.34709 0.36424 0.36555 0.37333 0.37790 0.38345 0.38431 0.38766 0.38990 0.39856 0.40214 0.40424 0.40830 0.41935 0.42676 0.43641 0.43693 0.44467 0.46699 0.47830 0.48861 0.49666 0.50042 0.53112 0.55358 0.56104 0.60251 0.60662 0.62051 0.62643 0.63517 0.63592 0.65948 0.65981 0.69607 0.71368 0.72062 0.72409 0.79516 0.80789 0.84210 0.90401 0.90758 0.91476 0.91997 0.93058 0.95665 0.96778 0.98388 1.00403 1.03003 1.04630 1.05235 1.09243 1.13283 1.13461 1.15089 1.17250 1.23357 1.25770 1.28644 1.31254 1.34142 1.40088 1.47604 1.48479 1.66471 22.26567 22.35973 22.49509 22.52670 22.54884 22.55104 22.60322 22.61888 22.66576 22.67726 22.68238 22.68557 22.77139 22.77176 41.50778</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.301842 -0.274142 -0.273341 0.481971 0.479913 -0.370128 -0.370090 -0.406041 -0.405766 -0.233281 -0.233141 -0.229835 -0.229820 -0.238010 -0.237978 0.240986 0.240958 0.262214 0.262500 0.232791 0.232835 0.227277 0.227275 0.227431 0.227407 0.229946 0.229911</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.301842 -0.033156 -0.032384 0.481971 0.479913 -0.107914 -0.107591 -0.173249 -0.172931 -0.006004 -0.005867 -0.002404 -0.002413 -0.008064 -0.008067</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.64914218e-03 -8.68045484e-01 6.70976465e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29818540e+02 1.63998284e-01 1.06721772e+02 1.12613235e+01 1.35630753e-01 1.19045332e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.9362 0.0005 0.0006 0.0007 3.6937 5.1908 34.5624 49.5707 53.7784</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27OCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
