<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263728</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.49065"
                        y3="-0.34147"
                        z3="-0.46909"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.32106"
                        y3="-1.94066"
                        z3="0.22402"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.15524"
                        y3="-0.75273"
                        z3="-0.00727"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11372"
                        y3="0.07646"
                        z3="0.08499"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.44558"
                        y3="0.10095"
                        z3="-0.04949"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.10668"
                        y3="1.47697"
                        z3="0.04299"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36055"
                        y3="1.50304"
                        z3="0.51232"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.17926"
                        y3="2.24365"
                        z3="-0.10649"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31186"
                        y3="-1.63394"
                        z3="1.24553"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.12005"
                        y3="-1.60169"
                        z3="-1.28666"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37982"
                        y3="-0.56093"
                        z3="0.19897"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.30691"
                        y3="2.21129"
                        z3="0.11539"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.57734"
                        y3="0.15799"
                        z3="0.27525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.52728"
                        y3="1.55484"
                        z3="0.23161"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.56359"
                        y3="-2.67731"
                        z3="0.32613"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.36509"
                        y3="2.42441"
                        z3="-1.18907"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.09457"
                        y3="3.25192"
                        z3="0.34956"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.25546"
                        y3="1.44697"
                        z3="1.61558"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.30928"
                        y3="2.04657"
                        z3="0.32726"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4870"
                        y3="-2.35923"
                        z3="1.31348"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.24483"
                        y3="-2.20931"
                        z3="1.21595"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.29719"
                        y3="-1.04118"
                        z3="2.16485"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.95108"
                        y3="-0.98438"
                        z3="-2.17475"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.06786"
                        y3="-2.13809"
                        z3="-1.43016"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.31427"
                        y3="-2.34663"
                        z3="-1.24106"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.27797"
                        y3="3.29733"
                        z3="0.0798"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.53488"
                        y3="-0.34196"
                        z3="0.36504"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.45308"
                        y3="2.12732"
                        z3="0.28883"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.06733"
                        y3="-2.44659"
                        z3="1.26904"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.20721"
                        y3="-3.71568"
                        z3="0.31432"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.20082"
                        y3="-2.47303"
                        z3="-0.53904"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C13H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H16O2/c1-13(2)11(14)8-7-9-5-4-6-10(15-3)12(9)13/h4-6H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,14,12,13,8,7,6,11,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:31O1OCC3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s3;s2s4;s6;s11;s12s13;s2;s8;s8;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s15;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-25633.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=000263728.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263728</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 11 15 4 5 9 10 6 11 7 8 12 8 18 19 16 17 20 21 22 23 24 25 13 14 26 14 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2099 1.3812 1.4481 1.5186 1.5477 1.5397 1.5359 1.4012 1.4221 1.5128 1.5046 1.4089 1.5254 1.1097 1.109 1.1132 1.1099 1.1005 1.0965 1.0939 1.0947 1.0985 1.0983 1.3988 1.3906 1.087 1.3984 1.0839 1.09 1.0936 1.0979 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 4 4 4 5 5 9 3 3 6 1 1 3 4 4 8 5 5 5 8 8 18 6 6 6 7 7 16 3 3 3 20 20 21 3 3 3 23 23 24 2 2 4 6 6 14 11 11 14 12 12 13 2 2 2 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 5 9 10 9 10 10 6 11 11 3 7 7 8 12 12 8 18 19 18 19 19 7 16 17 16 17 17 20 21 22 21 22 22 23 24 25 24 25 25 4 13 13 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.2253 113.3985 110.369 109.4675 104.659 107.5334 111.3322 122.6652 120.2709 117.0569 121.8612 121.0787 117.0128 121.1041 121.007 117.8794 110.0506 109.1294 110.1322 110.7637 110.9077 105.7658 111.9731 108.7863 110.9087 110.1253 109.4802 105.3568 110.5607 111.4027 111.8579 107.0725 107.1685 108.5665 111.5697 111.037 110.9244 107.6121 107.633 107.894 114.2872 123.2859 122.4267 120.3885 119.7607 119.8508 118.7514 121.5837 119.6648 120.3684 120.1216 119.51 110.408 101.645 110.4334 110.9974 111.976 110.9311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">15 15 11 11 11 5 5 9 9 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 11 11 3 3 6 6 1 1 1 3 3 3 4 4 4 12 12 12 4 4 8 8 5 5 5 18 18 18 19 19 19 2 2 4 4 6 6 26 26 11 11 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">11 11 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">4 13 29 30 31 6 11 6 11 6 11 1 7 1 7 1 7 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 12 8 12 2 13 2 13 8 18 19 8 18 19 7 16 17 7 16 17 14 26 14 26 6 16 17 6 16 17 6 16 17 14 27 14 27 13 28 13 28 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-179.4566 0.3929 -62.6323 179.5258 61.7493 4.0866 -176.9033 121.1379 -59.852 -115.9871 63.023 -160.0703 22.4053 79.585 -97.9394 -38.9032 143.5724 63.442 -177.6244 -55.9085 -174.2152 -55.2816 66.4343 -58.3372 60.5965 -177.6877 54.4238 174.4654 -65.568 -69.1771 50.8646 170.8311 176.7249 -63.2334 56.7331 0.3778 179.2286 -178.6622 0.1886 0.4189 -179.4321 179.4831 -0.3679 131.0858 -107.1761 8.5109 -51.3692 70.3689 -173.9441 -30.1147 91.8335 -152.7368 150.9996 -87.0522 28.3775 0.0511 -179.9287 178.9379 -1.0418 53.7103 -67.4678 177.1408 -67.0503 171.7716 56.3801 175.827 54.6489 -60.7426 -179.5391 0.3584 0.2984 -179.8041 -0.1288 179.9059 179.8509 -0.1143 -0.0423 179.9232 -179.9418 0.0237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 7125 LenP2D= 24396.</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= 182 RedAO= T EigKep= 4.46D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 8 out of a maximum of 180</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="87">0.00242 0.00291 0.00312 0.00656 0.01055 0.01159 0.01376 0.01675 0.01926 0.01995 0.02078 0.02107 0.02130 0.02165 0.02453 0.03384 0.03540 0.04397 0.05123 0.05469 0.05567 0.05598 0.05654 0.05718 0.06086 0.06326 0.07922 0.08278 0.08861 0.09222 0.09903 0.10610 0.11444 0.14577 0.15426 0.15931 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16040 0.16057 0.16150 0.16675 0.17099 0.19643 0.22181 0.22665 0.23856 0.24997 0.25360 0.25864 0.26841 0.28334 0.28955 0.29038 0.30057 0.31101 0.31751 0.32258 0.32580 0.32615 0.32706 0.33604 0.33882 0.33926 0.34014 0.34129 0.34291 0.34375 0.34388 0.34779 0.34921 0.35246 0.35658 0.36819 0.39680 0.40653 0.43475 0.45008 0.45830 0.46725 0.48946 0.54341 0.85553</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.07590298D-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">0.00120050 0.00000112 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000069 0.00000069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">2.38080 2.66643 2.76641 2.92351 2.93376 2.97095 2.94328 2.69215 2.70999 2.87093 2.87855 2.68110 2.91939 2.09481 2.08387 2.09645 2.08833 2.07903 2.08660 2.08929 2.08816 2.08397 2.07964 2.67254 2.65534 2.07109 2.66566 2.06581 2.07001 2.09229 2.07921 2.09201 2.06439 1.96937 1.94304 1.93478 1.80126 1.89534 1.91513 2.12907 2.11054 2.04279 2.11496 2.12373 2.04397 2.10563 2.11170 2.06586 1.89043 1.90987 1.90455 1.90077 1.96138 1.89644 1.94183 1.92166 1.91651 1.90394 1.92116 1.85683 1.91250 1.90810 1.94467 1.90801 1.89342 1.89676 1.93379 1.90846 1.92260 1.88554 1.89724 1.91580 2.03598 2.12073 2.12646 2.10682 2.07925 2.09712 2.08947 2.10720 2.08651 2.08912 2.10351 2.09054 1.94639 1.83199 1.94418 1.91293 1.91288 1.91385 -3.11818 0.01692 -1.08441 3.12881 1.05890 0.11230 -3.07325 2.12815 -1.05740 -2.01790 1.07973 -2.76059 0.41538 1.42339 -1.68383 -0.60834 2.56763 1.06049 -3.13192 -1.03508 -3.10555 -1.01478 1.08206 -1.08793 1.00285 3.09969 0.96437 3.04076 -1.13562 -1.20851 0.86788 2.97469 3.11765 -1.08915 1.01766 -0.04005 3.10236 -3.13930 0.00311 0.03411 -3.10096 3.13384 -0.00123 2.20571 -2.00757 0.06540 -0.97044 1.09946 -3.11075 -0.53292 1.58012 -2.66419 2.60788 -1.56226 0.47661 -0.00554 3.13316 3.13685 -0.00764 0.99844 -1.12494 3.12702 -1.07722 3.08258 1.05135 3.10379 0.98040 -1.05082 -3.13308 0.01027 0.00168 -3.13816 0.00589 3.14067 -3.13278 0.00200 -0.00396 -3.13879 3.13590 0.00107</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00009 0.00009 0.00004 0.00021 0.00010 -0.00005 -0.00005 0.00002 0.00008 0.00007 0.00001 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00005 0.00007 0.00007 0.00009 0.00007 0.00004 0.00017 -0.00001 0.00006 0.00003 0.00002 0.00002 0.00009 0.00001 0.00009 0.00016 0.00001 -0.00001 0.00003 -0.00002 -0.00007 0.00005 -0.00003 -0.00001 0.00004 -0.00012 0.00016 -0.00004 -0.00001 0.00006 -0.00005 0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00003 0.00006 0.00002 -0.00005 -0.00004 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00017 -0.00016 -0.00001 -0.00002 0.00003 0.00011 -0.00004 -0.00007 -0.00004 0.00002 0.00001 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 0.00005 0.00003 0.00005 -0.00002 0.00006 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">0.00013 0.00008 -0.00001 0.00001 -0.00009 0.00000 0.00004 -0.00007 -0.00005 -0.00013 -0.00002 -0.00008 -0.00020 0.00005 0.00000 -0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00005 -0.00001 -0.00008 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00014 0.00005 0.00016 0.00003 -0.00016 -0.00017 0.00007 0.00001 -0.00002 0.00000 -0.00023 -0.00004 0.00032 0.00007 0.00002 -0.00009 0.00042 -0.00051 -0.00003 0.00010 0.00000 0.00000 0.00012 -0.00011 -0.00005 0.00001 -0.00004 0.00007 0.00008 -0.00017 -0.00005 0.00014 0.00008 -0.00007 -0.00001 -0.00012 -0.00008 0.00006 0.00008 0.00008 -0.00006 0.00009 -0.00004 0.00000 -0.00006 0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00004 -0.00003 0.00004 -0.00004 -0.00019 0.00019 0.00016 0.00014 0.00025 -0.00002 0.00019 -0.00009 0.00041 0.00014 0.00033 -0.00099 0.00021 -0.00111 0.00029 -0.00104 0.00000 0.00012 -0.00012 0.00005 0.00017 -0.00007 -0.00020 -0.00008 -0.00032 -0.00003 -0.00004 -0.00007 0.00000 0.00000 -0.00003 0.00025 0.00024 0.00021 0.00022 -0.00001 0.00049 0.00026 -0.00015 0.00000 -0.00042 -0.00026 -0.00015 -0.00008 -0.00040 0.00118 0.00125 0.00094 0.00004 0.00006 0.00005 0.00026 0.00028 0.00027 -0.00009 -0.00005 -0.00031 -0.00027 -0.00070 -0.00065 -0.00072 -0.00039 -0.00033 -0.00040 -0.00046 -0.00041 -0.00047 0.00025 0.00016 0.00009 -0.00001 -0.00010 0.00004 -0.00014 0.00000 0.00010 -0.00004 0.00019 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">-0.00011 0.00007 0.00007 0.00054 0.00038 -0.00010 -0.00025 0.00012 0.00019 0.00031 -0.00002 0.00010 0.00031 -0.00020 0.00012 0.00003 -0.00001 0.00019 0.00023 0.00015 0.00024 0.00021 0.00009 0.00035 0.00003 0.00015 0.00014 0.00006 0.00008 0.00022 0.00003 0.00022 0.00040 -0.00023 -0.00008 0.00047 -0.00014 -0.00043 0.00037 -0.00009 -0.00003 0.00011 0.00002 0.00057 -0.00057 -0.00016 0.00017 0.00000 -0.00097 0.00051 -0.00012 0.00015 -0.00007 0.00052 0.00002 0.00036 -0.00017 -0.00019 -0.00011 0.00009 -0.00009 0.00038 0.00010 -0.00039 -0.00009 0.00008 -0.00002 0.00012 0.00004 -0.00008 0.00005 -0.00011 -0.00003 0.00048 -0.00045 -0.00009 -0.00001 0.00010 0.00038 -0.00015 -0.00023 -0.00013 0.00002 0.00010 0.00004 -0.00034 0.00006 0.00003 0.00015 0.00004 0.00074 0.00087 -0.00059 -0.00045 -0.00032 -0.00059 -0.00090 -0.00097 -0.00127 -0.00022 -0.00052 0.00285 0.00219 0.00315 0.00249 0.00299 0.00233 -0.00106 -0.00137 -0.00096 -0.00146 -0.00176 -0.00136 -0.00187 -0.00217 -0.00177 0.00143 0.00139 0.00135 0.00170 0.00166 0.00162 0.00190 0.00187 0.00183 -0.00054 -0.00009 -0.00024 0.00021 0.00053 0.00040 0.00024 0.00011 -0.00308 -0.00317 -0.00231 -0.00243 -0.00252 -0.00166 0.00001 0.00003 0.00025 -0.00044 -0.00041 -0.00019 -0.00040 -0.00032 0.00004 0.00013 0.00139 0.00105 0.00111 0.00124 0.00090 0.00097 0.00054 0.00020 0.00026 -0.00037 -0.00009 -0.00024 0.00005 0.00026 0.00013 0.00018 0.00005 0.00005 0.00018 -0.00023 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00002 0.00015 0.00006 0.00055 0.00029 -0.00010 -0.00021 0.00005 0.00014 0.00019 -0.00004 0.00002 0.00011 -0.00015 0.00012 0.00001 0.00000 0.00015 0.00018 0.00015 0.00021 0.00017 0.00009 0.00033 -0.00002 0.00013 0.00006 0.00003 0.00005 0.00020 0.00002 0.00020 0.00054 -0.00017 0.00008 0.00051 -0.00030 -0.00061 0.00044 -0.00008 -0.00006 0.00011 -0.00022 0.00053 -0.00025 -0.00009 0.00018 -0.00009 -0.00055 0.00001 -0.00016 0.00025 -0.00007 0.00052 0.00014 0.00025 -0.00022 -0.00018 -0.00015 0.00016 -0.00001 0.00021 0.00005 -0.00025 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00002 0.00013 -0.00004 -0.00009 0.00057 -0.00048 -0.00008 -0.00007 0.00015 0.00041 -0.00013 -0.00028 -0.00015 0.00007 0.00008 0.00004 -0.00038 0.00005 0.00007 0.00013 0.00008 0.00071 0.00068 -0.00040 -0.00029 -0.00018 -0.00034 -0.00092 -0.00078 -0.00136 0.00020 -0.00038 0.00319 0.00120 0.00337 0.00138 0.00328 0.00129 -0.00106 -0.00125 -0.00108 -0.00141 -0.00159 -0.00142 -0.00207 -0.00225 -0.00208 0.00140 0.00136 0.00129 0.00170 0.00166 0.00159 0.00215 0.00210 0.00204 -0.00032 -0.00009 0.00024 0.00047 0.00038 0.00040 -0.00018 -0.00016 -0.00323 -0.00325 -0.00271 -0.00125 -0.00126 -0.00072 0.00005 0.00008 0.00030 -0.00017 -0.00014 0.00008 -0.00049 -0.00037 -0.00027 -0.00014 0.00069 0.00040 0.00040 0.00085 0.00057 0.00056 0.00008 -0.00021 -0.00021 -0.00012 0.00007 -0.00015 0.00004 0.00016 0.00017 0.00004 0.00005 0.00015 0.00014 -0.00004 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">2.38081 2.66657 2.76646 2.92406 2.93405 2.97085 2.94306 2.69220 2.71013 2.87112 2.87851 2.68112 2.91949 2.09466 2.08399 2.09646 2.08833 2.07918 2.08677 2.08944 2.08838 2.08414 2.07972 2.67287 2.65532 2.07122 2.66572 2.06585 2.07006 2.09249 2.07923 2.09221 2.06493 1.96920 1.94312 1.93529 1.80096 1.89473 1.91558 2.12899 2.11048 2.04290 2.11475 2.12425 2.04372 2.10553 2.11189 2.06577 1.88988 1.90987 1.90439 1.90102 1.96131 1.89696 1.94197 1.92191 1.91629 1.90376 1.92101 1.85699 1.91249 1.90831 1.94471 1.90776 1.89342 1.89676 1.93376 1.90846 1.92256 1.88552 1.89737 1.91576 2.03589 2.12131 2.12597 2.10674 2.07918 2.09727 2.08989 2.10707 2.08623 2.08897 2.10358 2.09061 1.94643 1.83161 1.94423 1.91300 1.91300 1.91392 -3.11747 0.01760 -1.08481 3.12853 1.05872 0.11196 -3.07417 2.12737 -1.05876 -2.01770 1.07935 -2.75740 0.41658 1.42675 -1.68245 -0.60506 2.56891 1.05943 -3.13317 -1.03616 -3.10696 -1.01637 1.08064 -1.09000 1.00059 3.09760 0.96577 3.04211 -1.13433 -1.20681 0.86954 2.97627 3.11980 -1.08704 1.01970 -0.04036 3.10227 -3.13905 0.00358 0.03449 -3.10055 3.13366 -0.00138 2.20248 -2.01082 0.06270 -0.97168 1.09820 -3.11147 -0.53287 1.58021 -2.66389 2.60771 -1.56240 0.47669 -0.00602 3.13279 3.13659 -0.00778 0.99913 -1.12454 3.12741 -1.07637 3.08314 1.05192 3.10386 0.98019 -1.05104 -3.13320 0.01034 0.00153 -3.13812 0.00605 3.14084 -3.13274 0.00205 -0.00381 -3.13865 3.13586 0.00102</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">0.000209 0.000048 0.007978 0.001201</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.089813e-06</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 11 15 4 5 9 10 6 11 7 8 12 8 18 19 16 17 20 21 22 23 24 25 13 14 26 14 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2599 1.411 1.4639 1.5471 1.5525 1.5722 1.5575 1.4246 1.4341 1.5192 1.5233 1.4188 1.5449 1.1085 1.1027 1.1094 1.1051 1.1002 1.1042 1.1056 1.105 1.1028 1.1005 1.4142 1.4051 1.096 1.4106 1.0932 1.0954 1.1072 1.1003 1.107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 4 4 4 5 5 9 3 3 6 1 1 3 4 4 8 5 5 5 8 8 18 6 6 6 7 7 16 3 3 3 20 20 21 3 3 3 23 23 24 2 2 4 6 6 14 11 11 14 12 12 13 2 2 2 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 5 9 10 9 10 10 6 11 11 3 7 7 8 12 12 8 18 19 18 19 19 7 16 17 16 17 17 20 21 22 21 22 22 23 24 25 24 25 25 4 13 13 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.2807 112.8366 111.3281 110.855 103.2047 108.595 109.7291 121.9867 120.9251 117.043 121.1785 121.6806 117.1106 120.6435 120.9917 118.3648 108.3134 109.4274 109.1227 108.9059 112.3788 108.6581 111.2585 110.1032 109.8078 109.0879 110.0743 106.3884 109.5783 109.3262 111.4211 109.3207 108.4852 108.6764 110.7978 109.3468 110.1571 108.0333 108.704 109.7671 116.6529 121.5091 121.8369 120.7119 119.132 120.1558 119.7181 120.7338 119.5481 119.6975 120.5223 119.779 111.5197 104.965 111.3935 109.6028 109.5997 109.6555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-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 =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">15 15 11 11 11 5 5 9 9 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 11 11 3 3 6 6 1 1 1 3 3 3 4 4 4 12 12 12 4 4 8 8 5 5 5 18 18 18 19 19 19 2 2 4 4 6 6 26 26 11 11 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">11 11 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">4 13 29 30 31 6 11 6 11 6 11 1 7 1 7 1 7 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 12 8 12 2 13 2 13 8 18 19 8 18 19 7 16 17 7 16 17 14 26 14 26 6 16 17 6 16 17 6 16 17 14 27 14 27 13 28 13 28 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-178.6584 0.9693 -62.132 179.2678 60.6703 6.4345 -176.0844 121.9342 -60.5848 -115.6171 61.864 -158.17 23.7995 81.554 -96.4765 -34.8553 147.1142 60.7619 -179.4457 -59.3056 -177.935 -58.1426 61.9975 -62.3336 57.4589 177.5989 55.2543 174.2226 -65.0662 -69.2425 49.7259 170.4371 178.6282 -62.4034 58.3077 -2.2944 177.7523 -179.8684 0.1783 1.9546 -177.6717 179.5559 -0.0704 126.3781 -115.0253 3.7474 -55.602 62.9947 -178.2327 -30.5338 90.5343 -152.6466 149.4207 -89.5112 27.3079 -0.3173 179.5167 179.7284 -0.4376 57.2067 -64.4544 179.1649 -61.7202 176.6187 60.238 177.834 56.1729 -60.2078 -179.5122 0.5885 0.0961 -179.8032 0.3374 179.9471 -179.4949 0.1148 -0.2268 -179.8394 179.6737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.490647"
                                 y3="-0.341471"
                                 z3="-0.469093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.321061"
                                 y3="-1.940662"
                                 z3="0.224021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.155236"
                                 y3="-0.752725"
                                 z3="-0.007268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.113719"
                                 y3="0.076455"
                                 z3="0.08499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.44558"
                                 y3="0.100949"
                                 z3="-0.049485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.106684"
                                 y3="1.476968"
                                 z3="0.042988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.360548"
                                 y3="1.50304"
                                 z3="0.512319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.179259"
                                 y3="2.243647"
                                 z3="-0.106489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.31186"
                                 y3="-1.633937"
                                 z3="1.245532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.120048"
                                 y3="-1.601693"
                                 z3="-1.286664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.379816"
                                 y3="-0.560925"
                                 z3="0.198972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.306907"
                                 y3="2.211289"
                                 z3="0.11539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.577344"
                                 y3="0.157988"
                                 z3="0.275246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.527283"
                                 y3="1.554835"
                                 z3="0.231608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.563586"
                                 y3="-2.677311"
                                 z3="0.326133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.365094"
                                 y3="2.424411"
                                 z3="-1.189074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.094566"
                                 y3="3.251922"
                                 z3="0.349561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.255456"
                                 y3="1.44697"
                                 z3="1.615578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.309284"
                                 y3="2.04657"
                                 z3="0.327256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.486999"
                                 y3="-2.359228"
                                 z3="1.313476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.244829"
                                 y3="-2.209312"
                                 z3="1.215946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.297194"
                                 y3="-1.04118"
                                 z3="2.16485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.951075"
                                 y3="-0.984384"
                                 z3="-2.174754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.067862"
                                 y3="-2.138088"
                                 z3="-1.430161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.314266"
                                 y3="-2.346626"
                                 z3="-1.24106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.277973"
                                 y3="3.29733"
                                 z3="0.079799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.534879"
                                 y3="-0.341955"
                                 z3="0.365044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.453082"
                                 y3="2.127318"
                                 z3="0.288825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.067334"
                                 y3="-2.446587"
                                 z3="1.269038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.207212"
                                 y3="-3.715677"
                                 z3="0.314317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.200824"
                                 y3="-2.473031"
                                 z3="-0.539042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-13(2)11(14)8-7-9-5-4-6-10(15-3)12(9)13/h4-6H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,14,12,13,8,7,6,11,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:31O1OCC3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s3;s2s4;s6;s11;s12s13;s2;s8;s8;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.117651 0.000000 2.415897 2.756218 0.000000 3.670575 2.354945 1.518650 0.000000 1.209947 4.293083 1.547750 2.562947 0.000000 4.063218 3.631484 2.562518 1.401160 2.901040 0.000000 2.375398 5.049400 2.609832 2.887863 1.512849 2.511610 0.000000 3.486665 4.885620 2.998111 2.530845 2.489573 1.504589 1.525407 0.000000 3.059006 2.840746 1.539667 2.510891 2.443812 3.624377 3.387916 4.108674 0.000000 2.806478 2.890689 1.535851 2.493952 2.487295 3.570854 3.796649 4.022805 2.539655 0.000000 4.920963 1.381215 2.550649 1.422057 3.890175 2.407946 4.283510 3.808910 3.080870 3.088630 0.000000 5.465778 4.153396 3.855201 2.445841 4.308350 1.408902 3.756248 2.496257 4.787580 4.732304 2.774432 0.000000 6.133842 2.446467 3.852449 2.472305 5.033733 2.810305 5.123294 4.313671 4.390713 4.382550 1.398831 2.419837 0.000000 6.348420 3.697773 4.352337 2.834148 5.188657 2.429185 4.896159 3.785132 5.092674 5.056861 2.407112 1.390596 1.398425 0.000000 6.537757 1.448084 4.200574 3.693674 5.740345 4.834726 6.461973 6.197732 4.117403 4.162599 2.428286 5.051937 2.835789 4.233357 0.000000 3.561805 5.316590 3.396307 3.053363 2.804387 2.140504 2.175912 1.113194 4.732899 4.034735 4.286424 2.981046 4.777418 4.233804 6.614979 0.000000 4.395893 5.728346 4.020971 3.407865 3.451537 2.165052 2.165130 1.109853 4.972082 5.122056 4.547862 2.627703 4.802174 4.001476 6.966953 1.767868 0.000000 3.011656 5.118980 2.946654 3.135921 2.149501 2.837894 1.109670 2.181378 3.243346 4.359645 4.387894 3.940200 5.178216 4.980120 6.472675 3.100679 2.491649 0.000000 2.523847 6.111364 3.547940 3.956892 2.161795 3.474779 1.108951 2.182654 4.287081 4.550529 5.366856 4.623985 6.182381 5.858026 7.536953 2.494373 2.521576 1.769137 0.000000 4.033708 2.152020 2.184435 2.793312 3.427269 4.084483 4.366824 4.866414 1.100481 2.781248 2.821526 5.054022 4.099329 5.057294 3.222125 5.469644 5.725668 4.207832 5.324376 0.000000 2.807178 3.711019 2.192056 3.473693 2.641765 4.527041 3.780217 4.765828 1.096523 2.810230 4.109680 5.776484 5.453657 6.157173 4.912397 5.294284 5.647903 3.678072 4.476088 1.766905 0.000000 3.498355 3.380998 2.195781 2.750564 2.743452 3.579698 3.214753 3.995370 1.093948 3.501215 3.355846 4.643294 4.474444 5.010324 4.578584 4.823250 4.665518 2.722289 4.118186 1.765929 1.778472 0.000000 3.126027 3.439650 2.189370 2.713965 2.815717 3.477857 3.923551 3.840569 3.500063 1.094681 3.353647 4.533825 4.444913 4.933273 4.633927 3.572515 4.933462 4.688231 4.583436 3.778004 3.830286 4.353756 0.000000 2.485116 3.776254 2.185576 3.458205 2.657484 4.468495 4.137234 4.662759 2.825781 1.098482 4.126500 5.717943 5.455118 6.124909 4.982534 4.622597 5.759073 4.707904 4.705423 3.174205 2.652974 3.836827 1.769934 0.000000 3.834837 2.232838 2.184032 2.795157 3.457307 4.055348 4.699100 4.806877 2.772410 1.098312 2.851725 5.024216 4.115056 5.046241 3.293551 4.885666 5.872196 5.130299 5.543457 2.560400 3.127748 3.777639 1.770032 1.776048 0.000000 6.023445 5.240154 4.725572 3.424843 4.909013 2.164946 4.079876 2.680101 5.690656 5.623002 3.861438 1.087009 3.403239 2.149444 6.116356 3.059057 2.388258 4.274058 4.761151 6.052581 6.635064 5.459083 5.327733 6.558838 6.011167 0.000000 7.074871 2.734363 4.722767 3.458010 6.011147 3.894191 6.179139 5.397294 5.092677 5.097394 2.172516 3.397829 1.083919 2.151945 2.529587 5.837619 5.860713 6.188058 7.249072 4.598306 6.133195 5.203571 5.194908 6.151387 4.627547 4.291781 0.000000 7.408423 4.593275 5.442326 3.924147 6.246186 3.417861 5.851322 4.650633 6.145486 6.107471 3.396050 2.154808 2.155310 1.090007 4.886415 5.048492 4.685032 5.900047 6.762957 6.058320 7.220256 6.010322 5.928618 7.185362 6.045629 2.478653 2.471803 0.000000 7.103501 2.097019 4.725275 4.060979 6.214553 5.065859 6.755300 6.474868 4.454020 4.977914 2.747450 5.111342 2.830464 4.168848 1.093648 7.029606 7.116169 6.603936 7.857269 3.555684 5.317725 4.671911 5.490478 5.809568 4.212577 6.132592 2.337794 4.693637 0.000000 6.668178 1.985975 4.493168 4.337692 6.028885 5.607976 6.938202 6.867227 4.193408 4.254730 3.263487 5.998254 3.891504 5.280870 1.097883 7.261008 7.710410 6.947058 7.977179 3.177585 4.785681 4.781032 4.861092 4.879370 3.263641 7.078188 3.625917 5.974398 1.806071 0.000000 7.023121 2.097425 4.713544 4.052100 6.224702 5.051233 6.916889 6.451301 4.924744 4.470806 2.741694 5.094905 2.823837 4.155871 1.093769 6.727190 7.212148 7.055479 7.972376 4.128536 5.727536 5.439981 4.704242 5.354001 3.586735 6.113705 2.338899 4.681048 1.813194 1.805452 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8968452 0.5786905 0.3881293</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91535 -9.90960 -9.90699 -9.90448 -9.90274 -9.90084 -9.89800 -9.89260 -9.87352 -9.86470 -0.98528 -0.97335 -0.79499 -0.74452 -0.72502 -0.68317 -0.66943 -0.63696 -0.61242 -0.59804 -0.55390 -0.54085 -0.52277 -0.47522 -0.45944 -0.43971 -0.43778 -0.42775 -0.41638 -0.40185 -0.39148 -0.38501 -0.37294 -0.36984 -0.36429 -0.35747 -0.33802 -0.33404 -0.33256 -0.32223 -0.31594 -0.30322 -0.29506 -0.29206 -0.28759 -0.27468 -0.26346 -0.21716 -0.19278 -0.18860</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.04940 -0.03199 -0.02252 0.04416 0.08320 0.09044 0.09749 0.10168 0.10888 0.12268 0.13642 0.13913 0.14254 0.14935 0.15035 0.15990 0.16528 0.17022 0.17289 0.17944 0.18190 0.18742 0.19218 0.20010 0.20093 0.20976 0.21728 0.22192 0.23123 0.24328 0.24878 0.25459 0.25952 0.27035 0.28834 0.29527 0.30510 0.31441 0.31798 0.32903 0.33483 0.34490 0.34970 0.36263 0.37008 0.37694 0.38234 0.38552 0.39134 0.40999 0.41223 0.42506 0.43114 0.43286 0.44400 0.45752 0.47051 0.47727 0.48920 0.50712 0.52369 0.53447 0.54652 0.56290 0.56962 0.57516 0.59828 0.62362 0.63323 0.64475 0.65492 0.69621 0.70395 0.72790 0.76172 0.78289 0.80045 0.81926 0.84548 0.86589 0.86995 0.90330 0.91722 0.93006 0.95062 0.97272 0.98019 0.98127 1.01120 1.03931 1.05603 1.05962 1.08246 1.10398 1.11791 1.14590 1.15931 1.17094 1.19177 1.20283 1.21670 1.22371 1.24964 1.27381 1.29619 1.32334 1.33437 1.43143 1.45984 1.49076 1.72022 1.80862 22.32286 22.50444 22.51903 22.57752 22.59299 22.62361 22.65411 22.65785 22.68514 22.70446 22.74166 22.76135 22.83226 41.56756 41.57597</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="182">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="182">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|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|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-18.79416 -18.74773 -9.97572 -9.96058 -9.95347 -9.91535 -9.90960 -9.90699 -9.90448 -9.90274 -9.90084 -9.89800 -9.89260 -9.87352 -9.86470 -0.98528 -0.97335 -0.79499 -0.74452 -0.72502 -0.68317 -0.66943 -0.63696 -0.61242 -0.59804 -0.55390 -0.54085 -0.52277 -0.47522 -0.45944 -0.43971 -0.43778 -0.42775 -0.41638 -0.40185 -0.39148 -0.38501 -0.37294 -0.36984 -0.36429 -0.35747 -0.33802 -0.33404 -0.33256 -0.32223 -0.31594 -0.30322 -0.29506 -0.29206 -0.28759 -0.27468 -0.26346 -0.21716 -0.19278 -0.18860 -0.04940 -0.03199 -0.02252 0.04416 0.08320 0.09044 0.09749 0.10168 0.10888 0.12268 0.13642 0.13913 0.14254 0.14935 0.15035 0.15990 0.16528 0.17022 0.17289 0.17944 0.18190 0.18742 0.19218 0.20010 0.20093 0.20976 0.21728 0.22192 0.23123 0.24328 0.24878 0.25459 0.25952 0.27035 0.28834 0.29527 0.30510 0.31441 0.31798 0.32903 0.33483 0.34490 0.34970 0.36263 0.37008 0.37694 0.38234 0.38552 0.39134 0.40999 0.41223 0.42506 0.43114 0.43286 0.44400 0.45752 0.47051 0.47727 0.48920 0.50712 0.52369 0.53447 0.54652 0.56290 0.56962 0.57516 0.59828 0.62362 0.63323 0.64475 0.65492 0.69621 0.70395 0.72790 0.76172 0.78289 0.80045 0.81926 0.84548 0.86589 0.86995 0.90330 0.91722 0.93006 0.95062 0.97272 0.98019 0.98127 1.01120 1.03931 1.05603 1.05962 1.08246 1.10398 1.11791 1.14590 1.15931 1.17094 1.19177 1.20283 1.21670 1.22371 1.24964 1.27381 1.29619 1.32334 1.33437 1.43143 1.45984 1.49076 1.72022 1.80862 22.32286 22.50444 22.51903 22.57752 22.59299 22.62361 22.65411 22.65785 22.68514 22.70446 22.74166 22.76135 22.83226 41.56756 41.57597</array>
                     <matrix cols="182"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="182">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">1.13245 0.85920 0.97475 0.83629 1.13926 1.27413 0.99371 0.23806 0.38079 0.32808 1.13227 0.85938 0.93968 0.90191 1.12700 1.02040 1.30853 0.30848 0.21607 0.48133 1.17428 0.81381 0.72130 0.57459 0.85827 0.87765 0.87887 0.01198 -0.00941 -0.02070 1.17429 0.81370 0.74513 0.44593 0.89552 0.92221 0.80327 -0.08768 -0.10301 0.23848 1.17462 0.81367 0.79207 0.35810 0.88496 0.89275 0.68874 0.07364 0.05489 0.12272 1.17435 0.81378 0.75321 0.41976 0.91841 0.91884 0.76676 -0.09174 -0.21388 0.19974 1.17422 0.81413 0.72303 0.66052 0.91367 0.87533 0.90884 0.17390 0.12074 0.20151 1.17422 0.81418 0.72028 0.67038 0.86941 0.90526 0.91740 0.09791 0.18794 0.22729 1.17421 0.81421 0.72300 0.72315 0.95002 0.90508 0.87040 0.24722 0.22257 0.15482 1.17420 0.81424 0.72233 0.72101 0.95130 0.90795 0.86758 0.24223 0.22785 0.15226 1.17440 0.81374 0.77287 0.32777 0.97526 0.75982 0.82111 -0.06063 -0.01979 0.19754 1.17431 0.81401 0.74821 0.54049 0.91825 0.93732 0.78982 0.05977 0.21208 0.25616 1.17425 0.81406 0.74412 0.52849 0.92421 0.92761 0.81424 0.14191 0.05101 0.28852 1.17437 0.81407 0.75308 0.52996 0.94235 0.92284 0.75928 0.08853 0.01846 0.23762 1.17432 0.81426 0.75085 0.68303 0.78706 0.89138 0.97314 0.10149 0.18253 0.18461 0.50954 0.25053 0.51233 0.25778 0.50669 0.25596 0.50785 0.24546 0.50649 0.22037 0.51353 0.24658 0.51597 0.26728 0.51525 0.26862 0.51037 0.24142 0.50955 0.23383 0.52068 0.23632 0.52008 0.23388 0.51934 0.25349 0.51679 0.25731 0.51455 0.24381 0.51657 0.25618</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1232 0.2316 1.1119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2767</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.3694 -79.2490 -90.8092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4224 2.6214 -1.1944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5601 8.5602 -3.0000 9.4224 2.6214 -1.1944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-112.9822 12.8332 -27.0835 -20.0434 3.7546 9.2454 -0.2250 2.6238 -6.1295 0.6005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2270.2752 -1376.9451 -316.0057 -8.8129 89.5053 -39.3161 -3.6196 59.4752 -2.5922 -532.2426 -419.0210 -311.4347 -6.7261 12.8218 -12.1316</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.543976"
                                 y3="-0.287605"
                                 z3="-0.543623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.378262"
                                 y3="-1.983665"
                                 z3="0.259796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.188917"
                                 y3="-0.749604"
                                 z3="-0.030904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.114829"
                                 y3="0.074744"
                                 z3="0.087757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.462565"
                                 y3="0.137715"
                                 z3="-0.056889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.115819"
                                 y3="1.498096"
                                 z3="0.027614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.35785"
                                 y3="1.517692"
                                 z3="0.569823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.190294"
                                 y3="2.270448"
                                 z3="-0.106048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.408978"
                                 y3="-1.656773"
                                 z3="1.234125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.172122"
                                 y3="-1.632039"
                                 z3="-1.314213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.388076"
                                 y3="-0.573541"
                                 z3="0.210684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.328874"
                                 y3="2.231146"
                                 z3="0.091385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.595805"
                                 y3="0.15978"
                                 z3="0.271727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.56241"
                                 y3="1.568597"
                                 z3="0.209087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.660645"
                                 y3="-2.683307"
                                 z3="0.354961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.432069"
                                 y3="2.428247"
                                 z3="-1.177213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.078345"
                                 y3="3.275458"
                                 z3="0.339664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.140803"
                                 y3="1.41563"
                                 z3="1.652089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.320448"
                                 y3="2.0424"
                                 z3="0.451005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.570909"
                                 y3="-2.36281"
                                 z3="1.331772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.350904"
                                 y3="-2.221435"
                                 z3="1.119485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.46832"
                                 y3="-1.053138"
                                 z3="2.158499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.99385"
                                 y3="-1.01425"
                                 z3="-2.212878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.150352"
                                 y3="-2.127956"
                                 z3="-1.42941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.376921"
                                 y3="-2.389474"
                                 z3="-1.243229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.293566"
                                 y3="3.325784"
                                 z3="0.05042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.556417"
                                 y3="-0.352929"
                                 z3="0.368683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.497047"
                                 y3="2.137697"
                                 z3="0.258935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.197162"
                                 y3="-2.422836"
                                 z3="1.287796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.400962"
                                 y3="-3.752451"
                                 z3="0.364712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.305652"
                                 y3="-2.464721"
                                 z3="-0.517812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-13(2)11(14)8-7-9-5-4-6-10(15-3)12(9)13/h4-6H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,14,12,13,8,7,6,11,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:31O1OCC3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s3;s2s4;s6;s11;s12s13;s2;s8;s8;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.267877 0.000000 2.454104 2.863184 0.000000 3.730522 2.421344 1.547057 0.000000 1.259864 4.399148 1.552479 2.582218 0.000000 4.112073 3.710840 2.599600 1.424623 2.916478 0.000000 2.430176 5.129733 2.620670 2.903211 1.519233 2.532472 0.000000 3.503559 4.982851 3.020987 2.561645 2.483876 1.523261 1.544872 0.000000 3.097293 2.970670 1.572157 2.575712 2.448867 3.705923 3.379184 4.155352 0.000000 2.833196 3.017549 1.557515 2.556339 2.525497 3.641021 3.856987 4.085265 2.559441 0.000000 4.997587 1.411014 2.594274 1.434065 3.924910 2.437997 4.305137 3.851828 3.169279 3.162332 0.000000 5.521957 4.218464 3.903729 2.474669 4.333526 1.418778 3.785479 2.527198 4.890562 4.811952 2.807847 0.000000 6.209819 2.465139 3.904188 2.489240 5.069081 2.828606 5.145045 4.351112 4.501595 4.463529 1.414247 2.434789 0.000000 6.426508 3.744775 4.416345 2.870012 5.231495 2.454324 4.933729 3.830756 5.217818 5.148906 2.442911 1.405146 1.410604 0.000000 6.711494 1.463919 4.325185 3.762900 5.863025 4.905855 6.548271 6.291418 4.288185 4.310615 2.468068 5.098522 2.845043 4.255539 0.000000 3.498205 5.424751 3.387017 3.087397 2.750197 2.170886 2.176767 1.109392 4.743676 4.070904 4.346286 3.044831 4.844496 4.314706 6.725016 0.000000 4.422098 5.805143 4.043597 3.425156 3.452354 2.163891 2.186286 1.105096 5.023572 5.179539 4.573255 2.635704 4.817826 4.023124 7.034711 1.773078 0.000000 3.113046 5.086994 2.902893 3.054993 2.158055 2.781737 1.108524 2.173758 3.185894 4.361831 4.299702 3.890953 5.090973 4.921977 6.444976 3.087498 2.512018 0.000000 2.543261 6.190608 3.545553 3.975518 2.149823 3.504776 1.102737 2.213565 4.236847 4.607906 5.391762 4.667027 6.211155 5.906862 7.623319 2.523083 2.561221 1.796386 0.000000 4.081998 2.256580 2.200285 2.821255 3.429194 4.132677 4.339588 4.890608 1.100174 2.810110 2.880269 5.123687 4.185121 5.151123 3.391138 5.476388 5.747333 4.104117 5.267028 0.000000 2.815856 3.834355 2.199976 3.523739 2.638544 4.594759 3.779319 4.798537 1.104179 2.767635 4.185863 5.867131 5.555070 6.271668 5.090525 5.266746 5.695907 3.681854 4.423479 1.798175 0.000000 3.492256 3.545981 2.227932 2.840149 2.704552 3.682249 3.150289 4.031339 1.105605 3.533070 3.490414 4.783698 4.642002 5.188495 4.791508 4.821652 4.711368 2.608352 3.991023 1.789990 1.795389 0.000000 3.133300 3.561011 2.206604 2.776329 2.851743 3.544440 4.001831 3.907245 3.530863 1.105008 3.426580 4.608391 4.520756 5.018366 4.768111 3.621522 4.992415 4.707206 4.674659 3.816024 3.795199 4.397223 0.000000 2.472588 3.914761 2.186328 3.504958 2.667312 4.517378 4.163020 4.692436 2.804651 1.102787 4.198403 5.780969 5.536570 6.209613 5.161210 4.619363 5.785819 4.696033 4.721964 3.189659 2.558481 3.807031 1.786522 0.000000 3.864911 2.346153 2.195050 2.843539 3.484825 4.119592 4.741012 4.865145 2.781955 1.100496 2.920050 5.103045 4.198915 5.139573 3.444903 4.932355 5.923598 5.096368 5.583573 2.582435 3.083385 3.814275 1.792223 1.802253 0.000000 6.067230 5.314251 4.772644 3.458335 4.927861 2.174408 4.107532 2.703290 5.790576 5.702793 3.903761 1.095973 3.430508 2.173211 6.170155 3.121177 2.390012 4.243692 4.805899 6.121947 6.722849 5.589899 5.402841 6.617684 6.093294 0.000000 7.159060 2.723144 4.778621 3.479418 6.053923 3.921776 6.206306 5.444147 5.206163 5.179511 2.185254 3.422906 1.093181 2.169281 2.496649 5.916901 5.886175 6.101905 7.282557 4.690627 6.241110 5.379750 5.273208 6.241079 4.713483 4.330671 0.000000 7.490140 4.634100 5.511695 3.965410 6.294176 3.448956 5.895836 4.703403 6.278381 6.203776 3.435243 2.176644 2.173605 1.095403 4.893962 5.142288 4.715425 5.852146 6.820865 6.160667 7.344461 6.200374 6.017706 7.275948 6.144868 2.512042 2.493750 0.000000 7.304536 2.134959 4.876102 4.144729 6.355873 5.143582 6.848461 6.574153 4.669717 5.146499 2.802295 5.155720 2.839706 4.183068 1.107193 7.144162 7.186757 6.584862 7.944670 3.768806 5.554271 4.939729 5.639452 6.005504 4.379643 6.180729 2.293109 4.684757 0.000000 6.940642 2.045856 4.696896 4.466601 6.242198 5.736179 7.103715 7.028090 4.434341 4.481279 3.339930 6.085024 3.918183 5.325771 1.100273 7.434425 7.842048 6.999573 8.143848 3.420281 5.049150 5.047306 5.066208 5.154835 3.487092 7.171228 3.590521 5.992198 1.803855 0.000000 7.187343 2.133289 4.835272 4.122735 6.344876 5.116291 7.008411 6.542545 5.094094 4.623642 2.790048 5.131271 2.831123 4.165146 1.107044 6.842656 7.273538 7.030609 8.072047 4.296402 5.893772 5.652080 4.843845 5.541877 3.754096 6.156405 2.304001 4.671426 1.809349 1.804318 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8788616 0.5569689 0.3764782</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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 7114 LenP2D= 24251.</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= 182 RedAO= T EigKep= 4.80D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31.</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">-654.243532242527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.308022940043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064490697516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.480738715973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172715775930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.911412613626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.569326102347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.485190283599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.573777669973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548023963441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062833679842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548426117591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402154149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548501289807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075172216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548508017523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006727716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548416728767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091288756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548417145855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548417139677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548417403631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548417421718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548417422702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548417422849</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">-654.548417422880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.548417422880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.548417423</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.520347481228e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.584208394775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.248183794553e+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=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</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=  16653 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">-1.62217586e+00 9.11053336e-02 4.37450183e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062478504 -0.030272536 -0.026836757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001458292 -0.008999427 0.000004225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002536278 0.001768125 -0.005639100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003391051 0.002445404 0.002853322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051577983 0.027777168 0.024868308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000407809 0.010558862 -0.000036547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009271648 0.007938781 0.005654317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001519528 0.010796620 -0.003468246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263315 -0.013069005 0.007602159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620794 -0.013001491 -0.006529837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007388109 0.003186262 -0.000132742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053379 0.003274805 -0.000143827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310871 -0.002408640 0.000069556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010433159 0.006424599 0.000171589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010305606 -0.007899518 -0.000775287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002225706 -0.000919885 0.001813881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752877 -0.002441245 -0.000878589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004055322 -0.000824191 -0.000403649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000871974 -0.004414570 -0.001323910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000316449 0.001312615 -0.001041238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006280534 -0.000665843 -0.001560949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255171 0.005103834 0.006140707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000398603 0.005130669 -0.005108140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004227192 -0.000051065 0.000959298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193515 -0.000100668 0.000914530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139943 0.005888518 0.000021311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005370607 -0.003617400 0.000627833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003485449 0.002009357 0.000343122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007100576 -0.000229939 0.005647826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007105613 -0.004473799 0.000653269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007624545 -0.000226397 -0.004466438</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062478504</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011161036</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558674692279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558744527759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069835481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558739952873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004574886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558745517382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005564509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558765832813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020315431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766328256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000495443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766141136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766459555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766471906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766473036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766473166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766473189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558766473188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.558766473</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.512440198581e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.555254769312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.234186053586e+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=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">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 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 V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-18.796597 -18.748294 -9.979803 -9.966827 -9.956831 -9.923882 -9.917408 -9.916440 -9.909459 -9.908835 -9.906467 -9.903237 -9.899565 -9.880364 -9.869548 -0.971631 -0.944706 -0.789277 -0.740408 -0.720272 -0.678903 -0.668335 -0.635485 -0.609144 -0.598250 -0.553537 -0.540155 -0.521553 -0.472808 -0.458162 -0.436775 -0.435444 -0.418815 -0.415893 -0.402113 -0.387834 -0.382553 -0.369569 -0.367768 -0.363300 -0.354088 -0.336985 -0.335696 -0.330068 -0.321794 -0.315008 -0.301734 -0.297875 -0.290296 -0.283976 -0.274586 -0.267477 -0.217976 -0.195241 -0.190306 -0.059445 -0.038348 -0.028355 0.035234 0.082651 0.086346 0.090479 0.099812 0.104846 0.118814 0.131386 0.135009 0.137241 0.144776 0.147519 0.157450 0.158952 0.162649 0.164159 0.172213 0.176809 0.182882 0.188858 0.195259 0.197836 0.202612 0.215515 0.218297 0.226113 0.236676 0.246069 0.250258 0.252747 0.264290 0.285834 0.292680 0.300347 0.304672 0.309173 0.322817 0.332061 0.338357 0.344635 0.355403 0.360308 0.369851 0.372735 0.380647 0.385013 0.395487 0.402497 0.418192 0.419245 0.422377 0.430278 0.451679 0.458491 0.468925 0.478917 0.497618 0.506734 0.518703 0.534560 0.545365 0.556373 0.564993 0.578456 0.616583 0.621845 0.630176 0.653060 0.689589 0.696843 0.722120 0.753042 0.784334 0.789695 0.810484 0.846988 0.854950 0.871608 0.899972 0.912141 0.926471 0.945065 0.966356 0.970907 0.977428 1.004371 1.031414 1.044570 1.050866 1.079126 1.091384 1.115849 1.151351 1.155121 1.165619 1.190113 1.200058 1.208271 1.217229 1.236321 1.259877 1.290662 1.324305 1.336836 1.412051 1.432258 1.471871 1.718177 1.794843 22.316408 22.495075 22.510430 22.570524 22.592051 22.613993 22.644656 22.646133 22.675099 22.690145 22.730798 22.742460 22.806943 41.561881 41.565859</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.512440198581D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1754.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 10:08:51 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.156712 -0.295059 0.119367 0.152157 0.143835 0.340769 -0.565903 -0.584281 -0.784678 -0.780962 0.237915 -0.450416 -0.408414 -0.240579 -0.542665 0.239930 0.229895 0.237347 0.246694 0.273144 0.239890 0.216758 0.216132 0.248212 0.256621 0.242999 0.246044 0.227175 0.225904 0.241636 0.227245</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">1.13254 0.85913 0.97711 0.86146 1.11332 1.25703 0.99762 0.26163 0.39752 0.34065 1.13231 0.85937 0.94085 0.91156 1.11031 1.01358 1.30967 0.30315 0.23336 0.48360 1.17436 0.81383 0.71892 0.60424 0.84453 0.86586 0.86899 0.03131 0.00726 -0.00545 1.17435 0.81376 0.74323 0.48603 0.88492 0.90866 0.79813 -0.09862 -0.12697 0.23826 1.17471 0.81369 0.79239 0.37744 0.86674 0.87459 0.68476 0.06837 0.05338 0.12872 1.17439 0.81382 0.75198 0.44641 0.91061 0.90576 0.76336 -0.08568 -0.21647 0.20557 1.17424 0.81414 0.72357 0.66709 0.91603 0.86889 0.90424 0.17830 0.12050 0.18644 1.17424 0.81419 0.72045 0.68017 0.85936 0.90251 0.91812 0.10071 0.18724 0.22334 1.17426 0.81422 0.72335 0.72921 0.94522 0.89509 0.86117 0.23835 0.21552 0.15347 1.17424 0.81426 0.72283 0.72414 0.94821 0.90039 0.86000 0.22995 0.21959 0.15248 1.17445 0.81378 0.77022 0.37076 0.96435 0.74725 0.81671 -0.06826 -0.01159 0.20303 1.17435 0.81404 0.74803 0.55334 0.91132 0.93175 0.78469 0.06081 0.20408 0.25945 1.17430 0.81408 0.74461 0.54017 0.91755 0.92119 0.80614 0.13434 0.04963 0.28938 1.17440 0.81410 0.75293 0.54099 0.93634 0.91625 0.75614 0.08951 0.02623 0.24006 1.17435 0.81430 0.74774 0.68897 0.76922 0.90074 0.96450 0.09918 0.19355 0.18802 0.51057 0.24791 0.51368 0.25327 0.50692 0.25992 0.50939 0.24069 0.50687 0.22263 0.51006 0.25373 0.51158 0.27716 0.51084 0.27674 0.50776 0.24678 0.50880 0.24232 0.51658 0.24563 0.51636 0.24357 0.51629 0.25767 0.51170 0.26560 0.51302 0.24343 0.51150 0.26392</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.198006 -0.297764 0.076166 0.178255 0.165211 0.330242 -0.553430 -0.580341 -0.749855 -0.746090 0.219303 -0.441863 -0.391390 -0.246952 -0.540572 0.241519 0.233052 0.233154 0.249918 0.270493 0.236207 0.211257 0.212417 0.245464 0.248888 0.237784 0.240064 0.226037 0.222695 0.243551 0.224586</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">-1.71135970e+00 1.41863316e-01 5.00810773e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3498 0.3606 1.2729</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5466</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.3222 -79.0623 -91.4566</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.1902 3.0536 -1.1215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3752 8.8847 -3.5095 9.1902 3.0536 -1.1215</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-121.7075 13.0417 -25.9670 -21.4453 0.1299 12.3137 -0.7404 2.6253 -5.7291 1.1339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2355.0550 -1395.1993 -324.4524 -10.7201 100.9451 -36.9179 -3.5150 65.0478 -0.8701 -537.2842 -438.2670 -319.1216 -7.5524 12.8458 -13.4981</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">-654.5587665</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.572E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.373E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.9963114,6.6055566,-2.6092452,6.8326766,2.2702703,-0.8337995</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7113597 0.1418633 0.5008108</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.54397578"
                        y3="-0.28760539"
                        z3="-0.5436231">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001729 -0.000100628 -0.000158339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024270 -0.000036970 0.000010814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000123766 -0.000353396 -0.000068731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000103357 0.000230939 0.000093234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000202379 0.000054540 0.000207962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026606 0.000007147 -0.000016718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000110091 0.000176309 0.000091527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012464 -0.000038875 -0.000073004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000030015 0.000156392 -0.000085267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000073594 0.000086782 0.000058786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006658 -0.000261067 -0.000001228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028765 -0.000026544 0.000011274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000055647 0.000212037 -0.000018896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000064389 0.000037563 0.000000753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026997 -0.000090700 -0.000009022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000030165 -0.000012345 0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016970 -0.000012495 0.000026865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006446 -0.000073992 -0.000057733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000048817 0.000002234 -0.000055007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000033339 -0.000044432 0.000009598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000046295 -0.000060335 0.000003899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016071 0.000037471 0.000057546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000767 0.000060139 -0.000069943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000058443 -0.000043117 0.000006180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000031455 -0.000028403 0.000014380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000031003 0.000058511 0.000003654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000022882 0.000004978 0.000005605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016564 0.000007909 -0.000000654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000037810 0.000025201 0.000078308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000036897 0.000004395 0.000000210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000049854 0.000020749 -0.000066104</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.37826207"
                        y3="-1.98366522"
                        z3="0.2597959"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.1889174"
                        y3="-0.74960437"
                        z3="-0.03090385"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11482914"
                        y3="0.0747437"
                        z3="0.08775723"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.46256518"
                        y3="0.13771545"
                        z3="-0.05688915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.11581928"
                        y3="1.49809578"
                        z3="0.02761422"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.35785014"
                        y3="1.51769241"
                        z3="0.56982311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.19029381"
                        y3="2.27044798"
                        z3="-0.106048"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.40897766"
                        y3="-1.65677266"
                        z3="1.23412456"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17212158"
                        y3="-1.63203859"
                        z3="-1.31421287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38807617"
                        y3="-0.57354066"
                        z3="0.21068407"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.32887352"
                        y3="2.23114599"
                        z3="0.09138543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.59580486"
                        y3="0.15977956"
                        z3="0.2717271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.56240957"
                        y3="1.5685968"
                        z3="0.20908702"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66064469"
                        y3="-2.68330656"
                        z3="0.35496107"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.43206892"
                        y3="2.42824655"
                        z3="-1.17721312"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.0783455"
                        y3="3.27545827"
                        z3="0.3396644"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.14080274"
                        y3="1.41563019"
                        z3="1.65208872"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.32044758"
                        y3="2.04239967"
                        z3="0.45100543"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57090948"
                        y3="-2.36281032"
                        z3="1.33177186"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.35090399"
                        y3="-2.22143487"
                        z3="1.11948507"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.46831981"
                        y3="-1.05313812"
                        z3="2.15849857"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.99385006"
                        y3="-1.01424984"
                        z3="-2.21287821"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1503525"
                        y3="-2.1279556"
                        z3="-1.42940992"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.37692113"
                        y3="-2.38947433"
                        z3="-1.24322917"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.29356608"
                        y3="3.32578401"
                        z3="0.0504201"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.5564165"
                        y3="-0.35292868"
                        z3="0.3686825"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.49704688"
                        y3="2.13769722"
                        z3="0.25893457"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1971621"
                        y3="-2.42283635"
                        z3="1.28779553"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.40096164"
                        y3="-3.75245103"
                        z3="0.36471225"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.30565174"
                        y3="-2.46472099"
                        z3="-0.51781234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O2/c1-13(2)11(14)8-7-9-5-4-6-10(15-3)12(9)13/h4-6H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,14,12,13,8,7,6,11,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:31O1OCC3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s3;s2s4;s6;s11;s12s13;s2;s8;s8;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s15;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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263728</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16O2)]</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="3.54398"
                        y3="-0.28761"
                        z3="-0.54362"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.37826"
                        y3="-1.98367"
                        z3="0.2598"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.18892"
                        y3="-0.7496"
                        z3="-0.0309"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11483"
                        y3="0.07474"
                        z3="0.08776"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.46257"
                        y3="0.13772"
                        z3="-0.05689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.11582"
                        y3="1.4981"
                        z3="0.02761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.35785"
                        y3="1.51769"
                        z3="0.56982"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.19029"
                        y3="2.27045"
                        z3="-0.10605"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.40898"
                        y3="-1.65677"
                        z3="1.23413"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17212"
                        y3="-1.63204"
                        z3="-1.31421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38808"
                        y3="-0.57354"
                        z3="0.21068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.32887"
                        y3="2.23115"
                        z3="0.09139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.59581"
                        y3="0.15978"
                        z3="0.27173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.56241"
                        y3="1.5686"
                        z3="0.20909"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66065"
                        y3="-2.68331"
                        z3="0.35496"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.43207"
                        y3="2.42825"
                        z3="-1.17721"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.07835"
                        y3="3.27546"
                        z3="0.33966"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1408"
                        y3="1.41563"
                        z3="1.65209"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.32045"
                        y3="2.0424"
                        z3="0.45101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57091"
                        y3="-2.36281"
                        z3="1.33177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3509"
                        y3="-2.22144"
                        z3="1.11949"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.46832"
                        y3="-1.05314"
                        z3="2.1585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.99385"
                        y3="-1.01425"
                        z3="-2.21288"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.15035"
                        y3="-2.12796"
                        z3="-1.42941"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.37692"
                        y3="-2.38947"
                        z3="-1.24323"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.29357"
                        y3="3.32578"
                        z3="0.05042"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.55642"
                        y3="-0.35293"
                        z3="0.36868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.49705"
                        y3="2.1377"
                        z3="0.25894"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.19716"
                        y3="-2.42284"
                        z3="1.2878"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.40096"
                        y3="-3.75245"
                        z3="0.36471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.30565"
                        y3="-2.46472"
                        z3="-0.51781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C13H16O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H16O2/c1-13(2)11(14)8-7-9-5-4-6-10(15-3)12(9)13/h4-6H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,14,12,13,8,7,6,11,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:31O1OCC3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s3;s2s4;s6;s11;s12s13;s2;s8;s8;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s15;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-26189.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=000263728-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263728</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000446 0.000095 0.022932 0.007294</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.026068e-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">1015.2658832149</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.543976"
                                 y3="-0.287605"
                                 z3="-0.543623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.378262"
                                 y3="-1.983665"
                                 z3="0.259796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.188917"
                                 y3="-0.749604"
                                 z3="-0.030904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.114829"
                                 y3="0.074744"
                                 z3="0.087757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.462565"
                                 y3="0.137715"
                                 z3="-0.056889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.115819"
                                 y3="1.498096"
                                 z3="0.027614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.35785"
                                 y3="1.517692"
                                 z3="0.569823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.190294"
                                 y3="2.270448"
                                 z3="-0.106048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.408978"
                                 y3="-1.656773"
                                 z3="1.234125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.172122"
                                 y3="-1.632039"
                                 z3="-1.314213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.388076"
                                 y3="-0.573541"
                                 z3="0.210684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.328874"
                                 y3="2.231146"
                                 z3="0.091385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.595805"
                                 y3="0.15978"
                                 z3="0.271727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.56241"
                                 y3="1.568597"
                                 z3="0.209087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.660645"
                                 y3="-2.683307"
                                 z3="0.354961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.432069"
                                 y3="2.428247"
                                 z3="-1.177213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.078345"
                                 y3="3.275458"
                                 z3="0.339664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.140803"
                                 y3="1.41563"
                                 z3="1.652089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.320448"
                                 y3="2.0424"
                                 z3="0.451005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.570909"
                                 y3="-2.36281"
                                 z3="1.331772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.350904"
                                 y3="-2.221435"
                                 z3="1.119485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.46832"
                                 y3="-1.053138"
                                 z3="2.158499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.99385"
                                 y3="-1.01425"
                                 z3="-2.212878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.150352"
                                 y3="-2.127956"
                                 z3="-1.42941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.376921"
                                 y3="-2.389474"
                                 z3="-1.243229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.293566"
                                 y3="3.325784"
                                 z3="0.05042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.556417"
                                 y3="-0.352929"
                                 z3="0.368683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.497047"
                                 y3="2.137697"
                                 z3="0.258935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.197162"
                                 y3="-2.422836"
                                 z3="1.287796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.400962"
                                 y3="-3.752451"
                                 z3="0.364712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.305652"
                                 y3="-2.464721"
                                 z3="-0.517812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-13(2)11(14)8-7-9-5-4-6-10(15-3)12(9)13/h4-6H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,14,12,13,8,7,6,11,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:31O1OCC3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s3;s2s4;s6;s11;s12s13;s2;s8;s8;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.267877 0.000000 2.454104 2.863184 0.000000 3.730522 2.421344 1.547056 0.000000 1.259864 4.399147 1.552478 2.582218 0.000000 4.112072 3.710840 2.599599 1.424622 2.916478 0.000000 2.430176 5.129732 2.620669 2.903210 1.519233 2.532472 0.000000 3.503559 4.982851 3.020987 2.561644 2.483876 1.523261 1.544872 0.000000 3.097293 2.970670 1.572158 2.575713 2.448867 3.705924 3.379184 4.155352 0.000000 2.833197 3.017549 1.557516 2.556339 2.525497 3.641021 3.856987 4.085266 2.559441 0.000000 4.997587 1.411013 2.594274 1.434065 3.924910 2.437998 4.305136 3.851829 3.169280 3.162332 0.000000 5.521957 4.218463 3.903729 2.474669 4.333526 1.418778 3.785479 2.527198 4.890563 4.811952 2.807847 0.000000 6.209820 2.465139 3.904188 2.489240 5.069081 2.828606 5.145045 4.351112 4.501595 4.463529 1.414247 2.434788 0.000000 6.426508 3.744775 4.416345 2.870012 5.231495 2.454325 4.933729 3.830756 5.217819 5.148907 2.442912 1.405146 1.410604 0.000000 6.711495 1.463920 4.325185 3.762901 5.863025 4.905856 6.548271 6.291419 4.288185 4.310616 2.468068 5.098523 2.845044 4.255540 0.000000 3.498205 5.424751 3.387017 3.087397 2.750197 2.170886 2.176767 1.109392 4.743677 4.070905 4.346287 3.044831 4.844496 4.314706 6.725017 0.000000 4.422098 5.805142 4.043596 3.425156 3.452354 2.163890 2.186286 1.105096 5.023573 5.179540 4.573255 2.635704 4.817826 4.023123 7.034711 1.773077 0.000000 3.113046 5.086994 2.902893 3.054994 2.158055 2.781737 1.108524 2.173759 3.185894 4.361832 4.299702 3.890954 5.090974 4.921978 6.444977 3.087498 2.512018 0.000000 2.543260 6.190609 3.545553 3.975518 2.149824 3.504776 1.102738 2.213565 4.236847 4.607906 5.391762 4.667028 6.211155 5.906863 7.623320 2.523083 2.561221 1.796387 0.000000 4.081998 2.256580 2.200285 2.821255 3.429193 4.132677 4.339588 4.890608 1.100174 2.810110 2.880268 5.123687 4.185120 5.151123 3.391138 5.476388 5.747333 4.104117 5.267029 0.000000 2.815856 3.834355 2.199976 3.523739 2.638544 4.594760 3.779318 4.798537 1.104178 2.767634 4.185863 5.867132 5.555071 6.271668 5.090525 5.266747 5.695907 3.681854 4.423479 1.798175 0.000000 3.492256 3.545981 2.227933 2.840150 2.704551 3.682250 3.150289 4.031339 1.105606 3.533071 3.490415 4.783699 4.642003 5.188496 4.791508 4.821652 4.711368 2.608352 3.991024 1.789990 1.795389 0.000000 3.133300 3.561011 2.206604 2.776328 2.851743 3.544440 4.001831 3.907245 3.530863 1.105008 3.426580 4.608391 4.520756 5.018366 4.768111 3.621522 4.992415 4.707206 4.674659 3.816024 3.795199 4.397223 0.000000 2.472589 3.914761 2.186328 3.504958 2.667312 4.517378 4.163020 4.692436 2.804651 1.102786 4.198403 5.780969 5.536570 6.209614 5.161210 4.619364 5.785819 4.696033 4.721965 3.189659 2.558481 3.807032 1.786522 0.000000 3.864911 2.346153 2.195050 2.843539 3.484824 4.119592 4.741011 4.865144 2.781955 1.100496 2.920050 5.103044 4.198915 5.139573 3.444903 4.932356 5.923597 5.096368 5.583573 2.582435 3.083385 3.814276 1.792223 1.802252 0.000000 6.067230 5.314251 4.772643 3.458334 4.927862 2.174408 4.107531 2.703290 5.790576 5.702793 3.903761 1.095973 3.430508 2.173211 6.170156 3.121176 2.390012 4.243692 4.805899 6.121947 6.722849 5.589899 5.402840 6.617684 6.093294 0.000000 7.159061 2.723144 4.778621 3.479418 6.053923 3.921777 6.206306 5.444147 5.206164 5.179512 2.185254 3.422906 1.093182 2.169282 2.496649 5.916902 5.886175 6.101905 7.282558 4.690627 6.241110 5.379751 5.273209 6.241079 4.713483 4.330671 0.000000 7.490140 4.634099 5.511694 3.965410 6.294176 3.448957 5.895836 4.703403 6.278382 6.203777 3.435244 2.176644 2.173604 1.095402 4.893962 5.142288 4.715425 5.852146 6.820866 6.160666 7.344461 6.200374 6.017706 7.275948 6.144868 2.512043 2.493750 0.000000 7.304536 2.134960 4.876101 4.144729 6.355872 5.143583 6.848460 6.574153 4.669717 5.146499 2.802294 5.155720 2.839706 4.183068 1.107193 7.144162 7.186756 6.584861 7.944671 3.768806 5.554271 4.939729 5.639452 6.005503 4.379643 6.180729 2.293109 4.684757 0.000000 6.940642 2.045856 4.696896 4.466602 6.242198 5.736180 7.103715 7.028090 4.434342 4.481279 3.339930 6.085024 3.918183 5.325771 1.100272 7.434426 7.842048 6.999574 8.143849 3.420281 5.049151 5.047307 5.066208 5.154834 3.487093 7.171228 3.590521 5.992198 1.803855 0.000000 7.187343 2.133289 4.835272 4.122735 6.344876 5.116292 7.008411 6.542546 5.094095 4.623643 2.790048 5.131271 2.831123 4.165146 1.107044 6.842656 7.273538 7.030609 8.072047 4.296402 5.893773 5.652081 4.843845 5.541877 3.754096 6.156405 2.304001 4.671426 1.809349 1.804317 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.32786"
                                 y3="-1.065041"
                                 z3="-0.385666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.904931"
                                 y3="-1.452855"
                                 z3="0.081263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.903651"
                                 y3="-0.909088"
                                 z3="-0.037075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.155562"
                                 y3="0.218329"
                                 z3="-0.017532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.358441"
                                 y3="-0.370085"
                                 z3="0.019944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.205706"
                                 y3="1.594527"
                                 z3="-0.089028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.56302"
                                 y3="1.007672"
                                 z3="0.626575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.67006"
                                 y3="2.011384"
                                 z3="-0.136194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.803781"
                                 y3="-1.809825"
                                 z3="1.247596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.750586"
                                 y3="-1.791676"
                                 z3="-1.311228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.556244"
                                 y3="-0.086966"
                                 z3="0.020253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.785274"
                                 y3="2.609466"
                                 z3="-0.117089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.541833"
                                 y3="0.926832"
                                 z3="-0.010155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.150857"
                                 y3="2.280286"
                                 z3="-0.081593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.325516"
                                 y3="-1.806273"
                                 z3="0.091124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.014366"
                                 y3="2.076158"
                                 z3="-1.188813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.785305"
                                 y3="3.023443"
                                 z3="0.292398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.255879"
                                 y3="0.990928"
                                 z3="1.691568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.632387"
                                 y3="1.271297"
                                 z3="0.571914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.18958"
                                 y3="-2.280673"
                                 z3="1.291403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.578737"
                                 y3="-2.595182"
                                 z3="1.204392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.9516"
                                 y3="-1.216885"
                                 z3="2.168973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.793638"
                                 y3="-1.1721"
                                 z3="-2.225184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.577934"
                                 y3="-2.519612"
                                 z3="-1.352973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.21255"
                                 y3="-2.323685"
                                 z3="-1.290571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.472963"
                                 y3="3.65894"
                                 z3="-0.164248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.60481"
                                 y3="0.673763"
                                 z3="0.022744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.913355"
                                 y3="3.066456"
                                 z3="-0.102537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.839946"
                                 y3="-1.395955"
                                 z3="0.981561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.344515"
                                 y3="-2.905769"
                                 z3="0.127803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.835301"
                                 y3="-1.455454"
                                 z3="-0.826804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-13(2)11(14)8-7-9-5-4-6-10(15-3)12(9)13/h4-6H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,14,12,13,8,7,6,11,5,4,3,1,2/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:31O1OCC3C3C3CCCCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6s7;s3;s3;s2s4;s6;s11;s12s13;s2;s8;s8;s7;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8788615 0.5569688 0.3764782</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= 7503 NPrTT= 38038 LenC2= 7114 LenP2D= 24251.</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= 182 RedAO= T EigKep= 4.80D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31.</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">-654.267049741438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.302059173355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035009431917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.460753148910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158693975555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.889779009276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.570974139634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.505900379079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.616121369803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558179200068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052278820989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558645946396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000466746328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558740417285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094470889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558758681168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018263883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558807586736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048905568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558807342095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000244641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558807976258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000634163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558808050696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558808095864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558808097200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558808097287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558808097266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.558808097314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-654.558808097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.512437680221e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.555254076925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.234185617591e+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=141854155.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120472 IEndB=      120472 NGot=   939524096 MDV=   800734094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734094 LenY=   800700529</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=  16653 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523600 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=141742797.</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= 16653 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 2.75D+02 9.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 8.29D+01 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 2.57D-01 4.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 8.37D-05 7.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 9.11D-09 9.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.56D-12 1.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 1.03D-15 4.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 96 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 140.70 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">169.035 0.352 161.141 -1.958 -0.141 91.930</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.554 -5.277 302.645 -11.915 0.579 150.591</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">PT1918.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 10:17:00 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.79660 -18.74830 -9.97980 -9.96683 -9.95683 -9.92388 -9.91742 -9.91645 -9.90947 -9.90885 -9.90648 -9.90324 -9.89957 -9.88037 -9.86956 -0.97163 -0.94471 -0.78928 -0.74041 -0.72028 -0.67890 -0.66834 -0.63549 -0.60915 -0.59825 -0.55354 -0.54016 -0.52156 -0.47281 -0.45817 -0.43678 -0.43545 -0.41882 -0.41589 -0.40212 -0.38784 -0.38256 -0.36957 -0.36777 -0.36330 -0.35409 -0.33699 -0.33570 -0.33007 -0.32180 -0.31501 -0.30174 -0.29788 -0.29030 -0.28398 -0.27459 -0.26748 -0.21797 -0.19524 -0.19031</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.05945 -0.03834 -0.02835 0.03522 0.08265 0.08634 0.09048 0.09980 0.10485 0.11882 0.13139 0.13501 0.13722 0.14477 0.14751 0.15744 0.15895 0.16264 0.16414 0.17220 0.17681 0.18288 0.18884 0.19525 0.19783 0.20261 0.21551 0.21828 0.22611 0.23669 0.24602 0.25025 0.25275 0.26429 0.28582 0.29257 0.30033 0.30463 0.30917 0.32283 0.33204 0.33835 0.34462 0.35538 0.36031 0.36976 0.37275 0.38067 0.38498 0.39549 0.40247 0.41821 0.41925 0.42236 0.43018 0.45167 0.45848 0.46895 0.47893 0.49764 0.50672 0.51871 0.53456 0.54536 0.55636 0.56503 0.57847 0.61657 0.62186 0.63018 0.65308 0.68959 0.69684 0.72216 0.75307 0.78434 0.78969 0.81047 0.84699 0.85493 0.87163 0.89998 0.91213 0.92646 0.94505 0.96635 0.97091 0.97744 1.00434 1.03141 1.04458 1.05087 1.07913 1.09139 1.11586 1.15135 1.15512 1.16561 1.19010 1.20007 1.20827 1.21722 1.23633 1.25990 1.29066 1.32431 1.33683 1.41204 1.43225 1.47186 1.71818 1.79484 22.31640 22.49507 22.51044 22.57052 22.59205 22.61398 22.64465 22.64613 22.67509 22.69014 22.73080 22.74245 22.80693 41.56188 41.56585</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.198028 -0.297783 0.076616 0.178095 0.165106 0.330139 -0.553334 -0.580427 -0.750109 -0.746227 0.219771 -0.441979 -0.391586 -0.246960 -0.540643 0.241543 0.233066 0.233114 0.249910 0.270542 0.236233 0.211287 0.212448 0.245495 0.248885 0.237808 0.240125 0.226046 0.222704 0.243549 0.224594</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 O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.198028 -0.297783 0.076616 0.178095 0.165106 0.330139 -0.070311 -0.105818 -0.032046 -0.039399 0.219771 -0.204171 -0.151461 -0.020915 0.150205</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">-1.64963842e+00 5.78845575e-01 3.77422590e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69034802e+02 3.51521293e-01 1.61140918e+02 -1.95789212e+00 -1.40527447e-01 9.19298905e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.3380 0.0005 0.0007 0.0009 5.8934 17.5929 58.2917 67.3318 100.6222</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">58.2606 67.3147 100.6159 135.7153 182.1300 184.9845 212.0042 213.8832 237.3247 268.9298 272.5812 280.5503 313.5977 335.0426 360.9531 394.9477 412.1520 448.4343 518.1399 528.3726 550.1587 569.5897 587.4015 613.2912 715.1315 726.0779 744.5118 786.4969 801.3094 830.6077 873.5093 875.4718 926.6947 945.9637 962.9458 986.7388 992.0360 1025.5271 1051.5205 1066.5731 1101.0690 1111.5863 1118.9187 1127.6012 1146.3881 1158.3359 1186.4160 1190.6355 1222.9344 1235.8310 1247.6087 1272.8168 1294.8627 1347.0736 1362.0776 1370.2122 1381.5500 1433.7846 1444.3542 1449.3418 1455.2959 1461.3545 1468.5784 1469.0720 1473.0887 1477.9605 1482.4190 1493.6003 1589.5685 1601.9094 1625.7749 2961.8892 2970.3521 2987.1145 2989.3210 2996.8708 3041.3251 3051.0943 3081.2059 3084.0949 3092.2805 3118.8214 3120.8681 3123.0601 3124.3122 3146.5778 3171.4329</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.1126 3.0414 3.5647 3.0965 1.4597 2.0095 2.8503 2.1079 1.0693 2.6911 1.9280 1.6324 3.4236 3.4243 4.3089 4.6574 3.6173 3.0691 4.2058 3.8962 3.8991 3.6964 4.0669 3.9390 3.8220 4.5619 1.7622 2.3768 2.6872 2.0752 1.4888 2.9935 2.7934 1.6532 1.3216 1.6548 2.2971 1.6285 3.9095 2.8897 2.3187 1.2574 1.9238 2.1979 1.3855 1.3555 1.3781 1.4786 2.1202 3.7734 2.1150 2.0810 1.4907 1.6883 1.1726 7.5132 1.2088 1.3203 1.1670 1.7899 1.8234 1.0566 1.2106 1.0552 1.0586 1.0936 1.1417 1.0849 6.6478 6.8357 9.8698 1.0325 1.0660 1.0439 1.0536 1.0360 1.0961 1.1040 1.0996 1.0987 1.0982 1.0993 1.0997 1.0999 1.0868 1.0933 1.0958</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0102 0.0081 0.0213 0.0336 0.0285 0.0405 0.0755 0.0568 0.0355 0.1147 0.0844 0.0757 0.1984 0.2265 0.3308 0.4280 0.3620 0.3636 0.6653 0.6409 0.6953 0.7066 0.8268 0.8729 1.1516 1.4170 0.5755 0.8662 1.0166 0.8435 0.6693 1.3518 1.4134 0.8716 0.7220 0.9493 1.3319 1.0091 2.5469 1.9368 1.6563 0.9154 1.4191 1.6466 1.0728 1.0715 1.1429 1.2350 1.8683 3.3955 1.9396 1.9864 1.4726 1.8050 1.2817 8.3110 1.3594 1.5992 1.4344 2.2152 2.2753 1.3294 1.5383 1.3418 1.3535 1.4074 1.4782 1.4259 9.8967 10.3349 15.3702 5.3370 5.5414 5.4880 5.5470 5.4823 5.9735 6.0551 6.1509 6.1575 6.1871 6.3001 6.3107 6.3209 6.2503 6.3779 6.4940</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">3.6263 0.9602 6.7425 1.8341 0.2956 0.8353 0.8847 1.3638 0.6305 1.7291 0.2774 0.9401 1.6612 4.1574 5.4919 2.8501 2.1996 3.2345 2.6757 0.9424 1.6697 2.5441 1.5398 9.8234 4.0051 2.6201 33.1430 34.8581 8.4261 9.3284 0.0688 2.2846 4.2252 2.7958 0.6683 26.9661 38.8885 10.9081 67.6644 35.7011 14.4056 0.1098 0.1849 7.7560 4.8882 0.6711 6.4046 23.2907 117.7132 32.8653 11.9957 2.6387 4.3556 18.9925 20.9585 1.9851 27.0086 21.0235 18.0817 39.8146 40.3224 3.6494 17.4141 12.8131 8.1159 1.6062 11.6329 15.2893 37.7662 1.3140 146.1716 70.7182 21.9200 6.7272 42.1737 23.1028 23.0862 42.4131 21.7971 26.6935 29.8510 1.8575 20.4260 9.6349 5.8531 22.9517 17.5678</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 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 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.04 -0.14 0.35 0.00 0.00 -0.04 0.00 0.02 -0.04 -0.01 0.01 -0.02 0.01 -0.01 0.07 -0.02 0.01 -0.07 0.01 0.09 -0.14 -0.02 -0.01 -0.22 -0.05 -0.07 -0.11 0.06 0.11 -0.12 0.00 0.00 0.03 -0.02 0.01 0.02 -0.01 0.00 0.13 -0.02 0.00 0.14 0.00 -0.01 0.01 -0.09 -0.16 -0.25 0.02 0.05 -0.36 0.06 0.21 -0.12 0.01 0.08 -0.20 -0.05 -0.08 -0.18 -0.04 -0.06 -0.14 -0.08 -0.14 -0.06 0.10 0.18 -0.07 0.06 0.11 -0.13 0.06 0.12 -0.19 -0.03 0.01 0.00 0.00 0.00 0.19 -0.02 0.00 0.22 0.05 -0.07 0.06 0.01 -0.01 -0.07 -0.04 0.06 0.06 0.01 0.03 0.03 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.01 -0.04 -0.03 0.11 0.01 0.00 0.08 -0.01 -0.12 -0.12 0.02 0.11 -0.12 0.00 0.00 -0.02 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.01 0.27 0.07 0.03 0.11 -0.02 -0.02 0.12 -0.12 -0.07 0.09 -0.04 -0.02 0.20 0.00 -0.14 -0.18 0.01 -0.09 -0.18 -0.04 -0.19 -0.07 0.05 0.19 -0.06 0.01 0.10 -0.16 0.01 0.13 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               <property>
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</module>
