<?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">000097996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.1786"
                        y3="0.3499"
                        z3="-0.4441"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.6122"
                        y3="-1.1732"
                        z3="-0.0833"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.0854"
                        y3="-0.7326"
                        z3="0.1364"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6223"
                        y3="-0.0266"
                        z3="0.2302"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.3662"
                        y3="0.6429"
                        z3="-0.4416"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4756"
                        y3="1.6802"
                        z3="0.2255"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0301"
                        y3="1.2572"
                        z3="0.3936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4353"
                        y3="-1.6215"
                        z3="-1.5524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3926"
                        y3="-2.4001"
                        z3="0.8353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7777"
                        y3="-0.4095"
                        z3="0.3124"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1425"
                        y3="2.4263"
                        z3="0.7531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8163"
                        y3="0.2749"
                        z3="-0.1755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7507"
                        y3="1.5850"
                        z3="-0.9131"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2121"
                        y3="-0.2724"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4267"
                        y3="-1.5806"
                        z3="0.7225"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3141"
                        y3="-0.7119"
                        z3="1.2112"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.7744"
                        y3="-1.4616"
                        z3="-0.3088"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.4183"
                        y3="0.9079"
                        z3="-0.2852"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2017"
                        y3="0.6461"
                        z3="-1.5251"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8810"
                        y3="1.9175"
                        z3="1.2176"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5249"
                        y3="2.6021"
                        z3="-0.3672"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1732"
                        y3="-2.3848"
                        z3="-1.8246"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.4431"
                        y3="-2.0561"
                        z3="-1.7222"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.5463"
                        y3="-0.7847"
                        z3="-2.2505"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.3567"
                        y3="-2.1073"
                        z3="1.8911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.4698"
                        y3="-2.9403"
                        z3="0.5976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.2092"
                        y3="-3.1237"
                        z3="0.7209"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9520"
                        y3="-1.3381"
                        z3="0.8422"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.0072"
                        y3="3.1331"
                        z3="-0.0693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.7781"
                        y3="2.1604"
                        z3="1.2752"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6735"
                        y3="3.0095"
                        z3="1.5209"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.1163"
                        y3="2.4295"
                        z3="-0.3235"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.7999"
                        y3="1.7696"
                        z3="-1.4170"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4418"
                        y3="1.5278"
                        z3="-1.7671"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.0837"
                        y3="-1.5051"
                        z3="1.7576"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.9206"
                        y3="-2.3937"
                        z3="0.1958"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.4974"
                        y3="-1.8084"
                        z3="0.7398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 22 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19648.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=000097996.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">000097996</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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">14 3 4 8 9 5 16 17 7 10 6 18 19 7 20 21 11 22 23 24 25 26 27 12 28 29 30 31 13 14 32 33 34 15 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2327 1.5533 1.5469 1.5461 1.5483 1.5182 1.0991 1.0974 1.3569 1.4537 1.5212 1.0962 1.0959 1.5155 1.0977 1.0971 1.5112 1.096 1.0964 1.0954 1.0962 1.0954 1.0971 1.3361 1.0832 1.0928 1.0912 1.1007 1.5049 1.5096 1.0929 1.0918 1.1001 1.5093 1.0931 1.093 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 3 4 4 8 2 2 2 5 5 16 2 2 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 2 2 2 22 22 23 2 2 2 25 25 26 4 4 12 7 7 7 29 29 30 10 10 13 12 12 12 32 32 33 1 1 12 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 8 9 8 9 9 5 16 17 16 17 17 7 10 10 6 18 19 18 19 19 7 20 21 20 21 21 6 11 11 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 29 30 31 30 31 31 13 14 14 32 33 34 33 34 34 12 15 15 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.5931 108.975 105.9841 109.5281 112.1079 108.5264 112.2448 109.939 110.4659 108.4671 109.346 106.1759 122.2344 115.6262 122.1287 110.0324 110.0126 110.5658 109.5416 110.1016 106.5243 114.6281 109.1191 108.0453 108.2013 109.7146 106.8592 122.5063 125.7366 111.7569 111.1546 111.4455 111.8673 107.1423 107.7897 107.2057 111.3705 112.4278 110.8068 108.2478 107.5166 106.2106 126.3729 114.1049 119.5146 113.2063 114.8852 107.0063 114.4067 104.0037 101.6739 126.2302 119.3605 114.4093 113.184 114.2908 107.929 114.1832 104.4076 101.3964 119.9774 119.915 120.1077 110.3741 110.404 109.0848 111.2483 107.8363 107.7982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 6 6 6 4 4 28 28 10 10 10 14 14 14 10 10 13 13 1 1 1 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">5 16 17 5 16 17 5 16 17 7 10 7 10 7 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 6 11 6 11 12 28 12 28 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 29 30 31 29 30 31 13 14 13 14 32 33 34 32 33 34 1 15 1 15 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">44.3552 -76.4703 166.6766 -76.7254 162.449 45.5959 166.659 45.8334 -71.0197 -12.8719 168.2947 107.8862 -70.9472 -131.5856 49.581 -53.6111 -173.0541 66.9396 -175.9457 64.6114 -55.3949 61.3708 -58.0722 -178.0784 -71.6883 166.6255 47.945 50.2869 -71.3993 169.9202 171.3941 49.7079 -68.9725 -60.4023 178.8199 61.4356 61.2682 -59.5096 -176.8939 176.6432 55.8654 -61.5189 -2.6213 177.488 176.1367 -3.7541 138.8482 -42.1713 -39.9866 138.9939 44.0057 -77.5006 166.6651 165.0662 43.5599 -72.2744 -78.1078 160.3859 44.5516 -13.3328 166.5718 108.6743 -71.4212 -135.0858 44.8187 109.902 -24.0836 -136.1158 -69.9988 156.0156 43.9834 -0.0576 179.969 -178.9882 1.0384 107.7585 -25.2586 -137.2136 -72.267 154.7159 42.7609 -179.9743 0.0068 0.0493 -179.9696 117.8463 -118.744 -0.4632 -62.1348 61.2749 179.5557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</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= 9045 NPrTT= 44932 LenC2= 8530 LenP2D= 28419.</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= 194 RedAO= T EigKep= 9.19D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 207</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">0.00228 0.00258 0.00356 0.00468 0.00635 0.00647 0.00688 0.00710 0.00775 0.01046 0.01316 0.01477 0.01876 0.02368 0.02970 0.03050 0.03461 0.04211 0.04463 0.04781 0.04899 0.05241 0.05246 0.05382 0.05472 0.05574 0.05603 0.05870 0.06076 0.06830 0.06995 0.07125 0.07281 0.07380 0.07478 0.07824 0.07876 0.08391 0.09586 0.09820 0.12105 0.13068 0.15369 0.15762 0.15933 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16036 0.16053 0.16072 0.16138 0.16200 0.16386 0.18901 0.20833 0.23049 0.24661 0.25010 0.25023 0.25431 0.26140 0.26621 0.27046 0.27837 0.27955 0.29200 0.29518 0.30293 0.31197 0.31290 0.31617 0.32373 0.33333 0.33453 0.33644 0.33813 0.33956 0.33970 0.34013 0.34038 0.34094 0.34114 0.34125 0.34142 0.34181 0.34195 0.34273 0.34366 0.34427 0.34484 0.34495 0.34612 0.34658 0.35431 0.36601 0.36846 0.52847 0.55906 0.84366</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.76930262D-08.</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">0.00112869 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">2.40147 2.94247 2.94113 2.94550 2.94462 2.90806 2.09738 2.09324 2.60594 2.79949 2.90835 2.09084 2.09216 2.88043 2.10141 2.09709 2.86759 2.09171 2.08871 2.08804 2.09007 2.08816 2.09065 2.60539 2.07671 2.09519 2.08125 2.09373 2.86064 2.83800 2.09165 2.08324 2.08513 2.89448 2.08865 2.08953 2.08034 1.93931 1.91890 1.87403 1.90323 1.93636 1.89135 1.96716 1.90239 1.89433 1.89610 1.93518 1.86575 2.13835 2.00861 2.13563 1.90442 1.93104 1.92154 1.92448 1.91699 1.86521 1.98189 1.91657 1.93123 1.89702 1.89292 1.83835 2.13973 2.16296 1.97933 1.92586 1.93718 1.94590 1.88688 1.88864 1.87730 1.94299 1.96204 1.90882 1.89407 1.88269 1.87020 2.23867 2.00657 2.03632 1.94170 1.96902 1.91615 1.88235 1.85739 1.89315 2.17253 2.09578 2.01429 1.94192 1.94043 1.91622 1.88998 1.85129 1.92187 2.09194 2.08607 2.10514 1.94507 1.94725 1.88971 1.87960 1.90202 1.89939 0.75677 -1.34981 2.90730 -1.35186 2.82475 0.79867 2.87717 0.77059 -1.25549 -0.17672 2.92864 1.94112 -1.23671 -2.26024 0.84511 -1.10580 3.08603 0.99347 3.04718 0.95582 -1.13674 0.93759 -1.15377 3.03685 -1.21357 2.94030 0.86520 0.90867 -1.22064 2.98744 2.99762 0.86830 -1.20681 -1.08863 3.07426 1.01643 1.02154 -1.09875 3.12660 3.06695 0.94665 -1.11118 -0.07019 3.01608 3.11026 -0.08666 2.21017 -0.86768 -0.96760 2.23774 0.81327 -1.31451 2.94665 2.93754 0.80977 -1.21227 -1.29457 2.86084 0.83880 -0.26120 2.93041 1.87741 -1.21417 -2.41566 0.77594 1.89278 -0.22537 -2.33907 -1.29960 2.86543 0.75174 -0.04842 3.13149 3.02851 -0.07477 1.83330 -0.27487 -2.40590 -1.34500 2.83002 0.69899 3.11552 -0.03469 0.00889 -3.14131 2.07884 -2.10257 -0.01283 -1.05417 1.04761 3.13735</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00012 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00005 0.00003 0.00003 0.00006 0.00004 0.00005 0.00008 0.00006 -0.00014 -0.00023 -0.00013 -0.00022 -0.00013 -0.00022 -0.00047 -0.00047 -0.00044 -0.00046 -0.00046 -0.00043 -0.00050 -0.00050 -0.00047 0.00039 0.00040 0.00039 0.00039 0.00040 0.00038 0.00039 0.00040 0.00038 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00025 0.00026 0.00033 0.00035 -0.00049 -0.00065 -0.00057 -0.00073 0.00006 0.00009 0.00009 0.00005 0.00008 0.00008 0.00007 0.00010 0.00010 -0.00020 -0.00021 -0.00022 -0.00024 -0.00020 -0.00021 0.00020 0.00026 0.00020 0.00021 0.00027 0.00022 0.00025 0.00007 0.00040 0.00023 -0.00010 0.00000 -0.00009 0.00007 0.00017 0.00008 -0.00004 0.00001 -0.00020 -0.00015 0.00016 0.00012 0.00014 0.00012 0.00008 0.00010</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">0.00002 -0.00005 0.00006 0.00007 -0.00010 0.00006 0.00001 0.00002 0.00003 0.00009 0.00004 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00006 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00006 0.00005 0.00001 -0.00004 0.00008 -0.00010 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00008 0.00010 0.00002 -0.00023 0.00020 0.00001 0.00005 -0.00013 -0.00001 0.00007 -0.00004 0.00006 -0.00006 0.00009 -0.00002 0.00007 -0.00006 -0.00001 -0.00004 0.00004 0.00000 0.00011 0.00000 0.00003 -0.00012 0.00001 -0.00002 0.00011 -0.00010 0.00000 0.00009 -0.00016 -0.00001 0.00003 0.00004 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00006 -0.00003 -0.00006 0.00004 -0.00017 0.00005 0.00018 -0.00007 0.00002 0.00007 0.00001 -0.00009 0.00005 -0.00021 0.00002 0.00022 0.00003 0.00008 -0.00010 0.00007 -0.00008 -0.00001 -0.00012 0.00009 0.00005 0.00060 0.00057 0.00057 0.00088 0.00085 0.00085 0.00080 0.00077 0.00078 -0.00104 -0.00075 -0.00112 -0.00083 -0.00114 -0.00085 -0.00022 -0.00021 -0.00011 -0.00003 -0.00002 0.00008 -0.00014 -0.00013 -0.00003 0.00028 0.00028 0.00027 0.00031 0.00030 0.00030 0.00015 0.00015 0.00014 0.00017 0.00021 0.00026 0.00009 0.00013 0.00017 0.00017 0.00022 0.00026 0.00072 0.00076 0.00041 0.00045 -0.00091 -0.00131 -0.00062 -0.00102 -0.00058 -0.00049 -0.00048 -0.00063 -0.00054 -0.00053 -0.00064 -0.00055 -0.00054 0.00013 0.00009 0.00011 0.00007 0.00002 -0.00002 0.00011 0.00039 0.00018 0.00015 0.00043 0.00022 0.00018 -0.00019 0.00058 0.00022 0.00023 0.00054 0.00029 0.00058 0.00089 0.00064 -0.00024 -0.00004 -0.00057 -0.00037 0.00067 0.00051 0.00052 0.00047 0.00031 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.40149 2.94242 2.94119 2.94557 2.94452 2.90813 2.09739 2.09326 2.60597 2.79958 2.90839 2.09086 2.09213 2.88040 2.10143 2.09709 2.86766 2.09170 2.08873 2.08803 2.09009 2.08815 2.09065 2.60540 2.07676 2.09524 2.08125 2.09369 2.86072 2.83790 2.09170 2.08324 2.08509 2.89449 2.08866 2.08956 2.08033 1.93922 1.91900 1.87405 1.90300 1.93656 1.89136 1.96721 1.90226 1.89433 1.89617 1.93514 1.86581 2.13829 2.00870 2.13561 1.90449 1.93098 1.92153 1.92444 1.91703 1.86521 1.98200 1.91657 1.93126 1.89689 1.89292 1.83833 2.13984 2.16286 1.97933 1.92595 1.93703 1.94589 1.88691 1.88868 1.87731 1.94302 1.96205 1.90880 1.89404 1.88268 1.87021 2.23862 2.00659 2.03638 1.94167 1.96896 1.91619 1.88218 1.85745 1.89333 2.17246 2.09580 2.01435 1.94193 1.94034 1.91627 1.88977 1.85131 1.92208 2.09197 2.08615 2.10504 1.94515 1.94716 1.88970 1.87948 1.90211 1.89944 0.75737 -1.34924 2.90787 -1.35098 2.82560 0.79952 2.87797 0.77137 -1.25471 -0.17776 2.92789 1.93999 -1.23755 -2.26138 0.84427 -1.10601 3.08582 0.99335 3.04715 0.95580 -1.13666 0.93745 -1.15390 3.03681 -1.21329 2.94058 0.86547 0.90898 -1.22034 2.98774 2.99777 0.86845 -1.20666 -1.08846 3.07447 1.01669 1.02163 -1.09862 3.12677 3.06712 0.94687 -1.11092 -0.06947 3.01684 3.11067 -0.08621 2.20926 -0.86899 -0.96822 2.23671 0.81269 -1.31500 2.94617 2.93691 0.80922 -1.21280 -1.29521 2.86029 0.83827 -0.26107 2.93050 1.87751 -1.21410 -2.41565 0.77593 1.89289 -0.22498 -2.33888 -1.29945 2.86587 0.75197 -0.04824 3.13131 3.02909 -0.07455 1.83353 -0.27432 -2.40560 -1.34442 2.83091 0.69963 3.11528 -0.03473 0.00832 3.14150 2.07951 -2.10206 -0.01231 -1.05370 1.04792 3.13767</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000043 0.000010 0.003914 0.001129</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.004620e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">14 3 4 8 9 5 16 17 7 10 6 18 19 7 20 21 11 22 23 24 25 26 27 12 28 29 30 31 13 14 32 33 34 15 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2708 1.5571 1.5564 1.5587 1.5582 1.5389 1.1099 1.1077 1.379 1.4814 1.539 1.1064 1.1071 1.5243 1.112 1.1097 1.5175 1.1069 1.1053 1.1049 1.106 1.105 1.1063 1.3787 1.0989 1.1087 1.1013 1.108 1.5138 1.5018 1.1069 1.1024 1.1034 1.5317 1.1053 1.1057 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 3 4 4 8 2 2 2 5 5 16 2 2 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 2 2 2 22 22 23 2 2 2 25 25 26 4 4 12 7 7 7 29 29 30 10 10 13 12 12 12 32 32 33 1 1 12 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 8 9 8 9 9 5 16 17 16 17 17 7 10 10 6 18 19 18 19 19 7 20 21 20 21 21 6 11 11 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 29 30 31 30 31 31 13 14 14 32 33 34 33 34 34 12 15 15 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.114 109.9447 107.3743 109.0471 110.9455 108.3662 112.7098 108.9987 108.5372 108.6388 110.8776 106.8995 122.5182 115.0851 122.3627 109.1154 110.6404 110.0959 110.2646 109.8355 106.8689 113.5539 109.8112 110.6514 108.691 108.4562 105.3299 122.5977 123.9283 113.4072 110.3436 110.9925 111.4918 108.1104 108.2112 107.5614 111.325 112.4165 109.3673 108.5221 107.8702 107.1548 128.2663 114.9683 116.6727 111.2511 112.8166 109.7873 107.8506 106.4207 108.4695 124.477 120.0796 115.4102 111.2637 111.1784 109.7912 108.2877 106.0709 110.1148 119.8594 119.523 120.6157 111.4446 111.569 108.2727 107.6932 108.9776 108.8269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 6 6 6 4 4 28 28 10 10 10 14 14 14 10 10 13 13 1 1 1 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">5 16 17 5 16 17 5 16 17 7 10 7 10 7 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 6 11 6 11 12 28 12 28 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 29 30 31 29 30 31 13 14 13 14 32 33 34 32 33 34 1 15 1 15 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">43.3599 -77.3382 166.576 -77.4556 161.8462 45.7605 164.8498 44.1517 -71.9341 -10.1251 167.7986 111.2178 -70.8585 -129.5024 48.4213 -63.3575 176.8164 56.9214 174.5906 54.7645 -65.1305 53.7197 -66.1064 173.9986 -69.5322 168.4671 49.5721 52.0632 -69.9375 171.1675 171.7509 49.7501 -69.1448 -62.3737 176.1421 58.2373 58.5301 -62.954 179.1412 175.7232 54.239 -63.6658 -4.0216 172.8086 178.2047 -4.965 126.6333 -49.7143 -55.4394 128.213 46.5969 -75.3156 168.8303 168.3088 46.3963 -69.4577 -74.1735 163.914 48.0599 -14.9656 167.9 107.5675 -69.5668 -138.4073 44.4583 108.4483 -12.913 -134.0186 -74.4614 164.1773 43.0717 -2.774 179.4214 173.5206 -4.284 105.0402 -15.7486 -137.8477 -77.063 162.1482 40.0491 178.506 -1.9876 0.5096 180.016 119.1086 -120.4682 -0.7351 -60.3995 60.0237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.1786"
                                 y3="0.3499"
                                 z3="-0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.6122"
                                 y3="-1.1732"
                                 z3="-0.0833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.0854"
                                 y3="-0.7326"
                                 z3="0.1364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.6223"
                                 y3="-0.0266"
                                 z3="0.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.3662"
                                 y3="0.6429"
                                 z3="-0.4416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4756"
                                 y3="1.6802"
                                 z3="0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0301"
                                 y3="1.2572"
                                 z3="0.3936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.4353"
                                 y3="-1.6215"
                                 z3="-1.5524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3926"
                                 y3="-2.4001"
                                 z3="0.8353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7777"
                                 y3="-0.4095"
                                 z3="0.3124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1425"
                                 y3="2.4263"
                                 z3="0.7531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8163"
                                 y3="0.2749"
                                 z3="-0.1755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7507"
                                 y3="1.5850"
                                 z3="-0.9131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2121"
                                 y3="-0.2724"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4267"
                                 y3="-1.5806"
                                 z3="0.7225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.3141"
                                 y3="-0.7119"
                                 z3="1.2112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.7744"
                                 y3="-1.4616"
                                 z3="-0.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.4183"
                                 y3="0.9079"
                                 z3="-0.2852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2017"
                                 y3="0.6461"
                                 z3="-1.5251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.8810"
                                 y3="1.9175"
                                 z3="1.2176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.5249"
                                 y3="2.6021"
                                 z3="-0.3672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1732"
                                 y3="-2.3848"
                                 z3="-1.8246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.4431"
                                 y3="-2.0561"
                                 z3="-1.7222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.5463"
                                 y3="-0.7847"
                                 z3="-2.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.3567"
                                 y3="-2.1073"
                                 z3="1.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.4698"
                                 y3="-2.9403"
                                 z3="0.5976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.2092"
                                 y3="-3.1237"
                                 z3="0.7209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9520"
                                 y3="-1.3381"
                                 z3="0.8422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.0072"
                                 y3="3.1331"
                                 z3="-0.0693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.7781"
                                 y3="2.1604"
                                 z3="1.2752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.6735"
                                 y3="3.0095"
                                 z3="1.5209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.1163"
                                 y3="2.4295"
                                 z3="-0.3235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.7999"
                                 y3="1.7696"
                                 z3="-1.4170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.4418"
                                 y3="1.5278"
                                 z3="-1.7671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.0837"
                                 y3="-1.5051"
                                 z3="1.7576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.9206"
                                 y3="-2.3937"
                                 z3="0.1958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.4974"
                                 y3="-1.8084"
                                 z3="0.7398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.998614 0.000000 7.367122 1.553292 0.000000 4.862620 1.546892 2.564000 0.000000 7.550488 2.550120 1.518201 2.903194 0.000000 6.818830 2.997117 2.490261 2.519506 1.521244 0.000000 5.353082 2.544232 2.872232 1.356887 2.555834 1.515472 0.000000 6.052324 1.546131 2.522899 2.526329 3.176438 3.891577 3.498288 0.000000 6.343314 1.548333 2.476810 2.567686 3.845181 4.265395 3.701668 2.511803 0.000000 3.565824 2.539968 3.880581 1.453743 4.341425 3.867604 2.460208 3.137482 2.991006 0.000000 4.941319 3.976931 4.361150 2.553498 3.872992 2.505670 1.511247 4.834392 4.986346 3.013759 0.000000 2.378704 3.722916 5.013881 2.490435 5.202359 4.533881 3.064438 4.008128 4.298183 1.336091 3.054131 0.000000 2.764079 4.427791 5.464484 3.087963 5.224225 4.378023 3.089946 4.565188 5.368264 2.535076 2.658611 1.504898 0.000000 1.232714 4.908404 6.315742 3.849094 6.656410 6.017718 4.526587 5.082495 5.140648 2.458050 4.370564 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|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="194">1.13248 0.85920 0.97395 0.85015 1.18389 1.19269 1.01468 0.28681 0.36157 0.34724 1.17436 0.81391 0.72178 0.53955 0.86199 0.85626 0.85675 0.01343 -0.03067 -0.04350 1.17427 0.81414 0.72278 0.63795 0.87028 0.88834 0.91398 0.12588 0.12347 0.18786 1.17433 0.81373 0.74379 0.46444 0.89687 0.91379 0.79736 -0.11071 -0.13030 0.20491 1.17422 0.81420 0.72199 0.61956 0.90718 0.87018 0.90997 0.19979 0.06245 0.19202 1.17423 0.81415 0.72502 0.62579 0.87553 0.90573 0.91411 0.08384 0.17390 0.21307 1.17443 0.81382 0.75081 0.42516 0.89010 0.90945 0.75739 -0.02896 -0.08572 0.18598 1.17424 0.81421 0.72607 0.70313 0.92563 0.91980 0.87056 0.23546 0.24986 0.14770 1.17424 0.81421 0.72529 0.71494 0.92413 0.88776 0.90432 0.24012 0.19185 0.21405 1.17433 0.81367 0.75053 0.59461 0.93703 0.91068 0.79145 0.02556 0.19653 0.21391 1.17417 0.81416 0.72381 0.74462 0.92781 0.89615 0.92042 0.18625 0.21709 0.23840 1.17440 0.81379 0.75206 0.43661 0.90995 0.87062 0.80716 -0.04702 -0.06257 0.10597 1.17415 0.81421 0.72218 0.73895 0.94844 0.88614 0.91622 0.22239 0.17443 0.23354 1.17461 0.81381 0.79289 0.34306 0.89420 0.85294 0.72667 0.09112 0.07197 0.14543 1.17416 0.81422 0.72844 0.70070 0.94724 0.89310 0.91770 0.26406 0.17223 0.19135 0.51851 0.27609 0.51942 0.27243 0.51945 0.26767 0.51992 0.26257 0.51616 0.25886 0.51721 0.26231 0.51574 0.26649 0.51498 0.25997 0.51592 0.25491 0.51469 0.25847 0.51718 0.26978 0.51435 0.25811 0.52509 0.22199 0.51390 0.24308 0.51565 0.23582 0.51514 0.25458 0.51248 0.24163 0.51549 0.25439 0.51068 0.22945 0.51046 0.25295 0.51074 0.25280 0.50885 0.23029</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9524 -0.7586 1.0218</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1522</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.0609 -87.6750 -92.5193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7369 4.7973 -0.3864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9758 8.4101 3.5657 -5.7369 4.7973 -0.3864</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-85.8333 10.8199 1.5385 7.5056 -21.8185 21.0635 6.0188 4.0937 -1.0887 -0.7903</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3643.8925 -1316.6481 -426.7973 -99.8735 69.5200 5.1255 11.2662 -17.3240 1.7719 -731.1680 -605.0687 -293.8502 10.1673 -2.0070 -2.6507</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="4.231035"
                                 y3="0.181209"
                                 z3="-0.668228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.624913"
                                 y3="-1.135397"
                                 z3="-0.136796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.107882"
                                 y3="-0.715576"
                                 z3="0.084751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.652905"
                                 y3="0.020878"
                                 z3="0.238086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.404897"
                                 y3="0.706544"
                                 z3="-0.422702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.552643"
                                 y3="1.71299"
                                 z3="0.370615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.091472"
                                 y3="1.30059"
                                 z3="0.505759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.399979"
                                 y3="-1.525355"
                                 z3="-1.629061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.360713"
                                 y3="-2.393008"
                                 z3="0.744502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.774327"
                                 y3="-0.364486"
                                 z3="0.333644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.197174"
                                 y3="2.41118"
                                 z3="1.024916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.857114"
                                 y3="0.205826"
                                 z3="-0.301315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.765641"
                                 y3="1.341929"
                                 z3="-1.297533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.239351"
                                 y3="-0.329103"
                                 z3="-0.059062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.469094"
                                 y3="-1.479402"
                                 z3="0.925884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.337858"
                                 y3="-0.760336"
                                 z3="1.169627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.762138"
                                 y3="-1.457339"
                                 z3="-0.413968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.479944"
                                 y3="0.943577"
                                 z3="-0.311941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.168665"
                                 y3="0.78251"
                                 z3="-1.501659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.980056"
                                 y3="1.8492"
                                 z3="1.388137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.592212"
                                 y3="2.716739"
                                 z3="-0.101007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.011197"
                                 y3="-2.409937"
                                 z3="-1.891971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.339317"
                                 y3="-1.772067"
                                 z3="-1.818308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.676758"
                                 y3="-0.69982"
                                 z3="-2.309347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.362563"
                                 y3="-2.137631"
                                 z3="1.820634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.400761"
                                 y3="-2.883537"
                                 z3="0.501783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.160585"
                                 y3="-3.137322"
                                 z3="0.570842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.974765"
                                 y3="-1.252925"
                                 z3="0.948609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.008066"
                                 y3="3.173707"
                                 z3="0.242572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.778099"
                                 y3="2.043201"
                                 z3="1.380445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.699513"
                                 y3="2.937598"
                                 z3="1.860444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.096218"
                                 y3="2.297752"
                                 z3="-0.847812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.733113"
                                 y3="1.469914"
                                 z3="-1.661952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.446246"
                                 y3="1.151508"
                                 z3="-2.14489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.143511"
                                 y3="-1.208381"
                                 z3="1.946743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.914511"
                                 y3="-2.3879"
                                 z3="0.626361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.545487"
                                 y3="-1.70963"
                                 z3="0.942699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.025612 0.000000 7.431750 1.557090 0.000000 4.969907 1.556377 2.567643 0.000000 7.657919 2.577369 1.538880 2.912086 0.000000 7.031631 3.038331 2.507577 2.547511 1.539033 0.000000 5.564201 2.575163 2.882374 1.379003 2.562590 1.524257 0.000000 5.961868 1.558692 2.551437 2.536769 3.233632 3.976710 3.555080 0.000000 6.315856 1.558228 2.510309 2.565989 3.892079 4.291819 3.711085 2.527482 0.000000 3.640104 2.563586 3.905990 1.481428 4.380078 3.922499 2.506652 3.150783 2.973568 0.000000 5.239136 3.995775 4.374098 2.557407 3.910354 2.542402 1.517466 4.897616 4.951028 3.020925 0.000000 2.402234 3.735031 5.064506 2.573976 5.287175 4.708396 3.247158 3.920274 4.266390 1.378716 3.292807 0.000000 2.796688 4.356640 5.467656 3.154784 5.282377 4.644134 3.378855 4.283967 5.281454 2.560331 3.223307 1.513786 0.000000 1.270802 4.931249 6.360614 3.919240 6.734303 6.156457 4.661646 5.041756 5.105489 2.496360 4.527015 1.501804 2.549114 0.000000 2.424742 5.215030 6.674395 4.440133 7.338174 6.838202 5.357576 5.498884 4.918802 2.975828 5.346771 2.635240 3.975581 1.531694 0.000000 7.845531 2.186685 1.109887 2.947378 2.166044 2.715203 3.119998 3.489024 2.599125 4.214930 4.465798 5.484968 6.045833 6.704873 6.849165 0.000000 8.163351 2.179037 1.107693 3.503945 2.193192 3.482734 3.947724 2.657231 2.825663 4.725756 5.453879 5.861297 6.258828 7.100685 7.354346 1.781460 0.000000 8.751531 3.536101 2.189225 3.974938 1.106426 2.184576 3.503974 4.161324 4.688121 5.452997 4.720504 6.379866 6.335409 7.827591 8.401800 2.530361 2.507998 0.000000 7.470725 2.815029 2.182808 3.152118 1.107124 2.179607 2.934768 2.910452 4.289271 4.497902 4.226807 5.199216 4.970110 6.661790 7.420853 3.089461 2.559728 1.777870 0.000000 7.681840 3.615197 2.879797 3.175061 2.182955 1.112019 2.155532 4.794555 4.586161 4.484167 2.862199 5.380813 5.476476 6.746882 7.272194 2.643000 3.846094 2.441328 3.086149 0.000000 7.301188 3.971889 3.475803 3.338197 2.191992 1.109732 2.150783 4.663875 5.323626 4.584371 2.664071 5.112858 4.723628 6.579213 7.443221 3.776314 4.346217 2.598486 2.456698 1.766521 0.000000 6.868555 2.203249 2.825068 3.505847 3.716666 4.734025 4.512539 1.106885 2.715585 4.110520 5.919635 4.933177 5.356712 5.937818 6.232158 3.722176 2.481477 4.453904 3.418157 5.462421 5.461496 0.000000 5.101576 2.210337 3.521755 2.746224 4.181987 4.672881 3.925333 1.105298 2.827863 2.802210 5.060008 3.322293 3.794604 4.240749 4.703215 4.352310 3.713075 5.175776 3.825094 5.510750 5.307922 1.790946 0.000000 6.194473 2.216392 2.789278 2.838503 2.919546 3.710933 3.502716 1.104945 3.506104 3.620175 4.794246 4.164209 4.128270 5.419349 6.128153 3.855668 2.918065 3.814214 2.252876 4.676267 4.169855 1.791802 1.783139 0.000000 6.546739 2.214685 2.842828 2.768977 4.158488 4.283238 3.691037 3.503809 1.106020 3.149839 4.762665 4.512292 5.622808 5.289768 4.957697 2.494502 3.348761 4.874401 4.777746 4.324137 5.363735 3.778665 3.797705 4.384377 0.000000 5.675836 2.227628 3.493204 2.927241 4.771603 5.076993 4.240756 2.717276 1.105006 2.784730 5.324391 3.909875 5.077932 4.482197 4.138506 3.685178 3.764505 5.652317 5.011484 5.462343 6.043914 2.923672 2.573317 3.781434 1.794660 0.000000 7.307581 2.189840 2.645470 3.515403 4.160619 4.870249 4.565337 2.831349 1.106326 4.044576 5.903138 5.298982 6.242577 6.119002 5.879460 2.719297 2.521342 4.776240 4.547150 5.119073 5.908275 2.572324 3.299845 3.804076 1.788351 1.779370 0.000000 3.908221 2.819617 4.207493 2.185572 4.990136 4.644710 3.314496 3.515396 2.606896 1.098945 3.847717 2.113954 3.521918 2.645222 2.504693 4.346287 4.933219 6.013938 5.226358 5.045491 5.439048 4.280600 3.106790 4.236835 2.646929 2.179591 3.677510 0.000000 5.268261 4.618061 4.975971 3.218100 4.250641 2.936829 2.179818 5.246105 5.750644 3.624809 1.108725 3.547256 2.978820 4.786060 5.848844 5.236759 5.997557 5.027789 4.330075 3.449546 2.646635 6.304434 5.368206 4.929608 5.703969 6.075492 6.676091 4.589065 0.000000 4.425703 4.263798 4.938676 2.728103 4.747152 3.496089 2.193591 5.151286 4.965772 2.625407 1.101348 2.714505 2.939148 3.709146 4.456098 4.984513 6.007283 5.632083 5.047060 3.763167 3.742640 6.190260 5.102637 5.212010 4.717580 5.141449 6.010752 3.330106 1.786297 0.000000 6.188874 4.629753 4.722182 3.337883 4.184430 2.674573 2.160694 5.708349 5.486152 3.925185 1.107956 4.321125 4.312303 5.465390 6.144963 4.594867 5.819630 4.794479 4.695194 2.570712 2.734662 6.663127 5.986977 5.618983 5.118512 5.985049 6.379847 4.603817 1.775206 1.792675 0.000000 3.011553 5.112619 6.085431 3.731086 5.742380 4.841324 3.603866 5.239264 6.040618 3.198553 2.963043 2.175312 1.106855 2.971404 4.392912 6.553712 6.972034 6.735492 5.517469 5.565000 4.765988 6.334308 4.841189 5.035560 6.225463 5.907796 7.047906 4.134258 2.526706 2.601416 3.944637 0.000000 3.857941 3.830671 4.751903 2.762408 4.386525 3.871254 2.838441 3.677336 5.009721 2.710927 2.995109 2.170860 1.102404 3.476629 4.783404 5.437340 5.507591 5.410686 3.965110 4.820221 3.879292 4.757877 3.418332 3.306712 5.434579 4.991989 5.880943 3.779852 2.660727 3.096266 4.076001 1.790585 0.000000 2.511471 5.082983 6.269421 4.069599 6.115538 5.624226 4.423077 4.714352 5.950220 3.352116 4.315335 2.154103 1.103403 2.678041 4.171038 6.935203 6.953144 7.167639 5.663668 6.512589 5.658044 5.711100 4.051334 4.522568 6.407093 5.602849 6.855083 4.185247 3.976545 4.000728 5.397093 1.766014 1.808158 0.000000 3.154638 5.204261 6.541390 4.340894 7.222386 6.592781 5.128981 5.790522 4.810069 2.987856 5.011104 2.951028 4.350625 2.192161 1.105265 6.543149 7.302255 8.237090 7.463156 6.867235 7.245576 6.538385 5.159790 6.450421 4.602620 4.178028 5.809247 2.387827 5.660330 4.060622 5.653797 4.604273 5.099605 4.774591 0.000000 3.163782 4.770487 6.273694 4.321970 7.114144 6.839041 5.446779 4.944263 4.276859 2.959777 5.733463 2.950608 4.351195 2.194077 1.105734 6.483535 6.820987 8.164381 7.182270 7.299264 7.543899 5.532186 4.116193 5.705063 4.447728 3.354430 5.130430 2.270381 6.294460 4.976701 6.553248 4.979772 4.987746 4.519570 1.785250 0.000000 2.503844 6.290380 7.765196 5.523985 8.420856 7.900953 6.405282 6.480468 5.948906 4.049939 6.283364 3.527590 4.696616 2.148341 1.100867 7.943537 8.421450 9.490628 8.467219 8.336515 8.463381 7.177457 5.611449 7.093085 5.988239 5.102727 6.866439 3.599815 6.713568 5.335595 7.067461 5.026327 5.606060 4.703842 1.795798 1.794492 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9505145 0.3737442 0.3150894</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= 192 192 192 192 192 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="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= 9045 NPrTT= 44932 LenC2= 8513 LenP2D= 28271.</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= 194 RedAO= T EigKep= 1.06D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 192 192 192 192 192 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">-620.593603464904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.747992451672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154388986768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.925530044861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177537593189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.284994246319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.640535798542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.697500549959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.412506303641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.998530548985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301029999025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.013707556070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015177007086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.014901426028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001193869957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015115174873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213748845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015118122550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002947677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348079854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229957305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015347616858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000462996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348429837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000812979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348493888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348500982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348503131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348503268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348503282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.015348503257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-621.015348503</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">6.185517343373e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.533835721322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.249009188125e+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=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   939524096 MDV=   760492167</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492167 LenY=   760454090</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=  18915 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">-1.55498451e+00 -2.98457032e-01 4.02007939e-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 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040583222 0.026284080 -0.018746058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010026461 -0.004804220 0.002947014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001911215 0.001296113 -0.000329369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006011239 -0.013266269 -0.003137797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003604525 0.000834723 -0.001319731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005944 -0.002441155 -0.001352773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007057626 0.020661407 -0.005496561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003256697 0.000373285 -0.001872703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004060973 0.000265420 0.000141157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026645792 -0.010733691 0.013794688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019068811 0.003374483 0.029516895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037383695 0.016161390 -0.007726291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017253518 -0.013387571 -0.031936431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034980834 -0.010981131 0.011077465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005333187 -0.003675047 0.001351604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686685 -0.000048213 0.007333090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828652 -0.007208440 -0.002724954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007000485 0.002075643 -0.000021384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001541012 -0.000709075 -0.006993888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002804541 0.004299779 0.007333115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301399 0.009005466 -0.000504671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005198421 -0.004880176 -0.000157056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006484083 -0.001177373 -0.000409595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820742 0.004931181 -0.003495495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096322 0.001902152 0.006113533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006399731 -0.003011619 -0.000861728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005440129 -0.002291634 -0.001871441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004609732 -0.010009853 0.000301023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005550733 0.001114019 -0.003898551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008020433 -0.002980944 -0.006928794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009044069 0.005092961 0.004412438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002458721 0.004101410 0.001987715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008551240 0.002371364 0.008043061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010495392 -0.002296230 -0.001113709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005197641 -0.003844357 0.006426375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005945925 -0.006985736 0.000889776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004723767 0.000587858 -0.000769968</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040583222</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010458469</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040414367766</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428328894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013961127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428041120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000287774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428445163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428463541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428466743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428467511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428467526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040428467513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-621.040428468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.176653974070e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.506194639509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.235687374256e+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=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   939524096 MDV=   760492167</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492167 LenY=   760454090</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-18.741728 -9.978307 -9.920343 -9.916147 -9.914854 -9.913511 -9.907253 -9.899715 -9.894182 -9.893500 -9.891786 -9.888451 -9.887134 -9.882036 -9.880032 -0.934497 -0.777829 -0.734107 -0.716857 -0.687274 -0.662239 -0.638678 -0.617263 -0.610337 -0.599009 -0.556681 -0.523514 -0.508154 -0.456607 -0.437032 -0.428768 -0.419684 -0.405531 -0.400469 -0.390052 -0.382368 -0.379773 -0.372112 -0.361646 -0.353619 -0.350968 -0.347937 -0.343793 -0.339417 -0.326240 -0.319207 -0.314011 -0.309979 -0.306751 -0.304655 -0.300737 -0.280080 -0.274354 -0.262665 -0.237604 -0.198399 -0.189673 -0.088826 -0.012278 0.028123 0.073588 0.075265 0.083528 0.102925 0.106198 0.110294 0.116339 0.120854 0.124249 0.131269 0.139184 0.141476 0.145058 0.146608 0.151456 0.152492 0.155477 0.162714 0.174100 0.174471 0.180593 0.187275 0.190682 0.194287 0.196668 0.208937 0.210500 0.213230 0.218524 0.224480 0.236645 0.242408 0.243304 0.255447 0.261093 0.265880 0.271864 0.275343 0.283484 0.302613 0.309875 0.312539 0.327980 0.334275 0.345373 0.349478 0.354325 0.362840 0.364564 0.375658 0.385725 0.393927 0.399557 0.409133 0.412739 0.419657 0.438745 0.449357 0.459946 0.471163 0.483821 0.488710 0.495118 0.505475 0.506789 0.521749 0.532200 0.539369 0.558573 0.580914 0.581937 0.602059 0.620282 0.637586 0.650835 0.675172 0.717238 0.738883 0.767328 0.800294 0.811356 0.830436 0.864526 0.878637 0.893858 0.907720 0.921609 0.956868 0.967945 0.976482 0.989817 1.001313 1.046001 1.053447 1.064554 1.073912 1.088378 1.098481 1.106137 1.112751 1.129449 1.137696 1.140903 1.161210 1.169190 1.186935 1.190198 1.199302 1.226001 1.236173 1.257556 1.305464 1.317640 1.350583 1.371248 1.408298 1.448237 1.462536 1.670857 22.370105 22.503247 22.576212 22.585179 22.607408 22.621990 22.627864 22.644219 22.657504 22.663633 22.687135 22.706055 22.767275 22.784516 41.552445</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">29.117295 15.957052 15.960076 15.954892 15.956160 15.953346 15.954603 15.956827 15.957714 15.954780 15.957191 15.955434 15.956214 15.956249 15.955605 2.614261 1.371145 1.504784 1.387095 1.489975 1.412570 1.455351 1.329591 1.412271 1.450039 1.434605 1.488187 1.407074 1.405767 1.112883 1.214594 1.151369 1.064821 1.099834 1.042399 1.019106 1.025922 1.236783 1.011682 1.115694 1.151256 1.148699 1.060462 1.637055 1.100589 1.353977 1.319671 1.260944 1.187081 1.324002 1.558179 1.227231 1.358364 1.434968 1.315622 1.372739 2.260624 1.757658 1.617088 1.639550 1.122214 1.037352 1.060881 1.086998 1.072425 0.945440 1.103008 1.157033 1.063628 1.114979 1.163805 1.099417 0.900904 1.223761 1.065408 1.077895 1.021910 1.098598 1.042362 1.163741 1.127210 1.234233 1.193629 1.216350 1.326465 1.394782 1.328379 1.286827 1.446901 1.485761 1.497957 1.439441 1.424400 1.396783 1.231701 1.167005 1.271730 1.401820 1.168230 1.832331 1.493351 1.560429 1.768782 1.661802 1.578492 1.553491 1.845961 1.547778 1.843002 1.702659 2.051535 2.111168 2.126323 2.165697 2.377185 2.024498 1.841051 2.214341 1.687750 2.193626 2.177858 2.362062 1.907270 2.389406 2.055496 2.205699 2.261603 1.930584 2.323699 2.470197 2.063135 2.459542 2.463817 2.015282 2.044672 1.909107 2.040793 2.166505 2.584469 2.187188 2.265305 2.532901 2.627793 2.940863 2.958925 2.917590 3.111274 3.158903 3.018740 2.998886 2.859071 3.067933 2.855776 2.707376 2.790706 2.630983 2.602874 2.705984 2.763771 2.695371 2.625948 2.719438 2.661898 2.645730 2.703099 2.660947 2.924153 2.743766 3.009831 2.713365 2.608787 2.727711 2.685565 3.042031 2.743307 3.134810 2.846544 2.851353 5.143177 57.415570 57.415668 57.410425 57.404627 57.403648 57.388605 57.391069 57.398254 57.398083 57.386843 57.380706 57.390680 57.403576 57.396716 105.844622</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.176653974071D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2932.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T17:54:57.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.202656 0.236128 -0.458961 0.231782 -0.471550 -0.505360 0.207546 -0.766659 -0.790899 -0.408295 -0.842896 0.239019 -0.830645 0.093290 -0.803196 0.205404 0.208148 0.212887 0.217516 0.224979 0.220480 0.217772 0.225042 0.229169 0.226845 0.213036 0.227544 0.252924 0.243013 0.248528 0.230281 0.245893 0.230121 0.259871 0.236582 0.236457 0.260856</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="52">-9.91351 -9.90725 -9.89971 -9.89418 -9.89350 -9.89179 -9.88845 -9.88713 -9.88204 -9.88003 -0.93450 -0.77783 -0.73411 -0.71686 -0.68727 -0.66224 -0.63868 -0.61726 -0.61034 -0.59901 -0.55668 -0.52351 -0.50815 -0.45661 -0.43703 -0.42877 -0.41968 -0.40553 -0.40047 -0.39005 -0.38237 -0.37977 -0.37211 -0.36165 -0.35362 -0.35097 -0.34794 -0.34379 -0.33942 -0.32624 -0.31921 -0.31401 -0.30998 -0.30675 -0.30465 -0.30074 -0.28008 -0.27435 -0.26266 -0.23760 -0.19840 -0.18967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.08883 -0.01228 0.02812 0.07359 0.07526 0.08353 0.10292 0.10620 0.11029 0.11634 0.12085 0.12425 0.13127 0.13918 0.14148 0.14506 0.14661 0.15146 0.15249 0.15548 0.16271 0.17410 0.17447 0.18059 0.18727 0.19068 0.19429 0.19667 0.20894 0.21050 0.21323 0.21852 0.22448 0.23664 0.24241 0.24330 0.25545 0.26109 0.26588 0.27186 0.27534 0.28348 0.30261 0.30988 0.31254 0.32798 0.33428 0.34537 0.34948 0.35432 0.36284 0.36456 0.37566 0.38573 0.39393 0.39956 0.40913 0.41274 0.41966 0.43874 0.44936 0.45995 0.47116 0.48382 0.48871 0.49512 0.50547 0.50679 0.52175 0.53220 0.53937 0.55857 0.58091 0.58194 0.60206 0.62028 0.63759 0.65083 0.67517 0.71724 0.73888 0.76733 0.80029 0.81136 0.83044 0.86453 0.87864 0.89386 0.90772 0.92161 0.95687 0.96795 0.97648 0.98982 1.00131 1.04600 1.05345 1.06455 1.07391 1.08838 1.09848 1.10614 1.11275 1.12945 1.13770 1.14090 1.16121 1.16919 1.18693 1.19020 1.19930 1.22600 1.23617 1.25756 1.30546 1.31764 1.35058 1.37125 1.40830 1.44824 1.46254 1.67086 22.37011 22.50325 22.57621 22.58518 22.60741 22.62199 22.62786 22.64422 22.65750 22.66363 22.68714 22.70605 22.76728 22.78452 41.55244</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="194">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-18.74173 -9.97831 -9.92034 -9.91615 -9.91485 -9.91351 -9.90725 -9.89971 -9.89418 -9.89350 -9.89179 -9.88845 -9.88713 -9.88204 -9.88003 -0.93450 -0.77783 -0.73411 -0.71686 -0.68727 -0.66224 -0.63868 -0.61726 -0.61034 -0.59901 -0.55668 -0.52351 -0.50815 -0.45661 -0.43703 -0.42877 -0.41968 -0.40553 -0.40047 -0.39005 -0.38237 -0.37977 -0.37211 -0.36165 -0.35362 -0.35097 -0.34794 -0.34379 -0.33942 -0.32624 -0.31921 -0.31401 -0.30998 -0.30675 -0.30465 -0.30074 -0.28008 -0.27435 -0.26266 -0.23760 -0.19840 -0.18967 -0.08883 -0.01228 0.02812 0.07359 0.07526 0.08353 0.10292 0.10620 0.11029 0.11634 0.12085 0.12425 0.13127 0.13918 0.14148 0.14506 0.14661 0.15146 0.15249 0.15548 0.16271 0.17410 0.17447 0.18059 0.18727 0.19068 0.19429 0.19667 0.20894 0.21050 0.21323 0.21852 0.22448 0.23664 0.24241 0.24330 0.25545 0.26109 0.26588 0.27186 0.27534 0.28348 0.30261 0.30988 0.31254 0.32798 0.33428 0.34537 0.34948 0.35432 0.36284 0.36456 0.37566 0.38573 0.39393 0.39956 0.40913 0.41274 0.41966 0.43874 0.44936 0.45995 0.47116 0.48382 0.48871 0.49512 0.50547 0.50679 0.52175 0.53220 0.53937 0.55857 0.58091 0.58194 0.60206 0.62028 0.63759 0.65083 0.67517 0.71724 0.73888 0.76733 0.80029 0.81136 0.83044 0.86453 0.87864 0.89386 0.90772 0.92161 0.95687 0.96795 0.97648 0.98982 1.00131 1.04600 1.05345 1.06455 1.07391 1.08838 1.09848 1.10614 1.11275 1.12945 1.13770 1.14090 1.16121 1.16919 1.18693 1.19020 1.19930 1.22600 1.23617 1.25756 1.30546 1.31764 1.35058 1.37125 1.40830 1.44824 1.46254 1.67086 22.37011 22.50325 22.57621 22.58518 22.60741 22.62199 22.62786 22.64422 22.65750 22.66363 22.68714 22.70605 22.76728 22.78452 41.55244</array>
                        <matrix cols="194"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="194">0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11885 0.00712 0.02578 -0.00317 0.02107 0.02176 0.01182 0.00096 -0.00150 0.00358 -0.01988 0.02192 -0.01374 0.02771 0.00795 0.02556 -0.00735 -0.01042 0.00551 0.00221 0.01332 0.00416 0.02552 0.00610 -0.01290 -0.01107 0.00727 0.00481 -0.03153 -0.00072 0.01001 0.01481 0.00711 -0.00168 -0.00255 0.00394 0.00011 0.00057 0.00154 0.00032 -0.00108 0.00021 -0.00040 -0.00153 -0.00009 -0.00670 -0.00462 -0.00309 -0.00978 -0.00372 0.00785 0.00486 0.00629 -0.00444 -0.00115 -0.01352 -0.00221 -0.00320 0.00703 0.00450 0.00502 0.00910 -0.00422 -0.01128 -0.00930 -0.01196 -0.00317 0.00190 0.00617 -0.01912 0.01641 0.00713 0.00641 -0.00048 0.02106 -0.00452 0.02373 -0.00298 -0.01600 -0.01128 0.01101 0.02298 -0.00424 -0.01072 -0.00072 -0.00894 0.00144 0.00981 -0.00640 0.00603 -0.00186 -0.00596 0.00750 0.00099 -0.00167 -0.00716 -0.00669 0.00029 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|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="194">1.13255 0.85915 0.97648 0.86810 1.16655 1.13207 1.06184 0.30368 0.37632 0.35311 1.17440 0.81392 0.72222 0.54634 0.85691 0.84946 0.85256 0.00348 -0.01484 -0.03108 1.17431 0.81417 0.72181 0.65076 0.86533 0.87928 0.91044 0.12148 0.11490 0.18419 1.17439 0.81380 0.74213 0.48924 0.88065 0.90033 0.79888 -0.09539 -0.10423 0.20141 1.17427 0.81423 0.72128 0.63521 0.90388 0.85867 0.90058 0.20325 0.06515 0.17776 1.17427 0.81417 0.72318 0.64754 0.86876 0.90103 0.90350 0.08401 0.17693 0.20274 1.17447 0.81386 0.75064 0.44921 0.88476 0.89263 0.76123 -0.05615 -0.07007 0.18340 1.17427 0.81423 0.72462 0.71094 0.92218 0.91396 0.86224 0.24070 0.24346 0.14400 1.17427 0.81422 0.72416 0.72205 0.91928 0.87954 0.90024 0.23828 0.18734 0.21532 1.17441 0.81375 0.74903 0.62607 0.91785 0.86859 0.80509 0.01871 0.21817 0.20281 1.17419 0.81426 0.72205 0.74917 0.92046 0.89966 0.91120 0.19949 0.21489 0.20675 1.17446 0.81386 0.75321 0.45874 0.89709 0.84199 0.82123 -0.06378 0.00707 0.05558 1.17418 0.81429 0.72183 0.73929 0.94371 0.89076 0.90108 0.22453 0.18590 0.19871 1.17467 0.81385 0.79215 0.36421 0.88272 0.79921 0.76251 0.07659 0.10019 0.12166 1.17421 0.81425 0.72661 0.71341 0.94227 0.89026 0.90095 0.26526 0.18006 0.18688 0.51376 0.28737 0.51480 0.28339 0.51460 0.27711 0.51454 0.27773 0.51018 0.27104 0.51169 0.27076 0.51149 0.27560 0.51091 0.25968 0.51240 0.26469 0.51083 0.26694 0.51281 0.27270 0.51089 0.26705 0.51827 0.24361 0.50758 0.26465 0.51037 0.24584 0.50893 0.27122 0.50725 0.26095 0.50990 0.26619 0.50540 0.24255 0.50585 0.25648 0.50622 0.26141 0.50599 0.23534</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 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.229849 0.226640 -0.436665 0.198800 -0.454274 -0.496138 0.216028 -0.750606 -0.774698 -0.394484 -0.812127 0.240545 -0.794294 0.112245 -0.794161 0.198875 0.201805 0.208291 0.207730 0.218777 0.217541 0.212902 0.229402 0.222908 0.222236 0.214489 0.222065 0.238119 0.227769 0.243791 0.219851 0.231801 0.223918 0.252059 0.237667 0.232368 0.258672</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">-1.63182386e+00 -2.33185390e-01 5.98986586e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1477 -0.5927 1.5225</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4579</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.8260 -88.0921 -93.1156</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8478 6.1731 -0.3299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.1481 8.5858 3.5623 -4.8478 6.1731 -0.3299</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.7832 11.3341 6.4268 6.7194 -14.9056 30.4232 4.2413 4.3342 1.9489 -3.2701</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3742.2127 -1250.0885 -527.1354 -37.8425 131.7086 40.7845 -3.6491 4.0468 -11.6975 -730.4353 -641.1835 -302.4077 0.4457 4.4714 9.2938</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">-621.0404285</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.572E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.709E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.0318521,6.3833518,2.6485003,-3.6042576,4.5895594,-0.2452448</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6318239 -0.2331854 0.5989866</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="4.23103483"
                        y3="0.1812085"
                        z3="-0.66822794">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003881 -0.000005729 -0.000019496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000040371 -0.000033926 0.000033263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011266 -0.000001079 0.000004034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000072614 -0.000010409 -0.000000735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003018 0.000014899 -0.000016467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000023127 -0.000008781 0.000002867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000067866 0.000019050 0.000009250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013353 0.000009796 -0.000026758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019416 0.000017459 -0.000031680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000034586 -0.000015909 -0.000009553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003124 0.000013879 0.000036426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051845 -0.000043746 -0.000008184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007939 0.000003099 -0.000021296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014122 0.000025114 0.000009050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005714 0.000001933 0.000006241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013125 -0.000001133 0.000003819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003814 0.000004409 -0.000006855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001037 0.000004901 0.000009644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007945 0.000006858 0.000009864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006643 0.000010679 0.000010184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007376 0.000007121 0.000001067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000323 0.000007269 -0.000007737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005105 0.000005446 0.000007814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001938 0.000003643 0.000002694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001326 -0.000005606 0.000003682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008291 -0.000002093 -0.000000442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003688 -0.000000591 -0.000003555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007556 -0.000005686 0.000015862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000019012 0.000004399 -0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012393 -0.000007062 -0.000013772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001591 -0.000007070 -0.000006278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000386 0.000012841 -0.000004499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003469 0.000011012 0.000021579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005171 -0.000001364 0.000009176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011520 -0.000018377 -0.000002174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000015504 -0.000010537 -0.000007343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005941 -0.000004710 -0.000008646</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.6249131"
                        y3="-1.13539678"
                        z3="-0.13679557"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.10788215"
                        y3="-0.71557555"
                        z3="0.08475104"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.65290474"
                        y3="0.02087832"
                        z3="0.23808642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.40489724"
                        y3="0.70654427"
                        z3="-0.42270245"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.55264283"
                        y3="1.71299009"
                        z3="0.37061547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.09147154"
                        y3="1.30058967"
                        z3="0.50575851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39997858"
                        y3="-1.52535525"
                        z3="-1.62906134"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.36071313"
                        y3="-2.39300824"
                        z3="0.744502"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.77432713"
                        y3="-0.36448569"
                        z3="0.33364408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19717431"
                        y3="2.41117985"
                        z3="1.02491576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.85711417"
                        y3="0.20582582"
                        z3="-0.30131533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.76564065"
                        y3="1.34192913"
                        z3="-1.29753331"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.23935117"
                        y3="-0.32910256"
                        z3="-0.05906173"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.46909421"
                        y3="-1.47940163"
                        z3="0.92588382"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.33785813"
                        y3="-0.76033608"
                        z3="1.16962732"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.76213785"
                        y3="-1.45733933"
                        z3="-0.41396812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.47994404"
                        y3="0.94357689"
                        z3="-0.31194144"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16866544"
                        y3="0.78251035"
                        z3="-1.50165851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.98005628"
                        y3="1.84920035"
                        z3="1.38813689"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5922121"
                        y3="2.71673903"
                        z3="-0.10100707"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.01119707"
                        y3="-2.40993719"
                        z3="-1.89197068"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.33931659"
                        y3="-1.77206705"
                        z3="-1.81830756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.67675824"
                        y3="-0.6998197"
                        z3="-2.30934699"/>
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                        id="a25"
                        x3="-1.36256311"
                        y3="-2.13763137"
                        z3="1.82063353"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.40076069"
                        y3="-2.88353656"
                        z3="0.50178321"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.16058521"
                        y3="-3.1373221"
                        z3="0.57084218"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.97476488"
                        y3="-1.25292474"
                        z3="0.94860863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.00806565"
                        y3="3.17370712"
                        z3="0.24257167"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.77809908"
                        y3="2.04320067"
                        z3="1.38044542"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.69951318"
                        y3="2.93759752"
                        z3="1.86044361"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.09621778"
                        y3="2.29775175"
                        z3="-0.84781207"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.73311302"
                        y3="1.46991447"
                        z3="-1.66195236"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.4462459"
                        y3="1.15150805"
                        z3="-2.1448902"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.14351086"
                        y3="-1.20838135"
                        z3="1.94674346"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.91451098"
                        y3="-2.38790042"
                        z3="0.62636058"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.54548658"
                        y3="-1.70963026"
                        z3="0.94269906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000097996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H22O)]</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="4.23104"
                        y3="0.18121"
                        z3="-0.66823"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.62491"
                        y3="-1.1354"
                        z3="-0.1368"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.10788"
                        y3="-0.71558"
                        z3="0.08475"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.65291"
                        y3="0.02088"
                        z3="0.23809"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.4049"
                        y3="0.70654"
                        z3="-0.4227"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.55264"
                        y3="1.71299"
                        z3="0.37062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.09147"
                        y3="1.30059"
                        z3="0.50576"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39998"
                        y3="-1.52536"
                        z3="-1.62906"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.36071"
                        y3="-2.39301"
                        z3="0.7445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.77433"
                        y3="-0.36449"
                        z3="0.33364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.19717"
                        y3="2.41118"
                        z3="1.02492"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.85711"
                        y3="0.20583"
                        z3="-0.30132"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.76564"
                        y3="1.34193"
                        z3="-1.29753"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.23935"
                        y3="-0.3291"
                        z3="-0.05906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.46909"
                        y3="-1.4794"
                        z3="0.92588"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.33786"
                        y3="-0.76034"
                        z3="1.16963"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.76214"
                        y3="-1.45734"
                        z3="-0.41397"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.47994"
                        y3="0.94358"
                        z3="-0.31194"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16866"
                        y3="0.78251"
                        z3="-1.50166"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.98006"
                        y3="1.8492"
                        z3="1.38814"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59221"
                        y3="2.71674"
                        z3="-0.10101"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0112"
                        y3="-2.40994"
                        z3="-1.89197"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.33932"
                        y3="-1.77207"
                        z3="-1.81831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.67676"
                        y3="-0.69982"
                        z3="-2.30935"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.36256"
                        y3="-2.13763"
                        z3="1.82063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.40076"
                        y3="-2.88354"
                        z3="0.50178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.16059"
                        y3="-3.13732"
                        z3="0.57084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.97477"
                        y3="-1.25293"
                        z3="0.94861"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.00807"
                        y3="3.17371"
                        z3="0.24257"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.7781"
                        y3="2.0432"
                        z3="1.38045"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.69951"
                        y3="2.9376"
                        z3="1.86044"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.09622"
                        y3="2.29775"
                        z3="-0.84781"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.73311"
                        y3="1.46991"
                        z3="-1.66195"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.44625"
                        y3="1.15151"
                        z3="-2.14489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.14351"
                        y3="-1.20838"
                        z3="1.94674"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.91451"
                        y3="-2.3879"
                        z3="0.62636"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.54549"
                        y3="-1.70963"
                        z3="0.9427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 22 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20362.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=000097996-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000097996</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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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">0.000229 0.000041 0.025826 0.006461</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.760813e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1031.8014415157</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="4.231035"
                                 y3="0.181209"
                                 z3="-0.668228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.624913"
                                 y3="-1.135397"
                                 z3="-0.136796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.107882"
                                 y3="-0.715576"
                                 z3="0.084751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.652905"
                                 y3="0.020878"
                                 z3="0.238086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.404897"
                                 y3="0.706544"
                                 z3="-0.422702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.552643"
                                 y3="1.71299"
                                 z3="0.370615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.091472"
                                 y3="1.30059"
                                 z3="0.505759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.399979"
                                 y3="-1.525355"
                                 z3="-1.629061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.360713"
                                 y3="-2.393008"
                                 z3="0.744502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.774327"
                                 y3="-0.364486"
                                 z3="0.333644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.197174"
                                 y3="2.41118"
                                 z3="1.024916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.857114"
                                 y3="0.205826"
                                 z3="-0.301315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.765641"
                                 y3="1.341929"
                                 z3="-1.297533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.239351"
                                 y3="-0.329103"
                                 z3="-0.059062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.469094"
                                 y3="-1.479402"
                                 z3="0.925884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.337858"
                                 y3="-0.760336"
                                 z3="1.169627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.762138"
                                 y3="-1.457339"
                                 z3="-0.413968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.479944"
                                 y3="0.943577"
                                 z3="-0.311941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.168665"
                                 y3="0.78251"
                                 z3="-1.501659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.980056"
                                 y3="1.8492"
                                 z3="1.388137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.592212"
                                 y3="2.716739"
                                 z3="-0.101007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.011197"
                                 y3="-2.409937"
                                 z3="-1.891971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.339317"
                                 y3="-1.772067"
                                 z3="-1.818308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.676758"
                                 y3="-0.69982"
                                 z3="-2.309347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.362563"
                                 y3="-2.137631"
                                 z3="1.820634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.400761"
                                 y3="-2.883537"
                                 z3="0.501783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.160585"
                                 y3="-3.137322"
                                 z3="0.570842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.974765"
                                 y3="-1.252925"
                                 z3="0.948609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.008066"
                                 y3="3.173707"
                                 z3="0.242572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.778099"
                                 y3="2.043201"
                                 z3="1.380445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.699513"
                                 y3="2.937598"
                                 z3="1.860444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.096218"
                                 y3="2.297752"
                                 z3="-0.847812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.733113"
                                 y3="1.469914"
                                 z3="-1.661952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.446246"
                                 y3="1.151508"
                                 z3="-2.14489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.143511"
                                 y3="-1.208381"
                                 z3="1.946743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.914511"
                                 y3="-2.3879"
                                 z3="0.626361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.545487"
                                 y3="-1.70963"
                                 z3="0.942699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.025612 0.000000 7.431750 1.557090 0.000000 4.969908 1.556377 2.567643 0.000000 7.657919 2.577369 1.538880 2.912085 0.000000 7.031631 3.038331 2.507577 2.547511 1.539033 0.000000 5.564202 2.575164 2.882374 1.379004 2.562590 1.524257 0.000000 5.961869 1.558691 2.551436 2.536768 3.233631 3.976709 3.555081 0.000000 6.315857 1.558228 2.510309 2.565988 3.892079 4.291819 3.711085 2.527482 0.000000 3.640104 2.563585 3.905990 1.481428 4.380077 3.922500 2.506653 3.150783 2.973567 0.000000 5.239136 3.995775 4.374098 2.557408 3.910354 2.542403 1.517466 4.897616 4.951028 3.020926 0.000000 2.402235 3.735031 5.064505 2.573976 5.287174 4.708396 3.247158 3.920274 4.266390 1.378715 3.292806 0.000000 2.796688 4.356640 5.467656 3.154785 5.282377 4.644134 3.378856 4.283968 5.281453 2.560331 3.223307 1.513786 0.000000 1.270802 4.931249 6.360614 3.919240 6.734303 6.156457 4.661647 5.041756 5.105488 2.496360 4.527015 1.501804 2.549113 0.000000 2.424742 5.215030 6.674395 4.440133 7.338174 6.838202 5.357576 5.498884 4.918802 2.975828 5.346771 2.635240 3.975581 1.531695 0.000000 7.845531 2.186685 1.109887 2.947378 2.166043 2.715202 3.119998 3.489023 2.599125 4.214929 4.465798 5.484968 6.045833 6.704873 6.849165 0.000000 8.163351 2.179037 1.107693 3.503945 2.193191 3.482734 3.947724 2.657230 2.825663 4.725756 5.453879 5.861297 6.258828 7.100685 7.354346 1.781460 0.000000 8.751531 3.536101 2.189225 3.974938 1.106426 2.184575 3.503974 4.161324 4.688120 5.452997 4.720505 6.379866 6.335409 7.827591 8.401800 2.530360 2.507998 0.000000 7.470725 2.815029 2.182808 3.152117 1.107124 2.179607 2.934768 2.910451 4.289271 4.497902 4.226808 5.199216 4.970110 6.661789 7.420853 3.089461 2.559728 1.777871 0.000000 7.681840 3.615197 2.879797 3.175061 2.182955 1.112019 2.155531 4.794554 4.586160 4.484167 2.862199 5.380812 5.476476 6.746882 7.272194 2.643000 3.846093 2.441328 3.086150 0.000000 7.301188 3.971889 3.475803 3.338197 2.191992 1.109732 2.150782 4.663875 5.323626 4.584371 2.664071 5.112857 4.723628 6.579213 7.443221 3.776314 4.346217 2.598486 2.456698 1.766521 0.000000 6.868555 2.203249 2.825068 3.505847 3.716666 4.734024 4.512540 1.106885 2.715586 4.110520 5.919635 4.933177 5.356712 5.937818 6.232158 3.722176 2.481477 4.453904 3.418156 5.462421 5.461496 0.000000 5.101577 2.210337 3.521755 2.746224 4.181986 4.672881 3.925334 1.105299 2.827864 2.802211 5.060008 3.322294 3.794605 4.240749 4.703216 4.352310 3.713075 5.175776 3.825094 5.510750 5.307922 1.790946 0.000000 6.194473 2.216392 2.789278 2.838502 2.919547 3.710933 3.502716 1.104945 3.506104 3.620175 4.794247 4.164209 4.128271 5.419349 6.128153 3.855668 2.918066 3.814215 2.252876 4.676267 4.169856 1.791801 1.783138 0.000000 6.546739 2.214686 2.842828 2.768977 4.158487 4.283238 3.691036 3.503809 1.106020 3.149838 4.762665 4.512292 5.622807 5.289768 4.957696 2.494502 3.348761 4.874401 4.777746 4.324137 5.363735 3.778665 3.797706 4.384377 0.000000 5.675837 2.227628 3.493204 2.927241 4.771602 5.076993 4.240757 2.717276 1.105006 2.784730 5.324391 3.909876 5.077933 4.482198 4.138506 3.685178 3.764505 5.652317 5.011484 5.462343 6.043915 2.923672 2.573318 3.781434 1.794661 0.000000 7.307582 2.189840 2.645470 3.515402 4.160619 4.870249 4.565337 2.831348 1.106326 4.044575 5.903138 5.298981 6.242577 6.119002 5.879459 2.719297 2.521342 4.776240 4.547150 5.119073 5.908275 2.572325 3.299845 3.804076 1.788352 1.779370 0.000000 3.908222 2.819617 4.207493 2.185572 4.990135 4.644711 3.314497 3.515396 2.606896 1.098945 3.847717 2.113955 3.521918 2.645222 2.504693 4.346287 4.933219 6.013939 5.226358 5.045490 5.439049 4.280600 3.106791 4.236836 2.646929 2.179592 3.677510 0.000000 5.268261 4.618061 4.975971 3.218100 4.250640 2.936828 2.179817 5.246105 5.750644 3.624809 1.108725 3.547256 2.978820 4.786061 5.848844 5.236759 5.997557 5.027789 4.330075 3.449545 2.646635 6.304434 5.368206 4.929608 5.703968 6.075492 6.676091 4.589065 0.000000 4.425702 4.263798 4.938676 2.728103 4.747151 3.496089 2.193591 5.151285 4.965772 2.625407 1.101348 2.714505 2.939147 3.709147 4.456098 4.984513 6.007283 5.632083 5.047060 3.763167 3.742639 6.190260 5.102637 5.212010 4.717580 5.141450 6.010752 3.330106 1.786296 0.000000 6.188874 4.629754 4.722182 3.337885 4.184431 2.674574 2.160694 5.708349 5.486153 3.925186 1.107956 4.321125 4.312304 5.465390 6.144963 4.594868 5.819630 4.794480 4.695195 2.570712 2.734662 6.663127 5.986978 5.618983 5.118512 5.985050 6.379848 4.603817 1.775206 1.792675 0.000000 3.011552 5.112619 6.085431 3.731087 5.742380 4.841324 3.603867 5.239264 6.040618 3.198554 2.963043 2.175312 1.106855 2.971405 4.392912 6.553712 6.972034 6.735492 5.517469 5.565000 4.765988 6.334308 4.841190 5.035561 6.225463 5.907797 7.047906 4.134258 2.526706 2.601416 3.944638 0.000000 3.857941 3.830670 4.751903 2.762408 4.386525 3.871254 2.838442 3.677336 5.009720 2.710927 2.995109 2.170859 1.102404 3.476629 4.783404 5.437339 5.507591 5.410686 3.965109 4.820220 3.879292 4.757877 3.418332 3.306712 5.434579 4.991989 5.880942 3.779851 2.660727 3.096266 4.076001 1.790585 0.000000 2.511470 5.082983 6.269421 4.069599 6.115537 5.624226 4.423077 4.714353 5.950220 3.352116 4.315335 2.154103 1.103403 2.678041 4.171038 6.935202 6.953144 7.167639 5.663668 6.512588 5.658044 5.711099 4.051334 4.522568 6.407093 5.602849 6.855082 4.185247 3.976545 4.000727 5.397093 1.766014 1.808158 0.000000 3.154638 5.204261 6.541390 4.340894 7.222386 6.592781 5.128982 5.790522 4.810068 2.987855 5.011104 2.951028 4.350625 2.192161 1.105265 6.543149 7.302255 8.237089 7.463155 6.867235 7.245576 6.538385 5.159791 6.450421 4.602620 4.178028 5.809247 2.387826 5.660330 4.060622 5.653797 4.604273 5.099604 4.774591 0.000000 3.163782 4.770487 6.273693 4.321970 7.114143 6.839041 5.446779 4.944263 4.276859 2.959776 5.733463 2.950608 4.351195 2.194076 1.105733 6.483535 6.820987 8.164381 7.182270 7.299263 7.543898 5.532186 4.116194 5.705063 4.447728 3.354431 5.130430 2.270380 6.294460 4.976701 6.553248 4.979771 4.987745 4.519570 1.785249 0.000000 2.503845 6.290381 7.765196 5.523986 8.420856 7.900953 6.405283 6.480469 5.948906 4.049939 6.283364 3.527590 4.696615 2.148341 1.100868 7.943537 8.421451 9.490629 8.467218 8.336515 8.463381 7.177457 5.611450 7.093085 5.988239 5.102728 6.866439 3.599815 6.713569 5.335595 7.067461 5.026327 5.606059 4.703842 1.795798 1.794492 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H22O</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="-4.254866"
                                 y3="0.357581"
                                 z3="0.605684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.550362"
                                 y3="-1.178076"
                                 z3="0.106593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.051005"
                                 y3="-0.812706"
                                 z3="-0.091152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.628655"
                                 y3="0.023026"
                                 z3="-0.254128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.398034"
                                 y3="0.5860"
                                 z3="0.448611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.594686"
                                 y3="1.641179"
                                 z3="-0.332319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.120022"
                                 y3="1.289596"
                                 z3="-0.490795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.293955"
                                 y3="-1.589033"
                                 z3="1.588109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.246675"
                                 y3="-2.406149"
                                 z3="-0.803178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.81147"
                                 y3="-0.30369"
                                 z3="-0.372124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.275749"
                                 y3="2.444916"
                                 z3="-0.995909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.87793"
                                 y3="0.295919"
                                 z3="0.263477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.752855"
                                 y3="1.407091"
                                 z3="1.28387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.277361"
                                 y3="-0.179015"
                                 z3="-0.003814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.541271"
                                 y3="-1.29914"
                                 z3="-1.014635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.290922"
                                 y3="-0.844499"
                                 z3="-1.174332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.670137"
                                 y3="-1.589674"
                                 z3="0.398725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.482705"
                                 y3="0.782615"
                                 z3="0.353698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.153156"
                                 y3="0.649335"
                                 z3="1.526455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.038241"
                                 y3="1.78102"
                                 z3="-1.342413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.668453"
                                 y3="2.632814"
                                 z3="0.160351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.867063"
                                 y3="-2.502199"
                                 z3="1.838848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.222417"
                                 y3="-1.797478"
                                 z3="1.761432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.595453"
                                 y3="-0.789031"
                                 z3="2.288107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.27034"
                                 y3="-2.129274"
                                 z3="-1.87372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.265606"
                                 y3="-2.863229"
                                 z3="-0.58042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.014764"
                                 y3="-3.184821"
                                 z3="-0.636847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.039876"
                                 y3="-1.170873"
                                 z3="-1.007346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.108156"
                                 y3="3.198291"
                                 z3="-0.199913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.709262"
                                 y3="2.123002"
                                 z3="-1.36886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.80749"
                                 y3="2.967933"
                                 z3="-1.815222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.040712"
                                 y3="2.38414"
                                 z3="0.850692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.720155"
                                 y3="1.486808"
                                 z3="1.661322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.449655"
                                 y3="1.226537"
                                 z3="2.120152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.194134"
                                 y3="-1.020535"
                                 z3="-2.026309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.026092"
                                 y3="-2.234706"
                                 z3="-0.728363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.625623"
                                 y3="-1.486317"
                                 z3="-1.047137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9505145 0.3737443 0.3150894</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= 9045 NPrTT= 44932 LenC2= 8513 LenP2D= 28271.</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= 194 RedAO= T EigKep= 1.06D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 192 192 192 192 192 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">-620.640546526117</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.783679238897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143132712780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.910194471835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126515232937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-618.098162690550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.812031781285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.718072394249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.619909703700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.027532047410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309459653160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.038462519949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010930472539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.039818003629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001355483680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040352109278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000534105649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040354961646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002852369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040358123857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003162211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040380763268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022639411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040381116084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040380965211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040381156735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040381166484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040381167251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040381167373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.040381167373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-621.040381167</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">6.176656342267e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.506194896473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.235687439563e+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=182739598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134188 IEndB=      134188 NGot=   939524096 MDV=   760491839</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491839 LenY=   760453762</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=  18915 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= 939523528 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=182616119.</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= 18915 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= 7.81D-15 1.00D-09 XBig12= 4.65D+02 1.60D+01.</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= 7.81D-15 1.00D-09 XBig12= 1.68D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.57D-01 4.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 8.69D-05 7.52D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 3.55D-09 4.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.83D-13 5.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 2.63D-16 1.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 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 160.48 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">205.849 6.338 154.566 -9.343 2.887 121.010</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">375.614 5.588 269.914 -50.415 10.220 214.690</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">PT2566.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T18:05:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.74173 -9.97831 -9.92034 -9.91615 -9.91485 -9.91351 -9.90724 -9.89971 -9.89418 -9.89350 -9.89178 -9.88845 -9.88713 -9.88203 -9.88003 -0.93450 -0.77782 -0.73411 -0.71686 -0.68727 -0.66224 -0.63868 -0.61726 -0.61034 -0.59901 -0.55668 -0.52351 -0.50815 -0.45661 -0.43703 -0.42877 -0.41968 -0.40553 -0.40047 -0.39005 -0.38237 -0.37977 -0.37211 -0.36165 -0.35362 -0.35097 -0.34794 -0.34379 -0.33942 -0.32624 -0.31921 -0.31401 -0.30998 -0.30675 -0.30466 -0.30074 -0.28008 -0.27435 -0.26266 -0.23760 -0.19840 -0.18967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.08883 -0.01228 0.02812 0.07359 0.07527 0.08353 0.10293 0.10620 0.11030 0.11634 0.12086 0.12425 0.13127 0.13918 0.14148 0.14506 0.14660 0.15145 0.15249 0.15548 0.16272 0.17410 0.17447 0.18060 0.18727 0.19068 0.19429 0.19667 0.20894 0.21050 0.21323 0.21852 0.22448 0.23665 0.24241 0.24330 0.25545 0.26109 0.26588 0.27187 0.27535 0.28349 0.30262 0.30988 0.31255 0.32798 0.33427 0.34537 0.34948 0.35432 0.36285 0.36457 0.37563 0.38573 0.39392 0.39955 0.40913 0.41275 0.41966 0.43874 0.44936 0.45994 0.47117 0.48385 0.48872 0.49512 0.50548 0.50678 0.52175 0.53222 0.53938 0.55858 0.58092 0.58197 0.60207 0.62029 0.63759 0.65084 0.67519 0.71725 0.73889 0.76733 0.80030 0.81135 0.83044 0.86453 0.87865 0.89386 0.90773 0.92161 0.95687 0.96795 0.97648 0.98982 1.00131 1.04600 1.05345 1.06456 1.07391 1.08838 1.09848 1.10614 1.11275 1.12945 1.13770 1.14090 1.16121 1.16919 1.18694 1.19020 1.19931 1.22601 1.23617 1.25756 1.30547 1.31763 1.35058 1.37124 1.40830 1.44824 1.46253 1.67085 22.37011 22.50325 22.57621 22.58518 22.60741 22.62199 22.62787 22.64422 22.65751 22.66363 22.68714 22.70606 22.76728 22.78453 41.55245</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 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.229832 0.226548 -0.436554 0.199057 -0.454333 -0.496126 0.216008 -0.750648 -0.774649 -0.394590 -0.812126 0.240566 -0.794333 0.112231 -0.794159 0.198832 0.201779 0.208298 0.207730 0.218779 0.217546 0.212909 0.229404 0.222894 0.222216 0.214482 0.222057 0.238110 0.227763 0.243788 0.219847 0.231813 0.223908 0.252071 0.237671 0.232369 0.258673</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.229832 0.226548 -0.035942 0.199057 -0.038305 -0.059800 0.216008 -0.085441 -0.115894 -0.156480 -0.120729 0.240566 -0.086542 0.112231 -0.065445</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">1.62791899e+00 -2.85231039e-01 -5.87023663e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05849048e+02 6.33817826e+00 1.54565896e+02 -9.34267992e+00 2.88705255e+00 1.21010174e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-18.2066 -9.4806 -7.2106 -0.0007 0.0002 0.0007 39.9465 51.3466 64.7819</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                             dictRef="cc:zpe.sumelectthermalfe"
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               <property>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,15,8,9,5,6,3,10,7,12,14,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,15.1/rA:37O1CCC3CCC3CCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s12;s1s12;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
