<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161301</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.2264"
                        y3="0.8537"
                        z3="-0.8248"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.9917"
                        y3="0.6014"
                        z3="1.3589"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4805"
                        y3="1.5015"
                        z3="-0.3964"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.7572"
                        y3="1.2170"
                        z3="-0.5477"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1255"
                        y3="0.3280"
                        z3="-0.0511"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1251"
                        y3="1.0685"
                        z3="-0.5322"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.3622"
                        y3="0.4999"
                        z3="-0.0251"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1325"
                        y3="-1.1915"
                        z3="-0.2370"/>
                  <atom elementType="C" id="a9" x3="1.3946" y3="0.8245" z3="0.2740"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5593"
                        y3="0.7343"
                        z3="1.3564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8302"
                        y3="-0.6263"
                        z3="0.4292"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6723"
                        y3="-0.9640"
                        z3="-0.3551"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4789"
                        y3="-1.8615"
                        z3="0.0039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.3613"
                        y3="-1.5604"
                        z3="-0.6939"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0793"
                        y3="-1.9628"
                        z3="-0.5657"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5231"
                        y3="1.4269"
                        z3="-0.3274"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3106"
                        y3="-0.4536"
                        z3="0.4213"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6514"
                        y3="0.8288"
                        z3="-0.2185"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.2403"
                        y3="-1.2646"
                        z3="0.9313"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0729"
                        y3="2.1509"
                        z3="-0.5380"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2999"
                        y3="0.8555"
                        z3="-1.5967"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2942"
                        y3="1.2975"
                        z3="1.2600"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1248"
                        y3="0.1213"
                        z3="2.1520"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.3411"
                        y3="1.7876"
                        z3="1.5649"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4895"
                        y3="-1.0137"
                        z3="1.3982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8781"
                        y3="-1.0651"
                        z3="-1.4283"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5556"
                        y3="-1.3124"
                        z3="0.1926"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5658"
                        y3="-2.8081"
                        z3="-0.5426"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5402"
                        y3="-2.1088"
                        z3="1.0721"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.9527"
                        y3="-2.4852"
                        z3="-0.6447"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5471"
                        y3="-1.1432"
                        z3="-1.6911"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.2517"
                        y3="-3.0311"
                        z3="-0.6930"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.2508"
                        y3="2.4639"
                        z3="-0.1003"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.7991"
                        y3="1.3890"
                        z3="-1.3862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.3979"
                        y3="1.1802"
                        z3="0.2828"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9579"
                        y3="-2.1947"
                        z3="1.4133"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.2973"
                        y3="-1.0260"
                        z3="0.8830"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 18 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/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-5481.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=000161301.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000161301</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="40">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 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 7 7 10 9 18 18 6 8 10 9 20 21 12 16 13 15 11 22 23 24 14 17 25 13 26 27 28 29 15 30 31 32 33 34 35 18 19 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4446 1.4334 1.4363 1.4386 1.4446 1.3621 1.2173 1.5309 1.5308 1.5278 1.5235 1.1004 1.0996 1.5323 1.516 1.5231 1.3462 1.5227 1.0982 1.0943 1.0957 1.5342 1.4905 1.0978 1.5358 1.0974 1.0962 1.0965 1.0982 1.5012 1.0988 1.0968 1.0896 1.0959 1.0948 1.0948 1.4731 1.335 1.085 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">5 7 9 1 1 1 6 6 8 5 5 5 9 9 20 1 1 1 2 2 12 5 5 13 3 3 3 6 6 11 2 2 2 5 5 23 9 9 9 14 14 17 7 7 7 13 13 26 8 8 8 12 12 28 11 11 11 15 15 30 8 8 14 7 7 7 33 33 34 11 11 18 3 3 4 17 17 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 10 18 6 8 10 8 10 10 9 20 21 20 21 21 2 12 16 12 16 16 13 15 15 6 11 22 11 22 22 5 23 24 23 24 24 14 17 25 17 25 25 13 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 14 32 32 33 34 35 34 35 35 18 19 19 4 17 17 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">102.4287 105.171 110.7399 106.1527 107.0185 100.3837 116.4667 113.1292 111.9953 115.9077 109.2963 109.9005 108.0752 110.4138 102.3596 108.4052 106.0217 110.1562 109.1003 110.2703 112.7209 114.9279 126.4974 118.5674 107.802 106.1867 106.4713 116.4167 109.2658 110.1825 105.0551 110.0193 106.6649 114.0831 111.9874 108.7281 114.7118 99.9739 109.7193 111.7302 109.661 110.7216 110.5301 109.6677 111.0454 108.6923 108.8826 107.9525 113.1341 111.7773 107.5935 109.0517 108.3975 106.6173 113.2021 108.37 112.4697 106.6817 110.0085 105.6446 128.1733 117.8076 113.8704 110.3036 111.3895 111.282 107.2048 107.2337 109.2564 109.4484 128.265 122.2533 126.0212 106.7261 127.2448 120.613 121.8707 117.5163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">7 7 7 5 5 5 10 10 10 7 7 7 18 18 18 9 9 1 1 1 8 8 8 10 10 10 1 1 6 6 10 10 1 1 1 6 6 6 8 8 8 5 5 5 20 20 20 21 21 21 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 12 12 12 5 5 5 15 15 15 5 5 13 13 3 3 3 6 6 6 22 22 22 9 9 9 17 17 17 25 25 25 9 9 14 14 25 25 7 7 7 26 26 26 27 27 27 11 11 30 30 31 31 11 11 19 19 11 11 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">5 5 5 7 7 7 7 7 7 10 10 10 9 9 9 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">6 8 10 2 12 16 1 12 16 5 23 24 6 11 22 4 17 9 20 21 9 20 21 9 20 21 13 15 13 15 13 15 2 23 24 2 23 24 2 23 24 3 11 22 3 11 22 3 11 22 13 26 27 13 26 27 13 26 27 33 34 35 33 34 35 33 34 35 12 28 29 12 28 29 14 32 14 32 14 17 25 14 17 25 14 17 25 15 30 31 15 30 31 15 30 31 18 19 18 19 18 19 8 28 29 8 28 29 8 28 29 8 32 8 32 8 32 3 4 3 4 36 37 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-160.1158 74.862 -42.1574 35.4463 -81.577 156.1827 -12.1182 102.9094 -132.7839 -14.7762 -137.9885 104.2511 -148.1405 -22.7063 94.71 -172.2665 8.696 171.791 49.4111 -62.1773 -69.2242 168.396 56.8076 62.658 -59.7218 -171.3102 -50.4421 130.5627 -168.9569 12.0479 58.6403 -120.3549 35.7305 156.2965 -79.6651 148.4252 -91.0088 33.0296 -77.531 43.035 167.0735 174.84 55.7333 -69.8387 -62.1368 178.7565 53.1845 49.0685 -70.0382 164.3898 60.8924 -58.9271 -178.1523 -55.6635 -175.483 65.2917 -178.5163 61.6642 -57.5611 -60.4375 58.4853 -179.3277 59.173 178.0958 -59.7172 -178.6306 -59.7078 62.4792 31.1451 154.7134 -88.559 -149.7746 -26.2063 90.5214 6.679 -178.0554 -172.2835 2.9821 -93.8654 25.7875 142.1898 26.1125 145.7653 -97.8324 151.2209 -89.1262 27.2761 -77.8926 163.9805 47.5676 169.2362 51.1093 -65.3036 46.0833 -72.0436 171.5435 -21.3118 156.6037 100.4932 -81.5913 -136.958 40.9576 -35.2967 -160.3517 83.9452 85.1078 -39.9471 -155.6502 -157.5295 77.4156 -38.2875 42.589 -132.8319 161.6932 -13.7278 -84.1823 100.3967 9.0672 -169.9549 -168.9976 11.9803 1.1751 -178.8124 178.8508 -1.1366</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 10295 LenP2D= 34118.</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= 226 RedAO= T EigKep= 7.86D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 10 out of a maximum of 222</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="105">0.00118 0.00414 0.00545 0.00579 0.00932 0.00981 0.01133 0.01279 0.01595 0.01654 0.01752 0.02742 0.02803 0.02873 0.03019 0.03390 0.03804 0.04017 0.04041 0.04060 0.04220 0.04404 0.04440 0.05013 0.05114 0.05156 0.05555 0.05630 0.05741 0.05785 0.05820 0.05869 0.05913 0.06385 0.07100 0.07839 0.08045 0.08685 0.08782 0.08975 0.09413 0.09465 0.09668 0.10070 0.10893 0.11153 0.11995 0.12385 0.12731 0.13049 0.15006 0.15747 0.15826 0.15974 0.16005 0.16009 0.16022 0.16224 0.18630 0.18909 0.19510 0.21831 0.22811 0.24115 0.24976 0.25982 0.26249 0.26532 0.27582 0.27955 0.28267 0.29030 0.29177 0.29612 0.30058 0.31101 0.31835 0.32358 0.33182 0.33661 0.33748 0.33822 0.33885 0.33919 0.33938 0.33952 0.34026 0.34059 0.34132 0.34149 0.34191 0.34232 0.34288 0.34316 0.34360 0.34879 0.35312 0.35441 0.36063 0.37999 0.39469 0.48300 0.53955 0.59047 0.96733</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02491741D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00086522 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000073 0.00000067</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 R33 R34 R35 R36 R37 R38 R39 R40 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="243">2.85779 2.78186 2.83909 2.80123 2.84412 2.67670 2.35004 2.89690 2.89300 2.95096 2.89258 2.08740 2.08524 2.91524 2.87016 2.89242 2.57432 2.95708 2.09154 2.08819 2.09121 2.94550 2.87487 2.08697 2.93169 2.09009 2.08845 2.08804 2.09623 2.87655 2.08895 2.09483 2.07946 2.08182 2.08493 2.08450 2.83697 2.56153 2.07079 2.07130 1.80487 1.86607 1.92528 1.82280 1.86830 1.74401 2.04123 2.00099 1.94982 2.00330 1.88007 1.90386 1.89517 1.91334 1.86277 1.82145 1.88899 1.91057 1.90666 1.90556 2.02014 1.97681 2.19636 2.10999 1.85519 1.84842 1.84195 2.04513 1.93673 1.92181 1.83946 1.89386 1.90090 1.97380 1.93204 1.92060 1.98090 1.79374 1.91453 1.95899 1.87586 1.94019 1.92331 1.87843 1.91665 1.93177 1.92329 1.88958 1.97630 1.92060 1.89524 1.92799 1.87557 1.86388 1.97798 1.87899 1.91300 1.89363 1.95039 1.84340 2.24774 2.03017 2.00370 1.91502 1.92863 1.91737 1.90344 1.89912 1.89989 1.90545 2.25237 2.12523 2.13331 1.88806 2.26176 2.13448 2.09123 2.05747 -2.84079 1.26691 -0.76678 0.71342 -1.31580 2.75122 -0.35668 1.66020 -2.39795 -0.12598 -2.24497 1.94757 -2.46551 -0.27831 1.75962 -3.05032 0.10181 3.03323 0.92022 -1.09539 -1.18929 2.98089 0.96527 1.14308 -0.96994 -2.98555 -0.98364 2.16431 -3.01952 0.12843 0.90883 -2.22640 0.54115 2.60730 -1.51149 2.47893 -1.73811 0.42629 -1.43028 0.63587 2.80026 -3.10401 1.11789 -1.10982 -0.99930 -3.06058 0.99490 1.02969 -1.03160 3.02388 1.04155 -1.06647 -3.11980 -0.93160 -3.03962 1.19023 -3.09039 1.08478 -0.96855 -0.94014 1.15935 -3.02725 1.04381 -3.13989 -1.04330 -3.08001 -0.98053 1.11607 0.71841 2.88558 -1.36324 -2.42919 -0.26202 1.77235 0.12654 -3.07909 -3.00824 0.06931 -1.78919 0.33055 2.39558 0.27575 2.39548 -1.82267 2.51065 -1.65280 0.41223 -1.27961 2.90930 0.91238 2.97910 0.88484 -1.11208 0.84057 -1.25370 3.03256 -0.27985 2.87979 1.85474 -1.26880 -2.32676 0.83289 -0.72116 -2.88429 1.37176 1.35458 -0.80856 -2.83569 -2.83903 1.28102 -0.74612 0.80568 -2.27268 2.89159 -0.18677 -1.36617 1.83865 0.12274 -3.00729 -3.03535 0.11781 -0.02403 3.11972 3.13762 -0.00182</array>
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                     </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">0.000098 0.000014 0.005894 0.000865</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.131949e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 7 7 10 9 18 18 6 8 10 9 20 21 12 16 13 15 11 22 23 24 14 17 25 13 26 27 28 29 15 30 31 32 33 34 35 18 19 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5123 1.4721 1.5024 1.4823 1.505 1.4164 1.2436 1.533 1.5309 1.5616 1.5307 1.1046 1.1035 1.5427 1.5188 1.5306 1.3623 1.5648 1.1068 1.105 1.1066 1.5587 1.5213 1.1044 1.5514 1.106 1.1052 1.1049 1.1093 1.5222 1.1054 1.1085 1.1004 1.1017 1.1033 1.1031 1.5013 1.3555 1.0958 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">5 7 9 1 1 1 6 6 8 5 5 5 9 9 20 1 1 1 2 2 12 5 5 13 3 3 3 6 6 11 2 2 2 5 5 23 9 9 9 14 14 17 7 7 7 13 13 26 8 8 8 12 12 28 11 11 11 15 15 30 8 8 14 7 7 7 33 33 34 11 11 18 3 3 4 17 17 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 10 18 6 8 10 8 10 10 9 20 21 20 21 21 2 12 16 12 16 16 13 15 15 6 11 22 11 22 22 5 23 24 23 24 24 14 17 25 17 25 25 13 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 14 32 32 33 34 35 34 35 35 18 19 19 4 17 17 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">103.4117 106.9181 110.3107 104.439 107.0454 99.9245 116.9538 114.6483 111.7166 114.7806 107.7198 109.083 108.5854 109.6262 106.7291 104.3615 108.2309 109.4678 109.2438 109.1803 115.7455 113.2631 125.8424 120.8935 106.2947 105.9065 105.5362 117.1772 110.9666 110.1117 105.3932 108.5101 108.9134 113.0904 110.6978 110.0423 113.4972 102.774 109.6944 112.2419 107.4788 111.1646 110.1973 107.6262 109.8157 110.6824 110.1965 108.2649 113.2338 110.0423 108.589 110.4656 107.4624 106.7923 113.3301 107.6583 109.6071 108.4972 111.7491 105.6191 128.786 116.3202 114.8034 109.7224 110.5022 109.857 109.0593 108.8116 108.8559 109.174 129.0512 121.7667 122.2294 108.1781 129.5892 122.2967 119.8188 117.8844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">7 7 7 5 5 5 10 10 10 7 7 7 18 18 18 9 9 1 1 1 8 8 8 10 10 10 1 1 6 6 10 10 1 1 1 6 6 6 8 8 8 5 5 5 20 20 20 21 21 21 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 12 12 12 5 5 5 15 15 15 5 5 13 13 3 3 3 6 6 6 22 22 22 9 9 9 17 17 17 25 25 25 9 9 14 14 25 25 7 7 7 26 26 26 27 27 27 11 11 30 30 31 31 11 11 19 19 11 11 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">5 5 5 7 7 7 7 7 7 10 10 10 9 9 9 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">6 8 10 2 12 16 1 12 16 5 23 24 6 11 22 4 17 9 20 21 9 20 21 9 20 21 13 15 13 15 13 15 2 23 24 2 23 24 2 23 24 3 11 22 3 11 22 3 11 22 13 26 27 13 26 27 13 26 27 33 34 35 33 34 35 33 34 35 12 28 29 12 28 29 14 32 14 32 14 17 25 14 17 25 14 17 25 15 30 31 15 30 31 15 30 31 18 19 18 19 18 19 8 28 29 8 28 29 8 28 29 8 32 8 32 8 32 3 4 3 4 36 37 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-162.7655 72.5885 -43.9334 40.876 -75.3897 157.6333 -20.4361 95.1224 -137.3925 -7.2183 -128.6271 111.5877 -141.2635 -15.9458 100.8189 -174.7705 5.8332 173.7915 52.7248 -62.7613 -68.1411 170.7922 55.3061 65.4934 -55.5733 -171.0595 -56.3585 124.006 -173.0058 7.3587 52.072 -127.5635 31.0059 149.3874 -86.6019 142.0323 -99.5861 24.4245 -81.9489 36.4326 160.4433 -177.8465 64.0504 -63.5878 -57.2554 -175.3585 57.0033 58.9967 -59.1063 173.2554 59.6764 -61.104 -178.7516 -53.3769 -174.1573 68.1951 -177.066 62.1535 -55.494 -53.8661 66.4257 -173.4485 59.806 -179.9022 -59.7764 -176.4718 -56.1799 63.9458 41.162 165.3315 -78.1077 -139.1822 -15.0128 101.548 7.2502 -176.4189 -172.3597 3.9713 -102.5129 18.939 137.2569 15.799 137.2509 -104.4312 143.8495 -94.6986 23.6193 -73.3165 166.6909 52.2757 170.6901 50.6974 -63.7178 48.161 -71.8317 173.7532 -16.0345 165.0 106.2688 -72.6967 -133.3137 47.7208 -41.3192 -165.2576 78.5961 77.6115 -46.3269 -162.4732 -162.6646 73.397 -42.7493 46.1622 -130.2149 165.6758 -10.7013 -78.2759 105.347 7.0323 -172.305 -173.9126 6.7501 -1.3769 178.7467 179.7724</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.2264"
                                 y3="0.8537"
                                 z3="-0.8248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.9917"
                                 y3="0.6014"
                                 z3="1.3589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4805"
                                 y3="1.5015"
                                 z3="-0.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.7572"
                                 y3="1.2170"
                                 z3="-0.5477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.1255"
                                 y3="0.3280"
                                 z3="-0.0511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.1251"
                                 y3="1.0685"
                                 z3="-0.5322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.3622"
                                 y3="0.4999"
                                 z3="-0.0251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1325"
                                 y3="-1.1915"
                                 z3="-0.2370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.3946" y3="0.8245" z3="0.2740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5593"
                                 y3="0.7343"
                                 z3="1.3564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8302"
                                 y3="-0.6263"
                                 z3="0.4292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6723"
                                 y3="-0.9640"
                                 z3="-0.3551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4789"
                                 y3="-1.8615"
                                 z3="0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.3613"
                                 y3="-1.5604"
                                 z3="-0.6939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.0793"
                                 y3="-1.9628"
                                 z3="-0.5657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5231"
                                 y3="1.4269"
                                 z3="-0.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3106"
                                 y3="-0.4536"
                                 z3="0.4213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.6514"
                                 y3="0.8288"
                                 z3="-0.2185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.2403"
                                 y3="-1.2646"
                                 z3="0.9313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.0729"
                                 y3="2.1509"
                                 z3="-0.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.2999"
                                 y3="0.8555"
                                 z3="-1.5967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.2942"
                                 y3="1.2975"
                                 z3="1.2600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.1248"
                                 y3="0.1213"
                                 z3="2.1520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.3411"
                                 y3="1.7876"
                                 z3="1.5649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4895"
                                 y3="-1.0137"
                                 z3="1.3982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8781"
                                 y3="-1.0651"
                                 z3="-1.4283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.5556"
                                 y3="-1.3124"
                                 z3="0.1926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.5658"
                                 y3="-2.8081"
                                 z3="-0.5426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5402"
                                 y3="-2.1088"
                                 z3="1.0721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.9527"
                                 y3="-2.4852"
                                 z3="-0.6447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.5471"
                                 y3="-1.1432"
                                 z3="-1.6911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.2517"
                                 y3="-3.0311"
                                 z3="-0.6930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.2508"
                                 y3="2.4639"
                                 z3="-0.1003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.7991"
                                 y3="1.3890"
                                 z3="-1.3862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.3979"
                                 y3="1.1802"
                                 z3="0.2828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.9579"
                                 y3="-2.1947"
                                 z3="1.4133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.2973"
                                 y3="-1.0260"
                                 z3="0.8830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.327635 0.000000 4.770543 5.816892 0.000000 6.998531 8.003720 2.299390 0.000000 1.444629 2.354899 3.807830 5.970184 0.000000 2.379350 3.675443 2.398716 4.634506 1.530947 0.000000 1.433435 1.436325 5.939546 8.167741 2.243447 3.569554 0.000000 2.392691 3.036118 4.509038 6.370712 1.530846 2.603133 2.806652 0.000000 3.784158 4.523982 1.444626 3.483723 2.589036 1.523524 4.777235 3.272860 0.000000 2.284056 1.438554 4.469999 6.614890 1.527848 2.552588 2.283404 2.535703 3.147261 0.000000 4.496545 5.061848 2.373192 3.594359 3.142855 2.589209 5.332517 3.088829 1.522713 3.768241 0.000000 2.369658 2.418985 6.628525 8.709209 2.871911 4.310762 1.532340 2.552702 5.409988 3.205967 5.568364 0.000000 2.850055 2.857423 6.005469 7.883056 2.574612 3.956402 2.521363 1.523065 4.721393 3.068077 4.502770 1.535770 0.000000 4.326269 5.275981 3.273583 4.389472 3.188012 2.909545 5.196497 2.562008 2.574041 4.242556 1.534198 5.080119 3.914680 0.000000 3.551034 4.331429 4.310756 5.788194 2.570430 3.038368 4.139393 1.346171 3.262900 3.627563 2.534216 3.735184 2.468357 1.501229 0.000000 2.418842 2.422859 7.004337 9.285287 3.581565 4.666493 1.516049 4.284899 5.978607 3.478360 6.719561 2.537919 3.886140 6.609421 5.594123 0.000000 5.824102 6.458413 2.275987 2.412989 4.529133 3.656961 6.755346 4.551812 2.307876 5.099161 1.490460 7.044444 5.972831 2.503687 3.839697 8.090963 0.000000 5.909040 6.831594 1.362050 1.217319 4.805996 3.548331 7.023971 5.193039 2.309918 5.444321 2.419422 7.541178 6.698340 3.343477 4.672441 8.197075 1.473105 0.000000 7.027751 7.481084 3.537088 2.934785 5.682719 4.951773 7.862962 5.498841 3.590876 6.149120 2.543249 8.022121 6.809112 3.319249 4.624655 9.253414 1.334977 2.459912 0.000000 2.530325 3.810325 2.638489 4.919566 2.160556 1.100376 3.715960 3.519232 2.138279 2.793724 3.502871 4.763584 4.709761 3.981832 4.113798 4.513625 4.376271 3.964901 5.694574 0.000000 2.641595 4.431114 2.571586 4.593322 2.167695 1.099584 4.000919 2.844427 2.167683 3.491721 2.939697 4.542084 4.203063 2.788941 3.024825 5.019856 3.853619 3.623907 5.139296 1.714026 0.000000 4.115577 4.343187 2.047580 3.907253 2.917852 2.152026 4.895887 3.784839 1.098183 2.910146 2.162991 5.691138 5.078716 3.462632 3.981110 6.031381 2.799221 2.821708 3.918151 2.414551 3.056915 0.000000 3.257495 2.084423 4.625741 6.564058 2.212775 3.108757 3.144688 2.725954 3.220054 1.094321 3.501281 3.735396 3.221710 4.136176 3.580843 4.404595 4.795686 5.378839 5.674075 3.530137 4.076956 2.833844 0.000000 2.714147 2.043034 4.305018 6.479037 2.188235 2.657946 2.875955 3.487893 3.174593 1.095684 4.144137 4.085608 4.128830 4.859449 4.494118 3.719681 5.288583 5.387473 6.392918 2.482440 3.682038 2.697771 1.779895 0.000000 4.715594 4.763533 3.244827 4.409128 3.277019 3.150173 5.277856 3.095218 2.156806 3.514603 1.097778 5.451670 4.290808 2.166148 2.686788 6.714580 2.141133 3.268384 2.801401 4.025501 3.725384 2.323550 2.948051 3.985896 0.000000 2.602714 3.366216 6.934266 8.975068 3.378493 4.623944 2.164335 2.995579 5.854040 4.045890 6.018932 1.097421 2.154811 5.313754 3.997602 2.799655 7.447977 7.857725 8.456709 5.061110 4.601385 6.289795 4.669770 4.851135 6.066537 0.000000 3.339501 2.732887 7.600767 9.678541 3.809972 5.301224 2.180832 3.452070 6.322804 3.810673 6.426909 1.096165 2.156340 5.988079 4.586426 2.788408 7.916246 8.491678 8.826994 5.711639 5.610460 6.493926 4.202991 4.671854 6.171380 1.774114 0.000000 3.688307 3.927058 6.637708 8.356302 3.485851 4.719012 3.441645 2.182003 5.435751 4.143409 5.002945 2.158750 1.096479 4.123319 2.626356 4.670392 6.403503 7.210108 7.132866 5.550338 4.769206 5.916495 4.233053 5.202106 4.840665 2.354707 2.595562 0.000000 3.531729 2.762479 6.355957 8.181488 3.033307 4.446666 2.947007 2.129977 4.972310 3.020962 4.659563 2.151538 1.098165 4.317546 2.959685 4.288551 6.115152 6.973597 6.834302 5.179289 4.896502 5.132330 2.853574 4.106413 4.188564 3.021802 2.338720 1.759810 0.000000 5.352155 6.163490 4.029144 4.645526 4.212098 3.997695 6.127225 3.370213 3.479885 5.167565 2.150297 5.834256 4.522031 1.098831 2.099563 7.572397 2.666017 3.748310 3.034263 5.060421 3.846860 4.286062 4.907788 5.829946 2.559943 6.052185 6.665921 4.531173 4.824441 0.000000 4.356304 5.739933 3.089000 4.145196 3.463643 2.873456 5.438434 3.049098 2.785088 4.739408 2.200682 5.390653 4.426924 1.096807 2.140898 6.731450 2.836849 3.238119 3.760990 3.847744 2.357800 3.837964 4.848446 5.247173 3.092550 5.432123 6.389045 4.583327 5.027293 1.749408 0.000000 4.359872 4.991287 5.300693 6.569364 3.529747 4.120019 4.752816 2.089946 4.302446 4.481974 3.372937 4.010933 2.610374 2.182826 1.089583 6.184843 4.535984 5.509825 5.092832 5.187400 4.028225 4.994076 4.335199 5.431830 3.387447 4.190060 4.718238 2.329680 3.033718 2.271501 2.792141 0.000000 2.686231 2.680206 6.806195 9.104888 3.785761 4.613261 2.156980 4.806707 5.890524 3.515347 6.841657 3.485697 4.675422 6.931307 6.100302 1.095943 8.121493 8.070458 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6.838162 6.507619 2.888006 4.068772 4.780878 9.559095 9.867378 10.009944 0.000000 7.940775 8.460640 3.994932 2.714712 6.630099 5.756855 8.839681 6.528715 4.361915 7.094768 3.519443 9.054858 7.870207 4.273674 5.646605 10.194216 2.118439 2.713406 1.084671 6.399295 5.887526 4.643877 6.646053 7.242216 3.842515 9.462114 9.881210 8.187586 7.914204 3.955943 4.550135 6.107013 10.213349 10.626325 10.936858 1.855012 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0091051 0.2237990 0.2019406</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.00241 -9.97959 -9.97692 -9.95353 -9.93116 -9.93013 -9.91829 -9.91728 -9.91528 -9.91220 -9.90682 -9.90353 -9.89460 -9.88556 -1.03888 -1.02963 -0.96188 -0.93097 -0.79395 -0.76566 -0.74902 -0.72205 -0.70614 -0.66350 -0.64342 -0.62656 -0.61533 -0.57576 -0.57344 -0.54370 -0.52957 -0.51625 -0.50252 -0.47238 -0.45143 -0.44765 -0.44291 -0.42808 -0.42704 -0.41072 -0.41010 -0.39889 -0.39267 -0.38487 -0.38082 -0.37612 -0.36730 -0.35873 -0.35120 -0.34979 -0.34324 -0.33718 -0.32633 -0.32136 -0.31690 -0.30218 -0.30114 -0.29236 -0.29111 -0.25983 -0.25582 -0.23354 -0.22885 -0.22526 -0.20848</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.09038 -0.03594 0.02206 0.04244 0.05720 0.07155 0.07860 0.08335 0.09311 0.09424 0.09999 0.11018 0.11263 0.11990 0.12624 0.12908 0.13276 0.13552 0.14476 0.14540 0.14996 0.15336 0.15974 0.16787 0.17510 0.17702 0.18516 0.19389 0.19794 0.19946 0.20314 0.20898 0.21705 0.21948 0.22726 0.23195 0.24312 0.24470 0.25276 0.26347 0.26536 0.26709 0.27682 0.28320 0.29541 0.30499 0.30763 0.31385 0.31765 0.32293 0.33386 0.34080 0.34881 0.35223 0.36301 0.36997 0.37432 0.38121 0.39813 0.39969 0.40938 0.41479 0.41846 0.42692 0.43698 0.44505 0.45103 0.46301 0.46441 0.47773 0.48738 0.49339 0.50528 0.50811 0.53106 0.54562 0.55547 0.56440 0.57363 0.58503 0.60286 0.61983 0.63936 0.65012 0.69192 0.71663 0.72603 0.76080 0.76476 0.78189 0.79907 0.80447 0.83302 0.83895 0.86668 0.87094 0.88591 0.89449 0.91365 0.92056 0.92595 0.94645 0.95271 0.96506 0.98082 1.00329 1.01169 1.02541 1.04312 1.06065 1.06416 1.08788 1.09677 1.10635 1.10660 1.12586 1.14217 1.15123 1.16690 1.16869 1.19450 1.22320 1.23037 1.23470 1.24940 1.25989 1.28799 1.30183 1.35474 1.39307 1.41371 1.48966 1.57627 1.69187 1.80116 1.81408 1.88879 22.34837 22.43231 22.51749 22.53038 22.53502 22.57553 22.61042 22.63438 22.63898 22.64987 22.66705 22.69616 22.71315 22.71506 22.76599 41.53692 41.55863 41.57711 41.61694</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="226">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|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|V|V|V|V|V|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="226">-18.81021 -18.78018 -18.77405 -18.75723 -10.02501 -10.00241 -9.97959 -9.97692 -9.95353 -9.93116 -9.93013 -9.91829 -9.91728 -9.91528 -9.91220 -9.90682 -9.90353 -9.89460 -9.88556 -1.03888 -1.02963 -0.96188 -0.93097 -0.79395 -0.76566 -0.74902 -0.72205 -0.70614 -0.66350 -0.64342 -0.62656 -0.61533 -0.57576 -0.57344 -0.54370 -0.52957 -0.51625 -0.50252 -0.47238 -0.45143 -0.44765 -0.44291 -0.42808 -0.42704 -0.41072 -0.41010 -0.39889 -0.39267 -0.38487 -0.38082 -0.37612 -0.36730 -0.35873 -0.35120 -0.34979 -0.34324 -0.33718 -0.32633 -0.32136 -0.31690 -0.30218 -0.30114 -0.29236 -0.29111 -0.25983 -0.25582 -0.23354 -0.22885 -0.22526 -0.20848 -0.09038 -0.03594 0.02206 0.04244 0.05720 0.07155 0.07860 0.08335 0.09311 0.09424 0.09999 0.11018 0.11263 0.11990 0.12624 0.12908 0.13276 0.13552 0.14476 0.14540 0.14996 0.15336 0.15974 0.16787 0.17510 0.17702 0.18516 0.19389 0.19794 0.19946 0.20314 0.20898 0.21705 0.21948 0.22726 0.23195 0.24312 0.24470 0.25276 0.26347 0.26536 0.26709 0.27682 0.28320 0.29541 0.30499 0.30763 0.31385 0.31765 0.32293 0.33386 0.34080 0.34881 0.35223 0.36301 0.36997 0.37432 0.38121 0.39813 0.39969 0.40938 0.41479 0.41846 0.42692 0.43698 0.44505 0.45103 0.46301 0.46441 0.47773 0.48738 0.49339 0.50528 0.50811 0.53106 0.54562 0.55547 0.56440 0.57363 0.58503 0.60286 0.61983 0.63936 0.65012 0.69192 0.71663 0.72603 0.76080 0.76476 0.78189 0.79907 0.80447 0.83302 0.83895 0.86668 0.87094 0.88591 0.89449 0.91365 0.92056 0.92595 0.94645 0.95271 0.96506 0.98082 1.00329 1.01169 1.02541 1.04312 1.06065 1.06416 1.08788 1.09677 1.10635 1.10660 1.12586 1.14217 1.15123 1.16690 1.16869 1.19450 1.22320 1.23037 1.23470 1.24940 1.25989 1.28799 1.30183 1.35474 1.39307 1.41371 1.48966 1.57627 1.69187 1.80116 1.81408 1.88879 22.34837 22.43231 22.51749 22.53038 22.53502 22.57553 22.61042 22.63438 22.63898 22.64987 22.66705 22.69616 22.71315 22.71506 22.76599 41.53692 41.55863 41.57711 41.61694</array>
                     <matrix cols="226"
                             dataType="xsd:double"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  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="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13238 0.85923 0.94268 0.95478 0.96243 1.29539 1.17229 0.14640 0.41898 0.36414 1.13233 0.85932 0.94302 0.91384 1.00917 1.36810 1.06344 0.22955 0.45795 0.26573 1.13230 0.85930 0.94791 0.88979 1.00485 1.23288 1.21754 0.12961 0.37436 0.39336 1.13248 0.85918 0.97674 0.83803 1.09314 1.24686 1.05662 0.23934 0.39831 0.35382 1.17438 0.81361 0.73579 0.58910 0.82405 0.88719 0.83913 0.01859 0.04676 -0.01502 1.17420 0.81408 0.72225 0.67521 0.85876 0.92820 0.91543 0.09086 0.21413 0.21130 1.17453 0.81377 0.76708 0.39527 0.83259 0.93893 0.70364 -0.04795 0.07068 0.00305 1.17439 0.81391 0.75425 0.33274 0.91789 0.88134 0.78209 -0.10222 -0.27943 0.15704 1.17437 0.81396 0.74406 0.55689 0.80318 0.87304 0.90310 -0.00765 0.07019 0.15381 1.17433 0.81402 0.74522 0.60560 0.72208 0.97412 0.93137 0.07649 0.21950 0.14082 1.17421 0.81396 0.72363 0.63029 0.88199 0.87776 0.91586 0.06391 0.01780 0.18995 1.17424 0.81412 0.72712 0.59817 0.89548 0.86095 0.93130 0.14343 0.06057 0.22922 1.17420 0.81414 0.72018 0.68023 0.86171 0.90282 0.93324 0.11730 0.18228 0.23989 1.17422 0.81410 0.72525 0.65399 0.89050 0.90754 0.90000 0.13302 0.17689 0.15588 1.17437 0.81396 0.74314 0.57315 0.90146 0.92943 0.78480 0.07582 0.18618 0.24088 1.17417 0.81422 0.72802 0.68964 0.89831 0.91135 0.93719 0.17772 0.20176 0.22605 1.17434 0.81385 0.75838 0.35176 0.92211 0.88553 0.81288 -0.19999 0.00635 0.14923 1.17447 0.81387 0.80244 0.19552 0.84263 0.87863 0.79059 0.07242 0.17270 0.16346 1.17439 0.81408 0.75260 0.66406 0.96637 0.89497 0.76879 0.21903 0.23017 0.23104 0.51123 0.23220 0.51147 0.23740 0.52381 0.22355 0.51983 0.25370 0.52031 0.25417 0.51659 0.20935 0.51498 0.25998 0.51675 0.26266 0.51699 0.25004 0.51514 0.24580 0.51706 0.24569 0.51329 0.23554 0.52151 0.25102 0.51081 0.25112 0.51157 0.25935 0.51107 0.25989 0.51790 0.24869 0.51209 0.22005</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8504 -4.0397 1.8950</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2948</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.1356 -110.2574 -113.5055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.3226 10.6796 2.6244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.5027 7.3754 4.1273 -11.3226 10.6796 2.6244</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.9027 -8.7906 -5.0381 -8.3098 -65.6638 16.4484 19.8144 -0.9640 6.2468 5.7754</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5888.0348 -1081.4797 -456.0486 -243.9206 211.4653 -4.3631 15.0583 -12.3286 -5.9116 -1144.7984 -1042.7041 -262.5264 6.6938 19.7399 15.6058</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.219194"
                                 y3="0.884542"
                                 z3="-0.85177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.148738"
                                 y3="0.768136"
                                 z3="1.30317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.48633"
                                 y3="1.626979"
                                 z3="-0.131519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.788351"
                                 y3="1.435243"
                                 z3="-0.440727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.129388"
                                 y3="0.33224"
                                 z3="0.039446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.140854"
                                 y3="1.061158"
                                 z3="-0.413502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.457196"
                                 y3="0.516329"
                                 z3="-0.145484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.14933"
                                 y3="-1.190392"
                                 z3="-0.118291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.379069"
                                 y3="0.784879"
                                 z3="0.44294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.672269"
                                 y3="0.775743"
                                 z3="1.434837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.922036"
                                 y3="-0.682595"
                                 z3="0.461936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.703919"
                                 y3="-0.991567"
                                 z3="-0.358151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.511261"
                                 y3="-1.813134"
                                 z3="0.198073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.360588"
                                 y3="-1.567942"
                                 z3="-0.691515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.094475"
                                 y3="-1.967611"
                                 z3="-0.491112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.582819"
                                 y3="1.437219"
                                 z3="-0.583384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.426891"
                                 y3="-0.485845"
                                 z3="0.356574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.709929"
                                 y3="0.913881"
                                 z3="-0.106509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.423077"
                                 y3="-1.372884"
                                 z3="0.597738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.06779"
                                 y3="2.145648"
                                 z3="-0.391223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.351415"
                                 y3="0.799744"
                                 z3="-1.464671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.234677"
                                 y3="1.150664"
                                 z3="1.477515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.389149"
                                 y3="0.084947"
                                 z3="2.24953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.338915"
                                 y3="1.803105"
                                 z3="1.675704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.649187"
                                 y3="-1.16807"
                                 z3="1.415619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.822479"
                                 y3="-1.161579"
                                 z3="-1.444585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.641461"
                                 y3="-1.292249"
                                 z3="0.14383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.549127"
                                 y3="-2.851706"
                                 z3="-0.177204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.628548"
                                 y3="-1.866025"
                                 z3="1.299864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.973479"
                                 y3="-2.486738"
                                 z3="-0.737733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.516032"
                                 y3="-1.056318"
                                 z3="-1.662562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.299323"
                                 y3="-3.04174"
                                 z3="-0.614251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.278737"
                                 y3="2.487178"
                                 z3="-0.446437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.828615"
                                 y3="1.268949"
                                 z3="-1.645709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.482381"
                                 y3="1.245131"
                                 z3="0.025429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.226594"
                                 y3="-2.395356"
                                 z3="0.939424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.467205"
                                 y3="-1.072563"
                                 z3="0.452811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.349760 0.000000 4.817875 5.877919 0.000000 7.041158 8.153747 2.330595 0.000000 1.512276 2.421730 3.844346 6.038776 0.000000 2.406886 3.722130 2.429181 4.662607 1.532971 0.000000 1.472097 1.502382 6.046423 8.301844 2.342387 3.648923 0.000000 2.447029 3.139112 4.599540 6.500306 1.530911 2.611744 2.870520 0.000000 3.825402 4.608830 1.505045 3.581486 2.580707 1.530686 4.879326 3.257219 0.000000 2.353622 1.482349 4.524601 6.759607 1.561579 2.604848 2.398057 2.559563 3.208521 0.000000 4.618606 5.340885 2.450458 3.676384 3.243390 2.641908 5.544593 3.166672 1.564817 3.999039 0.000000 2.442919 2.482895 6.725126 8.832602 2.922115 4.358787 1.542676 2.573517 5.443737 3.235088 5.693801 0.000000 2.909455 2.879335 6.076094 8.015257 2.556827 3.958446 2.537562 1.530604 4.684474 2.989277 4.582779 1.551383 0.000000 4.342257 5.456194 3.433425 4.564162 3.216361 2.911565 5.277629 2.602079 2.612105 4.383201 1.558689 5.108088 3.980289 0.000000 3.574811 4.475744 4.439700 5.951801 2.577179 3.038889 4.194914 1.362271 3.258832 3.704687 2.574079 3.741446 2.517874 1.522204 0.000000 2.442173 2.462386 7.086117 9.372256 3.679005 4.741663 1.518822 4.348505 6.084652 3.603064 6.920942 2.592720 3.932787 6.660838 5.634412 0.000000 5.934334 6.760726 2.363665 2.485928 4.639991 3.712718 6.974745 4.654426 2.411591 5.362433 1.521315 7.184360 6.086745 2.557154 3.913339 8.290787 0.000000 5.975849 7.003553 1.416450 1.243589 4.876331 3.585279 7.178248 5.295328 2.398217 5.600257 2.463417 7.658929 6.799454 3.467143 4.787943 8.322918 1.501262 0.000000 7.163575 7.900253 3.644445 3.016191 5.835153 5.028379 8.137580 5.621185 3.734419 6.516945 2.598104 8.191898 6.959784 3.328523 4.684824 9.507780 1.355502 2.496765 0.000000 2.535947 3.776341 2.619158 4.908078 2.144975 1.104602 3.768705 3.517582 2.154280 2.790249 3.561776 4.802567 4.689325 3.990136 4.114558 4.574307 4.438102 3.983651 5.790164 0.000000 2.644025 4.462401 2.649428 4.597686 2.161876 1.103462 4.040556 2.832952 2.166858 3.535961 2.894131 4.569345 4.217436 2.687403 2.967303 5.052693 3.798450 3.624534 5.054926 1.771858 0.000000 4.174400 4.403528 2.093442 4.048362 2.885596 2.186414 5.005015 3.702787 1.106794 2.931334 2.205607 5.687579 4.945010 3.480138 3.919920 6.178404 2.956428 2.948231 4.160311 2.485679 3.091885 0.000000 3.308532 2.111515 4.802769 6.871848 2.238995 3.222676 3.193587 2.700108 3.378861 1.105025 3.840386 3.649252 3.011698 4.352337 3.660641 4.478120 5.206086 5.677909 6.215759 3.600841 4.163627 2.935341 0.000000 2.829624 2.117877 4.234332 6.492918 2.210132 2.665518 3.075651 3.495052 3.153400 1.106623 4.276183 4.188078 4.078599 4.924936 4.523496 3.969920 5.449064 5.427507 6.667043 2.450568 3.704848 2.662393 1.812144 0.000000 4.931393 5.175097 3.302536 4.480804 3.444599 3.254261 5.599052 3.191406 2.198426 3.848487 1.104375 5.642088 4.382676 2.164070 2.704671 7.044249 2.178816 3.301220 2.899197 4.146495 3.721905 2.356306 3.390715 4.221881 0.000000 2.666190 3.424600 7.021486 9.049730 3.418565 4.659583 2.153247 2.984228 5.865795 4.082609 6.071549 1.106029 2.200487 5.253230 3.931515 2.841397 7.500278 7.926863 8.497349 5.113220 4.611788 6.281717 4.595803 4.969270 6.174135 0.000000 3.405439 2.795975 7.707341 9.833731 3.870983 5.359075 2.181087 3.503436 6.375790 3.841796 6.599421 1.105160 2.193630 6.066168 4.640511 2.825291 8.111341 8.641492 9.076254 5.746641 5.647346 6.501964 4.111955 4.778563 6.419121 1.791889 0.000000 3.810964 3.956551 6.739179 8.502115 3.492865 4.754193 3.488446 2.173216 5.388882 4.065212 5.010474 2.196907 1.104943 4.147100 2.627828 4.764007 6.449420 7.304822 7.169316 5.583582 4.837748 5.751021 3.982276 5.154139 4.795577 2.466619 2.629226 0.000000 3.516065 2.685035 6.357036 8.302916 2.944231 4.378768 2.907111 2.157714 4.880840 2.812761 4.776028 2.161044 1.109278 4.468517 3.104745 4.275186 6.281961 7.062722 7.103632 5.050819 4.860983 4.904740 2.498853 3.907291 4.335846 3.074689 2.391119 1.777528 0.000000 5.381175 6.402859 4.189651 4.836698 4.263617 4.006396 6.233891 3.437464 3.528568 5.353067 2.167207 5.883236 4.630591 1.105422 2.146334 7.642402 2.704347 3.870131 3.004111 5.074037 3.736375 4.322481 5.181175 5.932907 2.545776 5.987388 6.779483 4.571801 5.071069 0.000000 4.286751 5.821021 3.238156 4.290551 3.438484 2.816908 5.432103 3.083327 2.800340 4.807868 2.194995 5.380852 4.500425 1.108538 2.190088 6.676701 2.837910 3.334092 3.695955 3.791752 2.200104 3.848378 5.004701 5.241283 3.083086 5.343996 6.421326 4.685641 5.158405 1.763709 0.000000 4.376986 5.129408 5.458006 6.779227 3.535544 4.131324 4.780351 2.096659 4.310182 4.544989 3.414408 3.982470 2.657445 2.221116 1.100400 6.197609 4.621664 5.654984 5.153161 5.197341 3.987942 4.930000 4.377801 5.458679 3.380489 4.078859 4.742317 2.299726 3.235959 2.342842 2.887278 0.000000 2.640920 2.700579 6.826804 9.127907 3.846848 4.644072 2.156328 4.839979 5.974913 3.641687 7.022976 3.527021 4.693831 6.950255 6.111889 1.101651 8.298217 8.149209 9.576636 4.225135 5.032151 5.990460 4.624789 3.689715 7.208910 3.810236 3.842401 5.618516 4.972229 7.994680 6.900339 6.814164 0.000000 2.754485 3.430552 7.478594 9.693589 4.171504 5.124172 2.167465 4.681720 6.567505 4.437966 7.336346 2.834198 4.274213 6.874930 5.849828 1.103298 8.674204 8.683429 9.879582 5.000779 5.204387 6.821439 5.329603 4.847176 7.567873 2.638224 3.130049 4.932785 4.831641 7.822921 6.757343 6.337226 1.795745 0.000000 3.398220 2.702968 7.979398 10.283063 4.447709 5.643340 2.159106 4.972702 6.889532 4.089464 7.663685 2.883207 4.267358 7.433277 6.294287 1.103070 9.081909 9.199223 10.261561 5.504755 6.037545 6.872871 4.800750 4.494781 7.656072 3.272380 2.675717 5.042729 4.409970 8.372522 7.558027 6.756519 1.792790 1.794626 0.000000 7.450791 8.033401 4.511609 4.110216 6.077523 5.520070 8.288279 5.609925 4.297533 6.715496 2.910762 8.157656 6.803475 3.399790 4.571766 9.726939 2.150691 3.508842 1.095812 6.390076 5.568245 4.670692 6.277329 7.010284 2.894135 8.484886 8.971745 6.882261 6.884990 2.810291 3.988797 4.828628 9.904565 10.104794 10.409262 0.000000 8.038216 8.851315 4.063814 2.747425 6.757173 5.802868 9.084463 6.642181 4.490328 7.439939 3.566564 9.207265 8.016811 4.291758 5.711777 10.410364 2.125178 2.710501 1.096084 6.457975 5.775255 4.889483 7.181757 7.489206 3.938703 9.481892 10.115773 8.235524 8.178527 3.952646 4.481834 6.186205 10.414595 10.765239 11.200348 1.877682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9742504 0.2160278 0.1931481</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= 219 221 221 221 222 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 10238 LenP2D= 33784.</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= 226 RedAO= T EigKep= 8.38D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 220 221 222 222 MxSgAt= 37 MxSgA2= 37.</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">-881.742111122595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.865305714244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123194591649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.944004613597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078698899353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.315592663498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.628411950100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.050912575615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.735319912117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.094711330701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043798755087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108583197306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013871866604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108985886587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402689282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.109027670952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041784365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.109036479893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008808941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108939959598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096520295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940103429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940380827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940612880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940665805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940668458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940668637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940668629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.108940668642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-882.108940669</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.792784337274e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.127415524488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.831881744767e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 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">-1.12141792e+00 -1.58933057e+00 7.45564100e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002138648 0.023265400 -0.019409266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008956463 -0.000771599 0.020325115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007935763 0.038735698 -0.021197034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036040793 0.021535341 -0.014783236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032411603 -0.008785998 0.001799307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000769452 0.006138852 -0.008683214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049507275 -0.012639624 -0.023952399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005752590 -0.002854768 0.000342960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032042934 0.001606725 0.005194734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015887108 0.006194263 0.020137826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001440244 -0.006821221 0.005458914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003710448 -0.010107144 0.000529686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000715686 0.004704488 0.003532906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109065 -0.007952679 -0.000289988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005751925 -0.001268254 -0.001445969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000872377 0.007984108 -0.000590894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004785002 -0.006924799 0.005729730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001961492 -0.025005631 0.010434099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008770582 -0.012651132 0.006217311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004693353 0.003332357 0.004586539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002027004 -0.007504983 -0.002571711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151724 0.001561490 0.006865033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001252068 -0.005243336 0.004246142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008405110 0.007663864 -0.000936714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003105697 -0.004325353 0.001315363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491195 0.004239382 -0.005006567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005953228 0.000509916 0.002508286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003517770 -0.004630701 -0.002499930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001522054 -0.001431757 0.007044307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005632379 -0.001956444 0.000169109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004714922 0.005767652 -0.005112597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212261 -0.006124808 -0.001862656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917504 0.004800812 0.001778422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320087 -0.002768353 -0.005078386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003289924 -0.003834387 0.002643220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000332425 -0.007327432 0.004195953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006706472 0.002890054 -0.001634403</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049507275</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011278340</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">-882.131370553961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131422842609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052288648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131422100218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000742391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131501318696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079218479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131500453778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000864918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131501733348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001279570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131501798761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131501810821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131501811330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131501811447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131501811460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-882.131501811</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.778975111144e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.071794919588e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.805106329515e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 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="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">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 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 V V V V V 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="226">-18.807137 -18.777654 -18.769198 -18.761734 -10.029497 -10.005297 -9.981079 -9.980270 -9.956233 -9.943207 -9.940024 -9.926956 -9.924353 -9.923145 -9.916082 -9.915297 -9.911742 -9.905464 -9.891591 -1.006259 -0.989164 -0.941485 -0.898237 -0.785278 -0.759089 -0.743376 -0.714815 -0.702466 -0.661488 -0.637522 -0.623436 -0.605097 -0.573600 -0.569500 -0.532168 -0.518454 -0.503281 -0.496511 -0.459295 -0.443538 -0.442604 -0.434898 -0.426895 -0.418386 -0.406643 -0.403932 -0.397095 -0.388351 -0.383981 -0.376593 -0.369504 -0.366097 -0.357564 -0.349961 -0.347211 -0.340981 -0.335404 -0.328530 -0.324119 -0.315851 -0.303325 -0.300611 -0.293092 -0.278418 -0.256215 -0.254863 -0.235862 -0.228174 -0.222978 -0.210697 -0.097931 -0.044996 0.011885 0.025860 0.041331 0.059910 0.072813 0.074612 0.083434 0.087564 0.093243 0.102110 0.107998 0.113372 0.115216 0.119126 0.122139 0.129772 0.134096 0.137664 0.145356 0.149601 0.152939 0.159087 0.164862 0.169575 0.178371 0.183616 0.186901 0.188768 0.196326 0.198848 0.205883 0.210698 0.217848 0.222381 0.229289 0.233565 0.241844 0.254383 0.259329 0.265447 0.268713 0.272945 0.287741 0.296317 0.304911 0.306557 0.315079 0.321747 0.324360 0.332705 0.335620 0.346794 0.351743 0.359218 0.362071 0.370610 0.381204 0.399271 0.401184 0.403287 0.413125 0.418748 0.429507 0.438200 0.445122 0.453869 0.456542 0.470390 0.474270 0.480395 0.494207 0.500369 0.526974 0.537384 0.545165 0.552775 0.562992 0.574718 0.598748 0.609816 0.622008 0.641415 0.682904 0.705589 0.721560 0.752669 0.763882 0.776784 0.788658 0.801431 0.822036 0.827360 0.859153 0.864043 0.878792 0.886483 0.901184 0.914095 0.917791 0.931940 0.942398 0.961255 0.982939 0.994419 1.002282 1.016108 1.033902 1.050363 1.058826 1.083538 1.085935 1.091520 1.099904 1.125044 1.134207 1.147842 1.158170 1.169705 1.182994 1.205242 1.214924 1.231132 1.242054 1.249311 1.276077 1.286762 1.351231 1.382101 1.414224 1.474275 1.572444 1.686211 1.781565 1.791393 1.856434 22.334143 22.412126 22.503439 22.520512 22.531725 22.565154 22.603284 22.622866 22.630929 22.639123 22.655314 22.681540 22.685796 22.715686 22.747541 41.522613 41.550253 41.565091 41.601235</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.115353 29.116125 29.117001 29.116993 15.955973 15.960990 15.957687 15.958849 15.957431 15.953964 15.956523 15.954998 15.955019 15.956774 15.955199 15.954656 15.956572 15.956113 15.954637 2.454918 2.204304 2.720411 2.741635 1.521746 1.577043 1.483958 1.600297 1.558840 1.508252 1.655953 1.488472 1.687326 1.512875 1.551616 1.442959 1.734774 1.375461 1.554717 1.293576 1.250515 1.161301 1.273953 1.292434 1.519179 1.272369 1.260288 1.298206 1.238984 1.804904 1.276129 1.433898 1.592792 1.351304 1.447449 1.420938 1.338875 1.591717 1.436732 1.360397 1.577279 1.657414 1.765638 1.703883 2.221612 1.375274 2.301032 1.675261 2.333463 2.162402 2.073147 1.730381 1.580356 1.993042 2.084025 2.057786 2.024824 1.215784 1.137267 1.457752 1.369688 1.277666 1.370562 1.700053 1.641537 1.491243 1.347890 1.412889 1.314508 1.498067 1.367861 1.363761 1.342181 1.472992 1.596155 1.336352 1.234109 1.638700 1.433422 1.376099 1.416056 1.425794 1.432529 1.578172 1.484115 1.794627 1.573770 1.526938 1.585449 1.692313 1.650553 1.564088 1.502135 1.410166 1.668145 1.673653 1.823578 1.699496 1.966619 1.484225 1.645647 1.932273 1.817572 2.074085 1.870471 2.300375 1.923374 2.041526 2.035164 2.141223 2.140284 2.197882 2.176916 2.288284 1.913399 1.919023 2.174341 1.882779 2.054066 1.926761 2.071997 2.232163 2.149114 2.006926 2.022361 1.973472 2.380238 1.851443 2.256569 1.831375 2.061812 2.006821 2.070753 2.223564 2.354165 2.265712 2.141780 2.484091 2.256109 2.467474 2.581542 2.441781 2.525966 2.604788 2.729526 2.631768 2.868744 2.881456 2.746730 2.835352 2.937349 2.816446 2.962824 2.889695 2.938645 3.013506 2.863488 3.059599 2.947392 3.003922 2.889722 2.943295 2.941527 2.787356 2.801496 2.721141 2.833718 2.735977 2.924153 2.844690 2.861762 2.751514 2.754300 2.939665 2.876938 2.775279 2.862275 2.808706 2.874770 2.931265 3.006740 3.298069 3.158344 3.436757 5.000745 5.332810 5.160214 5.435923 57.411644 57.408147 57.409809 57.398869 57.409894 57.394451 57.409369 57.394429 57.403008 57.389915 57.394323 57.376044 57.392308 57.400424 57.401714 105.847052 105.840596 105.839554 105.843546</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.778975111144D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3470.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 12:30:49 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.248702 -0.242453 -0.181909 -0.194525 0.086428 -0.604438 0.348413 0.568006 -0.084942 -0.403548 -0.289366 -0.434607 -0.626003 -0.531391 -0.423212 -0.758436 0.325556 0.093260 -0.715495 0.256568 0.251128 0.252634 0.226464 0.225522 0.274058 0.225037 0.220593 0.232969 0.239063 0.237243 0.251172 0.227468 0.238069 0.229075 0.229037 0.233406 0.267860</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.00530 -9.98108 -9.98027 -9.95623 -9.94321 -9.94002 -9.92696 -9.92435 -9.92314 -9.91608 -9.91530 -9.91174 -9.90546 -9.89159 -1.00626 -0.98916 -0.94149 -0.89824 -0.78528 -0.75909 -0.74338 -0.71482 -0.70247 -0.66149 -0.63752 -0.62344 -0.60510 -0.57360 -0.56950 -0.53217 -0.51845 -0.50328 -0.49651 -0.45930 -0.44354 -0.44260 -0.43490 -0.42689 -0.41839 -0.40664 -0.40393 -0.39709 -0.38835 -0.38398 -0.37659 -0.36950 -0.36610 -0.35756 -0.34996 -0.34721 -0.34098 -0.33540 -0.32853 -0.32412 -0.31585 -0.30332 -0.30061 -0.29309 -0.27842 -0.25622 -0.25486 -0.23586 -0.22817 -0.22298 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.09793 -0.04500 0.01189 0.02586 0.04133 0.05991 0.07281 0.07461 0.08343 0.08756 0.09324 0.10211 0.10800 0.11337 0.11522 0.11913 0.12214 0.12977 0.13410 0.13766 0.14536 0.14960 0.15294 0.15909 0.16486 0.16957 0.17837 0.18362 0.18690 0.18877 0.19633 0.19885 0.20588 0.21070 0.21785 0.22238 0.22929 0.23356 0.24184 0.25438 0.25933 0.26545 0.26871 0.27295 0.28774 0.29632 0.30491 0.30656 0.31508 0.32175 0.32436 0.33270 0.33562 0.34679 0.35174 0.35922 0.36207 0.37061 0.38120 0.39927 0.40118 0.40329 0.41313 0.41875 0.42951 0.43820 0.44512 0.45387 0.45654 0.47039 0.47427 0.48040 0.49421 0.50037 0.52697 0.53738 0.54517 0.55278 0.56299 0.57472 0.59875 0.60982 0.62201 0.64142 0.68290 0.70559 0.72156 0.75267 0.76388 0.77678 0.78866 0.80143 0.82204 0.82736 0.85915 0.86404 0.87879 0.88648 0.90118 0.91409 0.91779 0.93194 0.94240 0.96126 0.98294 0.99442 1.00228 1.01611 1.03390 1.05036 1.05883 1.08354 1.08593 1.09152 1.09990 1.12504 1.13421 1.14784 1.15817 1.16970 1.18299 1.20524 1.21492 1.23113 1.24205 1.24931 1.27608 1.28676 1.35123 1.38210 1.41422 1.47428 1.57244 1.68621 1.78156 1.79139 1.85643 22.33414 22.41213 22.50344 22.52051 22.53172 22.56515 22.60328 22.62287 22.63093 22.63912 22.65531 22.68154 22.68580 22.71569 22.74754 41.52261 41.55025 41.56509 41.60124</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="226">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|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|V|V|V|V|V|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="226">-18.80714 -18.77765 -18.76920 -18.76173 -10.02950 -10.00530 -9.98108 -9.98027 -9.95623 -9.94321 -9.94002 -9.92696 -9.92435 -9.92314 -9.91608 -9.91530 -9.91174 -9.90546 -9.89159 -1.00626 -0.98916 -0.94149 -0.89824 -0.78528 -0.75909 -0.74338 -0.71482 -0.70247 -0.66149 -0.63752 -0.62344 -0.60510 -0.57360 -0.56950 -0.53217 -0.51845 -0.50328 -0.49651 -0.45930 -0.44354 -0.44260 -0.43490 -0.42689 -0.41839 -0.40664 -0.40393 -0.39709 -0.38835 -0.38398 -0.37659 -0.36950 -0.36610 -0.35756 -0.34996 -0.34721 -0.34098 -0.33540 -0.32853 -0.32412 -0.31585 -0.30332 -0.30061 -0.29309 -0.27842 -0.25622 -0.25486 -0.23586 -0.22817 -0.22298 -0.21070 -0.09793 -0.04500 0.01189 0.02586 0.04133 0.05991 0.07281 0.07461 0.08343 0.08756 0.09324 0.10211 0.10800 0.11337 0.11522 0.11913 0.12214 0.12977 0.13410 0.13766 0.14536 0.14960 0.15294 0.15909 0.16486 0.16957 0.17837 0.18362 0.18690 0.18877 0.19633 0.19885 0.20588 0.21070 0.21785 0.22238 0.22929 0.23356 0.24184 0.25438 0.25933 0.26545 0.26871 0.27295 0.28774 0.29632 0.30491 0.30656 0.31508 0.32175 0.32436 0.33270 0.33562 0.34679 0.35174 0.35922 0.36207 0.37061 0.38120 0.39927 0.40118 0.40329 0.41313 0.41875 0.42951 0.43820 0.44512 0.45387 0.45654 0.47039 0.47427 0.48040 0.49421 0.50037 0.52697 0.53738 0.54517 0.55278 0.56299 0.57472 0.59875 0.60982 0.62201 0.64142 0.68290 0.70559 0.72156 0.75267 0.76388 0.77678 0.78866 0.80143 0.82204 0.82736 0.85915 0.86404 0.87879 0.88648 0.90118 0.91409 0.91779 0.93194 0.94240 0.96126 0.98294 0.99442 1.00228 1.01611 1.03390 1.05036 1.05883 1.08354 1.08593 1.09152 1.09990 1.12504 1.13421 1.14784 1.15817 1.16970 1.18299 1.20524 1.21492 1.23113 1.24205 1.24931 1.27608 1.28676 1.35123 1.38210 1.41422 1.47428 1.57244 1.68621 1.78156 1.79139 1.85643 22.33414 22.41213 22.50344 22.52051 22.53172 22.56515 22.60328 22.62287 22.63093 22.63912 22.65531 22.68154 22.68580 22.71569 22.74754 41.52261 41.55025 41.56509 41.60124</array>
                        <matrix cols="226"
                                dataType="xsd:double"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13249 0.85916 0.94939 0.96173 0.94276 1.27774 1.16112 0.17275 0.42921 0.38216 1.13245 0.85925 0.94870 0.92767 0.99397 1.35317 1.04469 0.26104 0.45976 0.28866 1.13247 0.85917 0.95680 0.91099 0.98634 1.18536 1.22239 0.17068 0.37265 0.42008 1.13255 0.85913 0.98049 0.84881 1.09719 1.24542 1.02871 0.26701 0.39076 0.35424 1.17449 0.81359 0.73431 0.62208 0.81636 0.88076 0.80936 0.04290 0.02057 0.00082 1.17422 0.81409 0.72343 0.67949 0.85350 0.92862 0.91057 0.08416 0.21933 0.20005 1.17468 0.81376 0.76913 0.43169 0.80831 0.92276 0.68684 -0.03691 0.06783 0.02083 1.17443 0.81394 0.75460 0.34977 0.90729 0.88047 0.77776 -0.10156 -0.28430 0.16215 1.17449 0.81395 0.74359 0.58786 0.78996 0.82759 0.91314 0.00375 0.06251 0.16687 1.17442 0.81406 0.74326 0.62516 0.70428 0.96471 0.91543 0.07444 0.22151 0.13394 1.17430 0.81399 0.72157 0.65075 0.86035 0.86811 0.90661 0.05391 0.05251 0.16974 1.17428 0.81417 0.72715 0.60869 0.89284 0.85218 0.92468 0.14363 0.05751 0.21583 1.17424 0.81416 0.71894 0.70142 0.85492 0.90361 0.92134 0.11115 0.19586 0.21314 1.17428 0.81412 0.72409 0.67379 0.87651 0.90552 0.88827 0.13105 0.18002 0.15017 1.17441 0.81399 0.74334 0.58786 0.89014 0.92377 0.77861 0.07903 0.17775 0.24671 1.17419 0.81426 0.72708 0.70013 0.89574 0.91172 0.92851 0.17649 0.20075 0.20898 1.17442 0.81394 0.75776 0.38235 0.91234 0.88410 0.78554 -0.18993 -0.05559 0.18786 1.17462 0.81388 0.80210 0.26592 0.81498 0.87850 0.75629 0.06791 0.17256 0.16337 1.17443 0.81412 0.75237 0.67428 0.95607 0.92161 0.73128 0.19742 0.23106 0.24023 0.50821 0.23253 0.51062 0.24612 0.51907 0.23458 0.51519 0.27169 0.51512 0.26583 0.51353 0.22383 0.51051 0.26794 0.51202 0.27047 0.51357 0.25720 0.51000 0.25517 0.51415 0.25198 0.50936 0.24775 0.51624 0.26664 0.50683 0.24870 0.50794 0.26959 0.50712 0.26705 0.51196 0.25389 0.50676 0.23202</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.268521 -0.269365 -0.216934 -0.204303 0.084744 -0.587473 0.341080 0.565457 -0.083689 -0.371215 -0.271839 -0.410958 -0.608765 -0.517807 -0.415593 -0.737843 0.347219 0.089879 -0.692870 0.259263 0.243263 0.246350 0.213117 0.219051 0.262638 0.221543 0.217513 0.229223 0.234825 0.233870 0.242894 0.217120 0.244464 0.222468 0.225830 0.234148 0.261215</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">-1.08332240e+00 -1.99146505e+00 5.92610289e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7535 -5.0618 1.5063</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9559</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.7710 -112.2395 -113.4163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.1506 9.4361 1.7998</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2954 5.2361 4.0593 -13.1506 9.4361 1.7998</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.3416 -21.8995 -10.3165 -10.9705 -84.6899 -0.5031 17.5849 -1.1202 2.1832 8.2264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6028.7900 -1141.9992 -437.0851 -289.3101 177.0601 -22.4864 7.1879 -29.1729 -7.9874 -1213.4170 -1086.3232 -274.6805 -6.1315 14.2219 29.4871</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">-882.1315018</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.49E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.637E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.9108742,3.8929158,3.0179584,-9.7771168,7.0154797,1.338079</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0833224 -1.9914651 0.5926103</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.21919357"
                        y3="0.88454193"
                        z3="-0.85176999">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000123789 0.000017300 -0.000058204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014551 -0.000026631 -0.000002104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017879 0.000092290 -0.000010974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000060300 -0.000031167 0.000016713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000081979 0.000001632 0.000040724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000060132 0.000007629 -0.000017992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000148320 -0.000038023 0.000047937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006846 0.000005050 0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000044661 -0.000090556 0.000034996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000057872 0.000002312 -0.000027555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000047086 0.000054801 -0.000011509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000057566 0.000025413 0.000043384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020762 0.000001352 -0.000016738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000046475 -0.000016404 0.000012239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026263 0.000021169 0.000000320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000039702 -0.000005280 0.000013828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000081166 0.000045396 -0.000002463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000142054 -0.000074429 -0.000014668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000019861 -0.000023342 -0.000023416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007243 -0.000010138 -0.000011580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008910 -0.000012063 -0.000001707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004163 0.000011556 -0.000016193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017674 0.000020512 -0.000004405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001075 0.000004652 -0.000027380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006278 0.000005271 0.000003996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008410 0.000001161 -0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006310 -0.000002915 -0.000008517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003872 0.000010113 0.000016761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002855 0.000010721 0.000014743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004602 -0.000007597 0.000021269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006851 -0.000018395 0.000003090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002408 0.000000322 -0.000002655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000152 -0.000003454 -0.000008821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003119 0.000003386 -0.000009422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008018 0.000011097 -0.000022066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001381 0.000007209 0.000015820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007710 0.000000049 0.000012258</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.14873846"
                        y3="0.76813592"
                        z3="1.3031704"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.48632954"
                        y3="1.62697871"
                        z3="-0.13151869"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.78835083"
                        y3="1.43524264"
                        z3="-0.44072688"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12938841"
                        y3="0.33223991"
                        z3="0.03944636"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14085447"
                        y3="1.06115839"
                        z3="-0.41350215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.45719569"
                        y3="0.51632897"
                        z3="-0.14548398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14932962"
                        y3="-1.19039217"
                        z3="-0.11829116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.37906894"
                        y3="0.78487862"
                        z3="0.4429401"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67226856"
                        y3="0.77574338"
                        z3="1.43483723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.92203612"
                        y3="-0.68259506"
                        z3="0.46193591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.70391867"
                        y3="-0.99156725"
                        z3="-0.35815087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.51126093"
                        y3="-1.8131337"
                        z3="0.19807287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.36058768"
                        y3="-1.5679419"
                        z3="-0.69151483"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.09447537"
                        y3="-1.96761051"
                        z3="-0.49111246"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.58281897"
                        y3="1.43721862"
                        z3="-0.58338377"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.42689095"
                        y3="-0.48584456"
                        z3="0.35657449"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.70992881"
                        y3="0.91388077"
                        z3="-0.10650908"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.42307707"
                        y3="-1.37288377"
                        z3="0.59773845"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.06778994"
                        y3="2.14564806"
                        z3="-0.39122333"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.35141534"
                        y3="0.79974431"
                        z3="-1.46467079"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2346774"
                        y3="1.15066362"
                        z3="1.47751506"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.38914942"
                        y3="0.08494739"
                        z3="2.2495299"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.33891507"
                        y3="1.80310518"
                        z3="1.67570368"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.64918706"
                        y3="-1.16807036"
                        z3="1.4156188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82247932"
                        y3="-1.16157942"
                        z3="-1.4445851"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.64146071"
                        y3="-1.29224865"
                        z3="0.14382995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54912728"
                        y3="-2.85170615"
                        z3="-0.17720417"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.62854799"
                        y3="-1.86602474"
                        z3="1.29986369"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.97347923"
                        y3="-2.48673819"
                        z3="-0.73773319"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.516032"
                        y3="-1.0563177"
                        z3="-1.6625625"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.29932336"
                        y3="-3.04174047"
                        z3="-0.61425145"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.27873742"
                        y3="2.48717775"
                        z3="-0.44643731"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.82861476"
                        y3="1.26894871"
                        z3="-1.64570938"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48238127"
                        y3="1.24513096"
                        z3="0.02542937"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.22659412"
                        y3="-2.39535626"
                        z3="0.93942408"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.46720521"
                        y3="-1.07256297"
                        z3="0.45281074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/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-KIMIK2101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161301</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18O4)]</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="-2.21919"
                        y3="0.88454"
                        z3="-0.85177"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.14874"
                        y3="0.76814"
                        z3="1.30317"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.48633"
                        y3="1.62698"
                        z3="-0.13152"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.78835"
                        y3="1.43524"
                        z3="-0.44073"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12939"
                        y3="0.33224"
                        z3="0.03945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14085"
                        y3="1.06116"
                        z3="-0.4135"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.4572"
                        y3="0.51633"
                        z3="-0.14548"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14933"
                        y3="-1.19039"
                        z3="-0.11829"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.37907"
                        y3="0.78488"
                        z3="0.44294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67227"
                        y3="0.77574"
                        z3="1.43484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.92204"
                        y3="-0.6826"
                        z3="0.46194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.70392"
                        y3="-0.99157"
                        z3="-0.35815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.51126"
                        y3="-1.81313"
                        z3="0.19807"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.36059"
                        y3="-1.56794"
                        z3="-0.69152"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.09448"
                        y3="-1.96761"
                        z3="-0.49111"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.58282"
                        y3="1.43722"
                        z3="-0.58338"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.42689"
                        y3="-0.48585"
                        z3="0.35657"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.70993"
                        y3="0.91388"
                        z3="-0.10651"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.42308"
                        y3="-1.37288"
                        z3="0.59774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.06779"
                        y3="2.14565"
                        z3="-0.39122"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.35142"
                        y3="0.79974"
                        z3="-1.46467"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.23468"
                        y3="1.15066"
                        z3="1.47752"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.38915"
                        y3="0.08495"
                        z3="2.24953"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.33892"
                        y3="1.80311"
                        z3="1.6757"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.64919"
                        y3="-1.16807"
                        z3="1.41562"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82248"
                        y3="-1.16158"
                        z3="-1.44459"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.64146"
                        y3="-1.29225"
                        z3="0.14383"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54913"
                        y3="-2.85171"
                        z3="-0.1772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.62855"
                        y3="-1.86603"
                        z3="1.29986"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.97348"
                        y3="-2.48674"
                        z3="-0.73773"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.51603"
                        y3="-1.05632"
                        z3="-1.66256"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.29932"
                        y3="-3.04174"
                        z3="-0.61425"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.27874"
                        y3="2.48718"
                        z3="-0.44644"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.82862"
                        y3="1.26895"
                        z3="-1.64571"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48238"
                        y3="1.24513"
                        z3="0.02543"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.22659"
                        y3="-2.39536"
                        z3="0.93942"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.4672"
                        y3="-1.07256"
                        z3="0.45281"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 18 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/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-27287.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=000161301-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000161301</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000132 0.000040 0.008634 0.002238</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">-4.254708e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1506.6595508202</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.219194"
                                 y3="0.884542"
                                 z3="-0.85177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.148738"
                                 y3="0.768136"
                                 z3="1.30317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.48633"
                                 y3="1.626979"
                                 z3="-0.131519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.788351"
                                 y3="1.435243"
                                 z3="-0.440727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.129388"
                                 y3="0.33224"
                                 z3="0.039446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.140854"
                                 y3="1.061158"
                                 z3="-0.413502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.457196"
                                 y3="0.516329"
                                 z3="-0.145484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.14933"
                                 y3="-1.190392"
                                 z3="-0.118291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.379069"
                                 y3="0.784879"
                                 z3="0.44294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.672269"
                                 y3="0.775743"
                                 z3="1.434837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.922036"
                                 y3="-0.682595"
                                 z3="0.461936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.703919"
                                 y3="-0.991567"
                                 z3="-0.358151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.511261"
                                 y3="-1.813134"
                                 z3="0.198073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.360588"
                                 y3="-1.567942"
                                 z3="-0.691515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.094475"
                                 y3="-1.967611"
                                 z3="-0.491112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.582819"
                                 y3="1.437219"
                                 z3="-0.583384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.426891"
                                 y3="-0.485845"
                                 z3="0.356574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.709929"
                                 y3="0.913881"
                                 z3="-0.106509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.423077"
                                 y3="-1.372884"
                                 z3="0.597738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.06779"
                                 y3="2.145648"
                                 z3="-0.391223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.351415"
                                 y3="0.799744"
                                 z3="-1.464671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.234677"
                                 y3="1.150664"
                                 z3="1.477515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.389149"
                                 y3="0.084947"
                                 z3="2.24953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.338915"
                                 y3="1.803105"
                                 z3="1.675704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.649187"
                                 y3="-1.16807"
                                 z3="1.415619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.822479"
                                 y3="-1.161579"
                                 z3="-1.444585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.641461"
                                 y3="-1.292249"
                                 z3="0.14383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.549127"
                                 y3="-2.851706"
                                 z3="-0.177204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.628548"
                                 y3="-1.866025"
                                 z3="1.299864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.973479"
                                 y3="-2.486738"
                                 z3="-0.737733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.516032"
                                 y3="-1.056318"
                                 z3="-1.662562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.299323"
                                 y3="-3.04174"
                                 z3="-0.614251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.278737"
                                 y3="2.487178"
                                 z3="-0.446437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.828615"
                                 y3="1.268949"
                                 z3="-1.645709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.482381"
                                 y3="1.245131"
                                 z3="0.025429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.226594"
                                 y3="-2.395356"
                                 z3="0.939424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.467205"
                                 y3="-1.072563"
                                 z3="0.452811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.349759 0.000000 4.817876 5.877919 0.000000 7.041159 8.153747 2.330595 0.000000 1.512277 2.421730 3.844346 6.038776 0.000000 2.406886 3.722128 2.429182 4.662608 1.532970 0.000000 1.472097 1.502382 6.046424 8.301844 2.342387 3.648923 0.000000 2.447029 3.139111 4.599541 6.500306 1.530910 2.611743 2.870519 0.000000 3.825402 4.608830 1.505046 3.581486 2.580706 1.530686 4.879326 3.257219 0.000000 2.353622 1.482348 4.524602 6.759607 1.561580 2.604848 2.398056 2.559562 3.208521 0.000000 4.618607 5.340884 2.450459 3.676384 3.243390 2.641908 5.544593 3.166672 1.564818 3.999039 0.000000 2.442919 2.482895 6.725127 8.832603 2.922115 4.358787 1.542676 2.573517 5.443737 3.235088 5.693802 0.000000 2.909455 2.879335 6.076094 8.015258 2.556827 3.958446 2.537562 1.530604 4.684474 2.989277 4.582779 1.551383 0.000000 4.342257 5.456194 3.433426 4.564162 3.216361 2.911565 5.277630 2.602080 2.612106 4.383201 1.558689 5.108089 3.980289 0.000000 3.574812 4.475744 4.439700 5.951802 2.577179 3.038889 4.194915 1.362272 3.258832 3.704687 2.574079 3.741447 2.517875 1.522204 0.000000 2.442172 2.462386 7.086117 9.372256 3.679006 4.741663 1.518823 4.348505 6.084653 3.603064 6.920942 2.592720 3.932788 6.660839 5.634413 0.000000 5.934335 6.760725 2.363666 2.485929 4.639990 3.712718 6.974745 4.654426 2.411591 5.362433 1.521315 7.184361 6.086745 2.557153 3.913339 8.290787 0.000000 5.975849 7.003553 1.416449 1.243589 4.876330 3.585280 7.178248 5.295328 2.398217 5.600258 2.463418 7.658929 6.799455 3.467143 4.787944 8.322918 1.501263 0.000000 7.163575 7.900252 3.644445 3.016192 5.835153 5.028380 8.137580 5.621185 3.734419 6.516945 2.598105 8.191898 6.959784 3.328522 4.684823 9.507781 1.355502 2.496766 0.000000 2.535948 3.776340 2.619159 4.908078 2.144974 1.104603 3.768705 3.517582 2.154280 2.790249 3.561776 4.802567 4.689326 3.990137 4.114558 4.574307 4.438102 3.983651 5.790164 0.000000 2.644025 4.462400 2.649429 4.597687 2.161875 1.103462 4.040556 2.832952 2.166858 3.535961 2.894131 4.569345 4.217436 2.687403 2.967303 5.052693 3.798450 3.624534 5.054926 1.771858 0.000000 4.174400 4.403527 2.093443 4.048362 2.885596 2.186414 5.005015 3.702787 1.106794 2.931335 2.205607 5.687579 4.945010 3.480138 3.919920 6.178404 2.956429 2.948232 4.160312 2.485678 3.091885 0.000000 3.308533 2.111516 4.802769 6.871848 2.238996 3.222675 3.193587 2.700107 3.378861 1.105025 3.840385 3.649252 3.011698 4.352337 3.660641 4.478121 5.206086 5.677909 6.215759 3.600841 4.163627 2.935340 0.000000 2.829624 2.117877 4.234333 6.492919 2.210132 2.665517 3.075652 3.495051 3.153399 1.106623 4.276183 4.188079 4.078599 4.924937 4.523497 3.969920 5.449064 5.427507 6.667043 2.450568 3.704849 2.662393 1.812144 0.000000 4.931393 5.175096 3.302536 4.480805 3.444599 3.254260 5.599053 3.191407 2.198426 3.848486 1.104375 5.642088 4.382677 2.164070 2.704671 7.044249 2.178816 3.301220 2.899197 4.146494 3.721905 2.356306 3.390714 4.221881 0.000000 2.666189 3.424600 7.021486 9.049730 3.418564 4.659582 2.153246 2.984227 5.865795 4.082608 6.071548 1.106029 2.200487 5.253230 3.931515 2.841397 7.500277 7.926863 8.497348 5.113219 4.611787 6.281717 4.595803 4.969270 6.174135 0.000000 3.405439 2.795975 7.707342 9.833731 3.870984 5.359075 2.181087 3.503436 6.375791 3.841795 6.599421 1.105160 2.193631 6.066168 4.640511 2.825292 8.111341 8.641493 9.076254 5.746641 5.647346 6.501964 4.111955 4.778563 6.419121 1.791890 0.000000 3.810964 3.956551 6.739179 8.502115 3.492865 4.754192 3.488446 2.173216 5.388882 4.065211 5.010473 2.196908 1.104943 4.147100 2.627828 4.764007 6.449419 7.304822 7.169315 5.583582 4.837748 5.751020 3.982275 5.154139 4.795577 2.466619 2.629226 0.000000 3.516066 2.685035 6.357036 8.302916 2.944232 4.378768 2.907112 2.157714 4.880841 2.812761 4.776028 2.161044 1.109278 4.468518 3.104745 4.275186 6.281961 7.062723 7.103632 5.050819 4.860983 4.904741 2.498853 3.907291 4.335846 3.074690 2.391119 1.777528 0.000000 5.381175 6.402858 4.189651 4.836698 4.263617 4.006396 6.233891 3.437464 3.528568 5.353067 2.167207 5.883236 4.630590 1.105422 2.146334 7.642402 2.704346 3.870131 3.004111 5.074037 3.736375 4.322481 5.181175 5.932907 2.545776 5.987388 6.779483 4.571800 5.071069 0.000000 4.286751 5.821020 3.238156 4.290551 3.438484 2.816908 5.432103 3.083327 2.800340 4.807868 2.194994 5.380852 4.500425 1.108537 2.190087 6.676701 2.837910 3.334092 3.695955 3.791752 2.200104 3.848378 5.004700 5.241282 3.083086 5.343996 6.421327 4.685640 5.158404 1.763709 0.000000 4.376986 5.129408 5.458006 6.779227 3.535544 4.131323 4.780351 2.096659 4.310182 4.544988 3.414408 3.982470 2.657445 2.221116 1.100399 6.197610 4.621663 5.654984 5.153160 5.197340 3.987941 4.929999 4.377800 5.458678 3.380489 4.078859 4.742317 2.299726 3.235959 2.342841 2.887277 0.000000 2.640919 2.700579 6.826804 9.127907 3.846848 4.644072 2.156327 4.839978 5.974913 3.641686 7.022976 3.527021 4.693831 6.950255 6.111889 1.101651 8.298216 8.149208 9.576635 4.225135 5.032151 5.990459 4.624789 3.689714 7.208909 3.810236 3.842402 5.618516 4.972230 7.994679 6.900339 6.814164 0.000000 2.754485 3.430552 7.478595 9.693589 4.171505 5.124171 2.167464 4.681720 6.567505 4.437965 7.336347 2.834198 4.274213 6.874931 5.849829 1.103297 8.674204 8.683429 9.879582 5.000779 5.204387 6.821439 5.329604 4.847176 7.567874 2.638224 3.130050 4.932785 4.831641 7.822921 6.757344 6.337226 1.795745 0.000000 3.398219 2.702968 7.979398 10.283063 4.447709 5.643339 2.159106 4.972701 6.889531 4.089463 7.663684 2.883206 4.267358 7.433277 6.294288 1.103070 9.081909 9.199223 10.261561 5.504755 6.037544 6.872870 4.800750 4.494781 7.656071 3.272380 2.675717 5.042729 4.409970 8.372521 7.558027 6.756519 1.792790 1.794625 0.000000 7.450791 8.033400 4.511609 4.110216 6.077523 5.520070 8.288279 5.609925 4.297533 6.715496 2.910762 8.157657 6.803475 3.399789 4.571765 9.726939 2.150691 3.508841 1.095812 6.390076 5.568245 4.670692 6.277328 7.010283 2.894135 8.484885 8.971745 6.882260 6.884989 2.810291 3.988797 4.828627 9.904565 10.104794 10.409262 0.000000 8.038216 8.851314 4.063814 2.747425 6.757173 5.802868 9.084463 6.642182 4.490328 7.439939 3.566564 9.207265 8.016811 4.291758 5.711776 10.410364 2.125178 2.710501 1.096084 6.457975 5.775256 4.889484 7.181756 7.489206 3.938703 9.481891 10.115773 8.235524 8.178527 3.952646 4.481834 6.186204 10.414595 10.765239 11.200348 1.877682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.158083"
                                 y3="-0.814271"
                                 z3="-0.865705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.066834"
                                 y3="-0.698776"
                                 z3="1.298134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.542648"
                                 y3="-1.627546"
                                 z3="-0.192176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.844332"
                                 y3="-1.466239"
                                 z3="-0.520669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.052755"
                                 y3="-0.283163"
                                 z3="0.019256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.203009"
                                 y3="-1.026939"
                                 z3="-0.449629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.384474"
                                 y3="-0.433255"
                                 z3="-0.14608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.052561"
                                 y3="1.24059"
                                 z3="-0.128603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.452516"
                                 y3="-0.773685"
                                 z3="0.39748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.589516"
                                 y3="-0.728025"
                                 z3="1.416581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.01632"
                                 y3="0.685844"
                                 z3="0.420974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.611723"
                                 y3="1.079314"
                                 z3="-0.346938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.402707"
                                 y3="1.88038"
                                 z3="0.203848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.457287"
                                 y3="1.586476"
                                 z3="-0.721767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.009845"
                                 y3="2.005283"
                                 z3="-0.505859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.526824"
                                 y3="-1.335343"
                                 z3="-0.579779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.517255"
                                 y3="0.468613"
                                 z3="0.300949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.776379"
                                 y3="-0.931924"
                                 z3="-0.173538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.527971"
                                 y3="1.339955"
                                 z3="0.538863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.020741"
                                 y3="-2.108506"
                                 z3="-0.432394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.407959"
                                 y3="-0.761699"
                                 z3="-1.500949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.312103"
                                 y3="-1.144107"
                                 z3="1.430953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.28948"
                                 y3="-0.046585"
                                 z3="2.233097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.268606"
                                 y3="-1.76152"
                                 z3="1.647923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.758789"
                                 y3="1.168913"
                                 z3="1.380122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.737451"
                                 y3="1.258026"
                                 z3="-1.431167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.540454"
                                 y3="1.389903"
                                 z3="0.165286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.429198"
                                 y3="2.921796"
                                 z3="-0.164458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.509507"
                                 y3="1.927766"
                                 z3="1.306956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.082674"
                                 y3="2.496832"
                                 z3="-0.767599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.596907"
                                 y3="1.079026"
                                 z3="-1.697398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.180876"
                                 y3="3.082966"
                                 z3="-0.620328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.236419"
                                 y3="-2.390346"
                                 z3="-0.452234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.779582"
                                 y3="-1.156739"
                                 z3="-1.638778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.418173"
                                 y3="-1.134564"
                                 z3="0.03824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.348985"
                                 y3="2.362853"
                                 z3="0.888788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.566429"
                                 y3="1.025909"
                                 z3="0.382724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9742503 0.2160278 0.1931481</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= 11325 NPrTT= 57744 LenC2= 10238 LenP2D= 33784.</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= 226 RedAO= T EigKep= 8.38D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 220 221 222 222 MxSgAt= 37 MxSgA2= 37.</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">-881.779875716341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.891359182200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111483465858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.935715714102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044356531902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-881.447749559731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.487966154371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.092287306459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.644537746728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.126421984780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034134678322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131173115559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004751130778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131355679810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182564251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131389754243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034074433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131394973926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005219683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131497022701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102048776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131497202075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131497191880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131497394506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131497422453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131497424023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.131497424153</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">-882.131497424164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-882.131497424</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">8.778975228356e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.071794930053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.805106358973e+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=335023546.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175392 IEndB=      175392 NGot=  2818572288 MDV=  2489397171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2489397171 LenY=  2489345654</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=  25651 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 2818571688 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=334859074.</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= 25651 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.00D+02 6.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.17D+02 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.61D-01 4.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.44D-04 1.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.46D-08 1.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.08D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.39D-15 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 522 with 114 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 167.77 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">231.945 -14.008 154.758 0.188 2.657 116.600</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">361.703 -38.570 279.920 14.185 11.758 215.708</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">PT2424.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 12:36:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.80714 -18.77765 -18.76920 -18.76173 -10.02950 -10.00530 -9.98108 -9.98027 -9.95623 -9.94321 -9.94002 -9.92696 -9.92435 -9.92315 -9.91608 -9.91530 -9.91174 -9.90546 -9.89159 -1.00626 -0.98916 -0.94148 -0.89824 -0.78528 -0.75909 -0.74338 -0.71482 -0.70247 -0.66149 -0.63752 -0.62344 -0.60510 -0.57360 -0.56950 -0.53217 -0.51845 -0.50328 -0.49651 -0.45930 -0.44354 -0.44260 -0.43490 -0.42689 -0.41839 -0.40664 -0.40393 -0.39709 -0.38835 -0.38398 -0.37659 -0.36950 -0.36610 -0.35756 -0.34996 -0.34721 -0.34098 -0.33540 -0.32853 -0.32412 -0.31585 -0.30332 -0.30061 -0.29309 -0.27842 -0.25622 -0.25486 -0.23586 -0.22817 -0.22298 -0.21070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.09793 -0.04500 0.01189 0.02586 0.04133 0.05991 0.07281 0.07461 0.08343 0.08756 0.09324 0.10211 0.10800 0.11337 0.11522 0.11913 0.12214 0.12977 0.13410 0.13766 0.14535 0.14960 0.15294 0.15909 0.16486 0.16958 0.17837 0.18362 0.18690 0.18877 0.19633 0.19885 0.20588 0.21070 0.21785 0.22238 0.22929 0.23356 0.24184 0.25438 0.25933 0.26545 0.26871 0.27295 0.28774 0.29632 0.30491 0.30656 0.31508 0.32175 0.32436 0.33271 0.33562 0.34679 0.35174 0.35921 0.36207 0.37061 0.38120 0.39927 0.40118 0.40329 0.41313 0.41875 0.42951 0.43820 0.44512 0.45387 0.45654 0.47039 0.47427 0.48040 0.49421 0.50037 0.52697 0.53739 0.54516 0.55278 0.56299 0.57472 0.59875 0.60982 0.62201 0.64141 0.68290 0.70559 0.72156 0.75267 0.76388 0.77679 0.78865 0.80143 0.82204 0.82736 0.85915 0.86404 0.87879 0.88648 0.90119 0.91409 0.91780 0.93194 0.94241 0.96126 0.98294 0.99442 1.00228 1.01611 1.03390 1.05036 1.05883 1.08354 1.08593 1.09152 1.09990 1.12505 1.13421 1.14784 1.15817 1.16971 1.18299 1.20524 1.21492 1.23113 1.24205 1.24931 1.27608 1.28676 1.35123 1.38210 1.41422 1.47428 1.57244 1.68620 1.78156 1.79139 1.85643 22.33414 22.41213 22.50344 22.52051 22.53172 22.56515 22.60328 22.62287 22.63093 22.63912 22.65531 22.68154 22.68580 22.71569 22.74754 41.52261 41.55025 41.56509 41.60124</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.268502 -0.269357 -0.216936 -0.204301 0.084632 -0.587519 0.341052 0.565559 -0.083600 -0.371159 -0.271894 -0.410949 -0.608795 -0.517812 -0.415612 -0.737816 0.347235 0.089865 -0.692868 0.259266 0.243274 0.246331 0.213111 0.219044 0.262633 0.221543 0.217511 0.229222 0.234832 0.233874 0.242900 0.217120 0.244460 0.222466 0.225828 0.234150 0.261214</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O C C C C C C C C C C C C C C C</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04975841e+00 2.00265263e+00 6.14945276e-01</array>
                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.31945324e+02 -1.40082933e+01 1.54758290e+02 1.88065686e-01 2.65697551e+00 1.16600370e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
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                               dataType="xsd:double"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        x3="-4.828615"
                        y3="1.268949"
                        z3="-1.645709"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.482381"
                        y3="1.245131"
                        z3="0.025429"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.226594"
                        y3="-2.395356"
                        z3="0.939424"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.467205"
                        y3="-1.072563"
                        z3="0.452811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,15,14,13,12,6,10,17,8,11,9,18,7,5,4,2,3,1/CRV:1.3,3.3,9.3,10.3,13.3,16.1/rA:37OOOO1CCCC3CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s2;s5;s3s6;s2s5;s9;s7;s8s12;s11;s8s14;s7;s11;s3s4s17;s17;s6;s6;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
