<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080183</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="2.6701"
                        y3="0.9324"
                        z3="-0.8363"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.1873"
                        y3="-0.0311"
                        z3="0.1020"/>
                  <atom elementType="C" id="a3" x3="0.7288" y3="0.3048" z3="0.4786"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2295"
                        y3="0.3969"
                        z3="-0.7155"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3201"
                        y3="-1.4097"
                        z3="-0.5470"/>
                  <atom elementType="C" id="a6" x3="3.0762" y3="0.0390" z3="1.3481"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6081"
                        y3="0.8026"
                        z3="-0.2721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6428"
                        y3="-0.0030"
                        z3="0.0335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0009"
                        y3="0.4666"
                        z3="0.4723"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5011"
                        y3="-1.4984"
                        z3="-0.0637"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.3568"
                        y3="-0.4389"
                        z3="1.1955"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.7148"
                        y3="1.2745"
                        z3="0.9957"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2556"
                        y3="-0.5402"
                        z3="-1.2785"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.1275"
                        y3="1.1539"
                        z3="-1.4246"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8128"
                        y3="-1.4480"
                        z3="-1.5166"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.3718"
                        y3="-1.6420"
                        z3="-0.7518"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9127"
                        y3="-2.1977"
                        z3="0.0945"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.1264"
                        y3="-0.1394"
                        z3="1.0895"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7735"
                        y3="-0.6962"
                        z3="2.1009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0369"
                        y3="1.0359"
                        z3="1.8019"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.7591"
                        y3="1.8771"
                        z3="-0.1787"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5887"
                        y3="1.8123"
                        z3="-0.4303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.2310"
                        y3="0.0893"
                        z3="1.4738"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.0582"
                        y3="1.5596"
                        z3="0.5051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.7697"
                        y3="0.1119"
                        z3="-0.2217"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4716"
                        y3="-1.8515"
                        z3="-0.1537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0675"
                        y3="-1.8729"
                        z3="-0.9227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9050"
                        y3="-1.9690"
                        z3="0.8400"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/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-11965.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=000080183.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">000080183</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 22 3 5 6 4 11 12 7 13 14 15 16 17 18 19 20 8 21 9 10 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4289 0.9725 1.5433 1.5295 1.5323 1.5339 1.0979 1.099 1.5039 1.0935 1.097 1.095 1.0963 1.0947 1.0962 1.0949 1.096 1.3465 1.0891 1.5025 1.5052 1.0947 1.095 1.0948 1.0921 1.095 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 1 1 1 3 3 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 15 15 16 2 2 2 18 18 19 4 4 8 7 7 9 8 8 8 23 23 24 8 8 8 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">22 3 5 6 5 6 6 4 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.9189 109.4377 107.4451 107.8879 112.4432 109.8667 109.6299 114.4266 109.3967 108.5951 109.7136 107.7789 106.6257 111.0623 111.3623 109.959 111.1671 107.6231 105.446 111.5333 110.7036 111.5821 105.76 108.7418 108.2966 110.8848 111.5946 110.9482 108.5287 106.2634 108.4303 127.5852 114.7423 117.6642 125.0217 120.4906 114.4848 110.4545 111.5939 110.3872 107.7966 108.7045 107.7972 114.5368 109.9834 109.7933 108.2038 106.0525 108.0209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">22 22 22 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 4 4 21 21 7 7 7 10 10 10 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">3 5 6 4 11 12 4 11 12 4 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 13 14 7 13 14 7 13 14 8 21 8 21 8 21 9 10 9 10 23 24 25 23 24 25 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">57.6363 179.9976 -61.8739 56.1541 179.7055 -64.2862 -63.1686 60.3828 176.3911 174.4383 -62.0103 53.998 -54.8126 62.6568 -176.6518 65.6657 -176.8649 -56.1735 -171.8076 -54.3382 66.3532 -57.4511 -178.5708 60.3908 -176.6891 62.1912 -58.8471 59.2654 -61.8544 177.1073 -176.7964 58.7237 -57.7828 59.8225 -64.6574 178.8361 -55.9039 179.6162 63.1097 -93.7438 85.1731 30.8465 -150.2366 145.8495 -35.2335 179.9875 -0.6748 1.0981 -179.5642 -119.2432 0.6546 120.5081 61.3839 -178.7182 -58.8647 14.0691 -108.032 133.2353 -166.5269 71.372 -47.3607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 4656 NPrTT= 22842 LenC2= 4417 LenP2D= 15176.</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= 136 RedAO= T EigKep= 1.88D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 13 out of a maximum of 147</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="78">0.00104 0.00130 0.00324 0.00342 0.00377 0.00457 0.00521 0.01262 0.01328 0.01567 0.02879 0.03479 0.04095 0.04245 0.04754 0.05508 0.05528 0.05584 0.05632 0.05720 0.06348 0.06831 0.06924 0.07072 0.07222 0.07301 0.08619 0.09229 0.12473 0.12795 0.15473 0.15703 0.15990 0.15996 0.15999 0.16000 0.16001 0.16002 0.16010 0.16027 0.16094 0.16219 0.16410 0.16489 0.16959 0.17109 0.21910 0.22238 0.22681 0.24460 0.26975 0.28359 0.29080 0.29456 0.29822 0.31733 0.31916 0.32241 0.33804 0.33896 0.34027 0.34080 0.34113 0.34117 0.34132 0.34179 0.34214 0.34267 0.34270 0.34285 0.34301 0.34422 0.34600 0.34817 0.35617 0.37471 0.52856 0.58259</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45943921D-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">0.00060749 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">2.82141 1.87530 2.93891 2.90661 2.92118 2.93217 2.09394 2.10061 2.86174 2.08699 2.09707 2.08315 2.08570 2.08784 2.08679 2.08930 2.09371 2.57963 2.08424 2.87555 2.87073 2.09512 2.08631 2.09517 2.08243 2.09492 2.09452 1.88614 1.91009 1.81433 1.90347 1.96979 1.92326 1.93907 1.99920 1.90707 1.88713 1.91154 1.90072 1.85237 1.95824 1.91461 1.87545 1.93668 1.91505 1.86024 1.92857 1.91906 1.93270 1.88300 1.90069 1.89882 1.92086 1.94121 1.93871 1.89270 1.89058 1.87814 2.24200 1.99777 2.04341 2.10798 2.17766 1.99753 1.93992 1.95132 1.93786 1.88687 1.85908 1.88521 1.97485 1.93119 1.92945 1.88104 1.88387 1.85882 1.09959 -3.07506 -1.00553 1.04455 -3.08688 -1.07808 -0.96666 1.18510 -3.08928 3.13758 -0.99385 1.01495 -0.95678 1.11992 -3.06431 1.11117 -3.09531 -0.99636 -3.00171 -0.92500 1.17395 -0.94851 -3.04648 1.14518 -3.04554 1.13968 -0.95185 1.04121 -1.05676 3.13490 -2.92054 1.20164 -0.81407 1.21330 -0.94771 -2.96342 -0.80537 -2.96638 1.30110 -2.07909 1.05973 0.06955 -3.07482 2.12067 -1.02370 -3.13477 -0.00062 0.00965 -3.13938 -2.11689 -0.00659 2.10015 1.03141 -3.14147 -1.03473 0.05290 -2.06002 2.16821 -3.09571 1.07456 -0.98040</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">0.00022 0.00000 -0.00006 -0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00003 0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00004 -0.00009 -0.00004 0.00004 -0.00012 0.00006 0.00006 -0.00003 0.00003 0.00005 -0.00001 -0.00006 -0.00003 0.00002 0.00003 0.00000 0.00002 0.00005 -0.00008 -0.00002 0.00009 0.00005 -0.00002 -0.00009 -0.00001 -0.00002 -0.00004 0.00014 0.00005 -0.00005 -0.00005 -0.00004 0.00007 -0.00007 0.00000 0.00013 -0.00010 -0.00003 -0.00003 0.00001 -0.00002 -0.00004 0.00009 -0.00001 -0.00002 0.00006 0.00000 0.00003 -0.00010 0.00002 0.00018 0.00026 0.00020 -0.00005 -0.00007 -0.00002 -0.00012 -0.00014 -0.00009 -0.00018 -0.00020 -0.00015 0.00022 0.00020 0.00019 0.00024 0.00022 0.00020 0.00035 0.00033 0.00031 -0.00007 -0.00006 -0.00013 0.00001 0.00002 -0.00005 -0.00010 -0.00009 -0.00016 -0.00029 -0.00037 -0.00036 -0.00033 -0.00041 -0.00039 -0.00030 -0.00039 -0.00037 0.00022 0.00036 0.00027 0.00041 0.00023 0.00036 0.00005 0.00024 -0.00009 0.00010 0.00098 0.00092 0.00090 0.00081 0.00075 0.00074 -0.00006 -0.00013 -0.00019 0.00012 0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">-0.00004 0.00002 0.00005 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00007 0.00004 0.00004 0.00003 0.00000 -0.00010 0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00005 -0.00001 0.00004 -0.00004 -0.00005 0.00002 0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00008 -0.00004 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00004 0.00001 -0.00005 -0.00003 -0.00003 0.00002 0.00008 0.00001 0.00037 0.00040 0.00044 0.00027 0.00029 0.00026 0.00020 0.00022 0.00019 0.00026 0.00029 0.00026 0.00021 0.00021 0.00024 0.00028 0.00028 0.00031 0.00016 0.00015 0.00018 -0.00008 -0.00010 -0.00004 -0.00009 -0.00011 -0.00004 -0.00002 -0.00004 0.00003 -0.00016 -0.00012 -0.00010 -0.00017 -0.00013 -0.00012 -0.00016 -0.00012 -0.00011 -0.00067 -0.00060 -0.00069 -0.00063 -0.00072 -0.00066 -0.00008 -0.00010 -0.00015 -0.00016 0.00084 0.00082 0.00087 0.00085 0.00083 0.00089 0.00024 0.00027 0.00029 0.00023 0.00026 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00017 0.00002 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00003 0.00005 -0.00004 0.00010 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00008 -0.00009 0.00006 -0.00003 -0.00002 0.00008 0.00003 -0.00003 -0.00006 -0.00004 0.00002 -0.00002 0.00002 0.00007 0.00004 -0.00004 -0.00007 0.00004 0.00007 0.00002 -0.00007 -0.00003 -0.00003 -0.00001 0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00007 -0.00008 0.00000 0.00012 -0.00011 -0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00005 0.00000 -0.00007 0.00004 -0.00003 0.00005 -0.00002 0.00003 0.00055 0.00066 0.00064 0.00021 0.00022 0.00024 0.00008 0.00009 0.00011 0.00009 0.00009 0.00011 0.00044 0.00041 0.00043 0.00052 0.00049 0.00051 0.00050 0.00048 0.00050 -0.00015 -0.00016 -0.00017 -0.00008 -0.00009 -0.00009 -0.00011 -0.00013 -0.00013 -0.00045 -0.00049 -0.00046 -0.00050 -0.00054 -0.00051 -0.00047 -0.00051 -0.00048 -0.00045 -0.00025 -0.00042 -0.00022 -0.00050 -0.00030 -0.00003 0.00014 -0.00023 -0.00006 0.00182 0.00174 0.00178 0.00167 0.00159 0.00162 0.00019 0.00014 0.00010 0.00035 0.00030 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">2.82158 1.87532 2.93890 2.90658 2.92114 2.93213 2.09395 2.10061 2.86174 2.08700 2.09708 2.08317 2.08570 2.08787 2.08680 2.08930 2.09374 2.57960 2.08429 2.87551 2.87084 2.09513 2.08633 2.09515 2.08245 2.09490 2.09455 1.88612 1.91009 1.81441 1.90338 1.96984 1.92323 1.93905 1.99928 1.90710 1.88710 1.91148 1.90068 1.85239 1.95822 1.91463 1.87552 1.93672 1.91501 1.86017 1.92861 1.91914 1.93272 1.88292 1.90066 1.89879 1.92085 1.94127 1.93872 1.89269 1.89056 1.87811 2.24207 1.99769 2.04342 2.10809 2.17755 1.99752 1.93987 1.95135 1.93787 1.88682 1.85913 1.88521 1.97478 1.93123 1.92943 1.88109 1.88385 1.85885 1.10014 -3.07440 -1.00489 1.04476 -3.08666 -1.07784 -0.96658 1.18518 -3.08918 3.13766 -0.99376 1.01506 -0.95635 1.12033 -3.06388 1.11168 -3.09482 -0.99585 -3.00120 -0.92452 1.17445 -0.94866 -3.04664 1.14502 -3.04561 1.13959 -0.95194 1.04110 -1.05689 3.13477 -2.92098 1.20115 -0.81453 1.21280 -0.94825 -2.96393 -0.80583 -2.96689 1.30062 -2.07954 1.05948 0.06913 -3.07503 2.12017 -1.02399 -3.13480 -0.00048 0.00942 -3.13944 -2.11507 -0.00485 2.10193 1.03308 -3.13989 -1.03311 0.05308 -2.05988 2.16831 -3.09536 1.07486 -0.98014</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">0.000025 0.000006 0.002801 0.000607</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">-5.823336e-08</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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 22 3 5 6 4 11 12 7 13 14 15 16 17 18 19 20 8 21 9 10 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.493 0.9924 1.5552 1.5381 1.5458 1.5516 1.1081 1.1116 1.5144 1.1044 1.1097 1.1024 1.1037 1.1048 1.1043 1.1056 1.1079 1.3651 1.1029 1.5217 1.5191 1.1087 1.104 1.1087 1.102 1.1086 1.1084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 1 1 1 3 3 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 15 15 16 2 2 2 18 18 19 4 4 8 7 7 9 8 8 8 23 23 24 8 8 8 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">22 3 5 6 5 6 6 4 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 21 21 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.068 109.44 103.9534 109.0608 112.8604 110.1945 111.1004 114.5459 109.267 108.1248 109.5233 108.9035 106.1328 112.1989 109.6991 107.4553 110.9636 109.724 106.584 110.4992 109.9543 110.7354 107.8879 108.9014 108.7945 110.0571 111.2234 111.0801 108.444 108.322 107.6095 128.4572 114.4638 117.0788 120.7781 124.7706 114.4501 111.1493 111.8023 111.0309 108.1096 106.5176 108.0143 113.1505 110.6492 110.5496 107.7754 107.9378 106.5028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">22 22 22 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 4 4 21 21 7 7 7 10 10 10 7 7 7 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 5 6 4 11 12 4 11 12 4 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 13 14 7 13 14 7 13 14 8 21 8 21 8 21 9 10 9 10 23 24 25 23 24 25 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">63.002 -176.188 -57.6126 59.8481 -176.8653 -61.7693 -55.3854 67.9012 -177.0028 179.7699 -56.9436 58.1524 -54.8197 64.1668 -175.5722 63.6651 -177.3484 -57.0874 -171.9851 -52.9986 67.2624 -54.3457 -174.5505 65.614 -174.4965 65.2986 -54.5368 59.6571 -60.5477 179.6168 -167.3343 68.8489 -46.6427 69.5169 -54.2999 -169.7914 -46.144 -169.9608 74.5476 -119.1232 60.718 3.9847 -176.174 121.5052 -58.6535 -179.6094 -0.0354 0.5529 -179.8731 -121.2889 -0.3775 120.3297 59.0955 -179.9931 -59.2859 3.0307 -118.0304 124.2293 -177.3713 61.5675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.6701"
                                 y3="0.9324"
                                 z3="-0.8363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.1873"
                                 y3="-0.0311"
                                 z3="0.1020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.7288" y3="0.3048" z3="0.4786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2295"
                                 y3="0.3969"
                                 z3="-0.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3201"
                                 y3="-1.4097"
                                 z3="-0.5470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.0762" y3="0.0390" z3="1.3481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6081"
                                 y3="0.8026"
                                 z3="-0.2721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6428"
                                 y3="-0.0030"
                                 z3="0.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.0009"
                                 y3="0.4666"
                                 z3="0.4723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5011"
                                 y3="-1.4984"
                                 z3="-0.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.3568"
                                 y3="-0.4389"
                                 z3="1.1955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.7148"
                                 y3="1.2745"
                                 z3="0.9957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.2556"
                                 y3="-0.5402"
                                 z3="-1.2785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.1275"
                                 y3="1.1539"
                                 z3="-1.4246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.8128"
                                 y3="-1.4480"
                                 z3="-1.5166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.3718"
                                 y3="-1.6420"
                                 z3="-0.7518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.9127"
                                 y3="-2.1977"
                                 z3="0.0945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.1264"
                                 y3="-0.1394"
                                 z3="1.0895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7735"
                                 y3="-0.6962"
                                 z3="2.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.0369"
                                 y3="1.0359"
                                 z3="1.8019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.7591"
                                 y3="1.8771"
                                 z3="-0.1787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.5887"
                                 y3="1.8123"
                                 z3="-0.4303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.2310"
                                 y3="0.0893"
                                 z3="1.4738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.0582"
                                 y3="1.5596"
                                 z3="0.5051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.7697"
                                 y3="0.1119"
                                 z3="-0.2217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.4716"
                                 y3="-1.8515"
                                 z3="-0.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0675"
                                 y3="-1.8729"
                                 z3="-0.9227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.9050"
                                 y3="-1.9690"
                                 z3="0.8400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.428928 0.000000 2.427239 1.543334 0.000000 2.951107 2.586970 1.533850 0.000000 2.385713 1.529501 2.554134 3.129322 0.000000 2.394720 1.532261 2.517333 3.913335 2.502363 0.000000 4.317194 3.903853 2.504487 1.503906 4.516702 5.015057 0.000000 5.464287 4.830667 3.414753 2.558308 5.190969 5.868296 1.346472 0.000000 6.814077 6.219216 4.732471 3.954641 6.671920 7.143893 2.528343 1.502500 0.000000 5.766022 4.915437 3.738699 3.029385 4.846175 5.955086 2.476990 1.505240 2.529411 0.000000 3.370465 2.170892 1.097916 2.166617 2.798804 2.765287 2.748819 3.246206 4.509157 3.297835 0.000000 2.701195 2.161376 1.099048 2.142449 3.487383 2.688281 2.688098 3.719047 4.812949 4.376450 1.761767 0.000000 3.305119 2.851793 2.184140 1.093529 2.815200 4.281985 2.155275 2.776446 4.255140 2.726932 2.550681 3.067050 0.000000 2.619155 2.824448 2.169033 1.096960 3.485645 4.198297 2.112812 3.337519 4.595030 3.974454 3.074819 2.493455 1.743011 0.000000 2.619938 2.183511 2.868482 2.866427 1.094963 3.466101 4.279782 4.933883 6.435878 4.552273 3.239399 3.863840 2.271359 3.101384 0.000000 2.669655 2.174170 3.505619 4.138574 1.096348 2.706053 5.568266 6.283186 7.765392 5.914817 3.785453 4.315018 3.827454 4.335343 1.747294 0.000000 3.352248 2.183945 2.794934 3.460790 1.094733 2.815683 4.640283 5.056976 6.497068 4.471653 2.593531 3.781970 3.055153 4.089967 1.779796 1.775950 0.000000 2.641642 2.178760 3.480546 4.745472 2.748548 1.096185 5.968736 6.852431 8.173199 6.862981 3.782965 3.694175 4.996998 4.897400 3.722491 2.493514 3.182309 0.000000 3.360085 2.186685 2.795471 4.259693 2.779573 1.094922 5.203455 5.838748 7.063776 5.757640 2.593529 3.056693 4.540939 4.780516 3.817650 3.064376 2.649740 1.778565 0.000000 2.665587 2.179442 2.759159 4.173127 3.465847 1.096033 5.092340 6.038671 7.184885 6.369661 3.118604 2.469623 4.776349 4.346129 4.322109 3.715466 3.825599 1.753811 1.777344 0.000000 4.576320 4.392504 3.015596 2.195182 5.251530 5.393501 1.089071 2.088236 2.727449 3.458004 3.424809 2.804019 3.051788 2.373720 5.060112 6.248091 5.491880 6.349308 5.688841 5.256616 0.000000 0.972464 1.960252 2.560836 3.166536 3.235282 2.558311 4.319450 5.556889 6.785899 6.082861 3.562654 2.415410 3.787313 2.734891 3.523014 3.556515 4.100304 2.912636 3.568431 2.405493 4.355556 0.000000 7.326156 6.564366 5.063248 4.571614 7.017659 7.308454 3.230568 2.146011 1.094671 2.806644 4.626484 5.108250 4.875985 5.341406 6.916162 8.108839 6.699096 8.369356 7.076248 7.336625 3.469478 7.287155 0.000000 6.889322 6.457483 4.948797 4.183381 7.113815 7.343197 2.679567 2.160436 1.094992 3.478427 4.895189 4.806610 4.695759 4.626923 6.899389 8.187487 7.066650 8.379487 7.369351 7.231625 2.419556 6.717150 1.769187 0.000000 7.510098 6.965995 5.546272 4.575858 7.258536 8.001733 3.236560 2.145235 1.094761 2.786499 5.347227 5.737024 4.681790 5.149301 6.887624 8.345130 7.077337 8.995721 7.933937 8.117373 3.490199 7.555192 1.779165 1.769267 0.000000 5.036836 4.094727 3.145027 2.629398 3.837559 5.148969 2.660244 2.196294 3.487524 1.092085 2.675598 3.984136 2.112662 3.633832 3.578770 4.884684 3.411003 5.984516 4.943563 5.699827 3.739751 5.475945 3.745631 4.331295 3.838884 0.000000 6.387271 5.661728 4.595423 3.639941 5.420511 6.823265 3.116317 2.142712 2.879326 1.094961 4.274220 5.281305 3.132006 4.429610 4.934631 6.445704 5.093386 7.668518 6.681621 7.290285 4.040785 6.768734 3.308651 3.847357 2.707086 1.771642 0.000000 6.504602 5.498329 4.301776 3.895557 5.434911 6.329691 3.255838 2.141109 2.695987 1.096026 3.620349 4.862868 3.680874 4.906829 5.299306 6.483747 4.880400 7.269819 5.954431 6.727619 4.140449 6.789155 2.529146 3.727338 2.989056 1.748108 1.772781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7400286 0.5316471 0.5093932</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
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                        <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>
                     </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="136">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="136">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.13228 0.85950 0.94103 0.91589 1.31669 0.98059 1.17069 0.51442 0.19282 0.41712 1.17445 0.81402 0.74705 0.43001 0.87848 0.81845 0.81899 -0.00336 -0.01053 -0.00706 1.17431 0.81413 0.72804 0.61801 0.86521 0.91519 0.88632 0.04618 0.29430 0.14191 1.17421 0.81416 0.72411 0.63319 0.87199 0.93506 0.88940 0.07967 0.21100 0.13427 1.17420 0.81426 0.72686 0.69013 0.93336 0.87723 0.92165 0.24539 0.14703 0.22171 1.17424 0.81421 0.72831 0.68201 0.91154 0.91796 0.89530 0.21633 0.23473 0.17038 1.17440 0.81402 0.74756 0.49531 0.89193 0.92133 0.79132 0.08445 0.18876 0.24351 1.17444 0.81409 0.75670 0.34638 0.89847 0.88968 0.77595 -0.06813 -0.16603 0.18691 1.17419 0.81430 0.72719 0.71125 0.89411 0.92836 0.92107 0.16751 0.24242 0.21526 1.17418 0.81427 0.72559 0.71765 0.93455 0.88822 0.92241 0.25083 0.16185 0.22177 0.51714 0.26106 0.51897 0.27132 0.52027 0.24915 0.51564 0.26017 0.51401 0.24646 0.51276 0.25744 0.51358 0.28138 0.51236 0.25006 0.51408 0.27276 0.51597 0.28182 0.52330 0.25135 0.50018 0.17274 0.51323 0.26715 0.51473 0.25532 0.51253 0.26768 0.51730 0.24294 0.51260 0.26051 0.51351 0.27147</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7839 0.0467 1.6535</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8305</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.8716 -59.3809 -67.2689</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3586 3.8473 1.1718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6978 4.7929 -3.0951 1.3586 3.8473 1.1718</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.8106 21.4726 -4.0391 8.0007 -0.3066 12.2938 -5.6797 -2.1199 -1.7948 2.9982</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2508.2692 -389.5045 -290.4854 3.1223 25.4787 21.5632 -12.3460 -9.0120 -6.3638 -460.7465 -487.0682 -113.1508 12.4317 -3.1971 2.3915</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.631234"
                                 y3="1.016109"
                                 z3="-0.942358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.300508"
                                 y3="0.028395"
                                 z3="0.127301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.833916"
                                 y3="0.245662"
                                 z3="0.596939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.231456"
                                 y3="0.0802"
                                 z3="-0.518935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.515482"
                                 y3="-1.336355"
                                 z3="-0.548744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.274446"
                                 y3="0.222157"
                                 z3="1.311977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.590492"
                                 y3="0.595195"
                                 z3="-0.093368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.764119"
                                 y3="-0.093738"
                                 z3="0.013478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.041054"
                                 y3="0.606993"
                                 z3="0.45383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9311"
                                 y3="-1.572911"
                                 z3="-0.289696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.609586"
                                 y3="-0.450557"
                                 z3="1.429266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.754861"
                                 y3="1.270025"
                                 z3="1.021285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.288532"
                                 y3="-0.979403"
                                 z3="-0.824965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.123326"
                                 y3="0.646999"
                                 z3="-1.404572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.920226"
                                 y3="-1.406917"
                                 z3="-1.473885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.578405"
                                 y3="-1.459399"
                                 z3="-0.81932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.223087"
                                 y3="-2.158794"
                                 z3="0.128579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.318585"
                                 y3="0.165104"
                                 z3="0.957079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.124623"
                                 y3="-0.554529"
                                 z3="2.084427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.123949"
                                 y3="1.208131"
                                 z3="1.794419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.613118"
                                 y3="1.668073"
                                 z3="0.161353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.57191"
                                 y3="1.925808"
                                 z3="-0.550288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.458437"
                                 y3="0.140123"
                                 z3="1.368717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.870292"
                                 y3="1.677642"
                                 z3="0.662224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.826011"
                                 y3="0.530297"
                                 z3="-0.325409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.98539"
                                 y3="-2.068844"
                                 z3="-0.561783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.644333"
                                 y3="-1.722674"
                                 z3="-1.125055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.35551"
                                 y3="-2.103991"
                                 z3="0.585703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.493027 0.000000 2.488650 1.555203 0.000000 3.041416 2.613646 1.551635 0.000000 2.387973 1.538113 2.577407 3.090822 0.000000 2.475098 1.545820 2.543230 3.957745 2.543083 0.000000 4.326768 3.938253 2.544887 1.514366 4.560402 5.077576 0.000000 5.590637 5.067377 3.660803 2.593858 5.452923 6.184671 1.365081 0.000000 6.829066 6.376269 4.890437 3.966966 6.911578 7.375707 2.510940 1.521676 0.000000 6.169972 5.487057 4.274188 3.173863 5.457868 6.655557 2.556650 1.519127 2.556718 0.000000 3.444238 2.187173 1.108068 2.187360 2.886104 2.750960 2.872691 3.676093 4.868094 4.092794 0.000000 2.727847 2.174829 1.111593 2.181922 3.515394 2.744238 2.683007 3.906244 4.874671 4.836038 1.774248 0.000000 3.538486 2.936936 2.186890 1.104386 2.840107 4.324938 2.170182 2.759695 4.270057 2.760784 2.483516 3.091478 0.000000 2.576720 2.733025 2.161494 1.109722 3.223126 4.182068 2.158497 3.301044 4.560408 3.937063 3.077615 2.582979 1.775037 0.000000 2.580525 2.183696 2.863459 2.784453 1.102358 3.499832 4.270763 5.087216 6.580940 4.996521 3.325761 3.840569 2.341469 2.729877 0.000000 2.653378 2.177762 3.527782 4.120151 1.103702 2.731749 5.609444 6.541116 7.996690 6.532002 3.858470 4.337049 3.896619 4.088644 1.783471 0.000000 3.375426 2.188559 2.816126 3.384841 1.104838 2.859146 4.709256 5.399067 6.855277 5.204215 2.685749 3.835285 2.934014 3.825183 1.795810 1.795704 0.000000 2.679407 2.186288 3.504156 4.784214 2.788021 1.104279 6.017109 7.149970 8.386423 7.558643 3.789284 3.731636 5.070612 4.838369 3.759383 2.518427 3.236978 0.000000 3.445543 2.202115 2.846096 4.294606 2.813520 1.105607 5.319489 6.259268 7.440087 6.583718 2.601049 3.174121 4.504965 4.756529 3.852106 3.075135 2.685475 1.792855 0.000000 2.787398 2.202071 2.757635 4.228780 3.512129 1.107945 5.115211 6.287763 7.314083 6.981500 3.034239 2.492819 4.826127 4.421781 4.355368 3.762164 3.862998 1.793376 1.786358 0.000000 4.433708 4.243368 2.863733 2.212040 5.155207 5.225217 1.102933 2.109656 2.665765 3.527675 3.322139 2.550539 3.120333 2.551460 4.961258 6.139603 5.418713 6.170672 5.575335 5.031725 0.000000 0.992366 2.032969 2.675751 3.356504 3.262651 2.619926 4.393734 5.733202 6.817538 6.526260 3.662849 2.490294 4.086298 2.891491 3.519201 3.541897 4.155299 2.902259 3.660503 2.513455 4.252920 0.000000 7.508120 6.872913 5.349372 4.629707 7.381882 7.733527 3.251137 2.182219 1.108690 2.831532 5.102688 5.345639 4.842900 5.379647 7.152696 8.481557 7.173961 8.786705 7.648371 7.669058 3.447926 7.503135 0.000000 6.729201 6.409752 4.917764 4.145851 7.164406 7.320375 2.634407 2.186842 1.104028 3.514872 5.018654 4.656942 4.701129 4.613334 6.899823 8.217000 7.220268 8.332611 7.478909 7.100824 2.312098 6.560011 1.791372 0.000000 7.498477 7.158500 5.741648 4.620604 7.578376 8.270030 3.244479 2.180749 1.108717 2.831156 5.795401 5.788516 4.808062 5.066967 7.112209 8.650842 7.558247 9.241308 8.378349 8.255604 3.442986 7.531751 1.776910 1.790313 0.000000 5.565518 4.821013 3.827279 2.774258 4.560105 6.035358 2.733581 2.199633 3.523823 1.101976 3.649250 4.600340 2.033586 3.540167 4.064962 5.602996 4.265673 6.858394 5.950446 6.511190 3.824403 6.060228 3.836968 4.368891 3.857530 0.000000 6.849603 6.322639 5.185974 3.907104 6.198765 7.588874 3.264225 2.173584 2.842115 1.108582 5.122369 5.737241 3.450203 4.459679 5.584416 7.233999 6.015680 8.444350 7.581827 7.932376 4.156663 7.230730 3.217402 3.848061 2.666773 1.785833 0.000000 6.921784 6.061991 4.803362 3.968706 6.028663 7.063622 3.295760 2.172165 2.799427 1.108374 4.378062 5.335622 3.558235 4.861218 5.706242 7.104138 5.597562 8.011145 6.829284 7.376620 4.176657 7.257001 2.620230 3.817277 3.151503 1.787509 1.776377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7543804 0.4882484 0.4665661</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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 4656 NPrTT= 22842 LenC2= 4379 LenP2D= 14949.</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= 136 RedAO= T EigKep= 2.06D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28.</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">-428.033292551636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.137883445901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104590894266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.359997617646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222114171745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.364729640899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004732023253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.367967927424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003238286525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368176561134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208633710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368191113201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014552067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368192497071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001383870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134070379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058426692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134274008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134271424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134281913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134282139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134282238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134282236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.368134282242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-428.368134282</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.266233040187e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.101707870619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.940664426407e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75726 IEndB=       75726 NGot=   939524096 MDV=   896049785</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049785 LenY=   896030848</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.08429660e-01 1.83699366e-02 6.50518585e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011353007 0.004380258 -0.031798715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004956351 -0.016344302 0.019370256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905357 -0.002845709 -0.002012281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004896215 0.001743461 -0.002677659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001864929 0.000130977 -0.007426938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002795141 -0.001791181 0.004966909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001269268 0.013133075 -0.001122198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426896 -0.013442426 -0.000401211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004940874 0.008099645 -0.001281669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002130764 -0.004277156 0.003930812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002627888 -0.003709172 0.003762085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377169 0.006217541 0.005330605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122255 -0.007160878 -0.001664387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005988769 0.003636053 -0.003212218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004799426 0.000852538 -0.004144159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006024131 0.000005839 0.001043900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002744772 -0.003138735 0.004370498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004599392 -0.002959241 -0.003068850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322657 -0.003715624 0.005582234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715563 0.006776585 0.004678440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001531135 0.008941779 0.001155030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238951 0.016600802 0.004378940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004173806 -0.003860302 0.006461508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000751313 0.006537624 0.000114690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007338956 -0.003648580 -0.003012427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006446640 0.000370548 -0.002800482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004913917 -0.005647249 -0.005393082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005450015 -0.004886169 0.004870368</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031798715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006670901</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">-428.376415328104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376425422749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010094646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376425119576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000303173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376425521312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000401736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376425522110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376425522262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376425522285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376425522301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-428.376425522</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.260311762713e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.077502605335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.823697790969e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44759920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75726 IEndB=       75726 NGot=   939524096 MDV=   896049785</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049785 LenY=   896030848</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=   9316 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="136">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-18.747779 -9.954063 -9.900408 -9.890564 -9.884827 -9.884376 -9.883573 -9.883321 -9.882000 -9.876625 -0.914649 -0.732703 -0.713935 -0.670312 -0.619722 -0.616734 -0.603482 -0.544085 -0.501280 -0.456102 -0.426845 -0.410342 -0.402034 -0.393004 -0.375514 -0.371085 -0.359423 -0.345387 -0.332548 -0.330050 -0.317882 -0.316927 -0.315502 -0.309774 -0.297017 -0.283516 -0.275348 -0.261280 -0.213835 -0.190698 0.000516 0.045912 0.086457 0.094701 0.110047 0.110641 0.113349 0.122577 0.128662 0.137404 0.139363 0.149504 0.157834 0.163154 0.167969 0.169983 0.184504 0.187527 0.194755 0.196455 0.204038 0.207593 0.219297 0.222770 0.232224 0.244961 0.250213 0.259828 0.270048 0.274926 0.286107 0.296833 0.319380 0.333154 0.338869 0.348551 0.360231 0.376980 0.382151 0.390473 0.397521 0.401514 0.427760 0.434721 0.451506 0.465068 0.478330 0.502748 0.513051 0.532530 0.540554 0.544830 0.624017 0.667737 0.680981 0.741408 0.783186 0.806207 0.852945 0.866135 0.881631 0.929608 0.944244 0.955278 0.963540 1.008452 1.031857 1.040729 1.045585 1.058189 1.081491 1.089997 1.103633 1.117730 1.135220 1.148294 1.165171 1.202332 1.217412 1.250227 1.261063 1.309956 1.333506 1.387117 1.441588 1.693090 22.410295 22.497278 22.605632 22.625445 22.644284 22.646293 22.661284 22.687990 22.756665 41.526179</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">29.118496 15.962510 15.958077 15.957280 15.957047 15.955847 15.955996 15.956327 15.956564 15.955728 2.486944 1.446883 1.511449 1.409789 1.338699 1.351228 1.450200 1.454571 1.558137 1.226781 1.308644 1.041142 1.085596 1.076661 0.895628 1.141173 1.044129 1.141064 1.002783 1.199049 1.207551 1.169609 1.152024 1.241256 1.314715 1.411286 1.294132 1.893249 2.112846 1.314498 1.429048 1.319517 1.172521 1.338561 1.123541 1.332518 1.161027 1.050804 1.090460 0.951110 1.101789 1.014492 0.966553 0.906419 1.164779 1.176011 1.178333 1.052334 1.297056 1.177872 1.089566 1.212368 1.107262 1.208551 1.398355 1.494719 1.352163 1.377803 1.261893 1.419498 1.676349 1.518284 1.271697 1.173784 1.010656 2.081210 1.891016 2.287096 1.500552 2.380667 1.936669 1.857302 1.782045 1.640660 1.733245 2.058542 2.221352 2.171536 2.128564 2.044016 2.135919 1.879209 3.052279 1.759121 2.366606 2.411465 2.113693 2.788268 2.922123 3.058155 3.073298 3.010999 3.056227 3.087799 3.075941 2.691842 2.869598 2.844033 2.691048 2.709966 2.602154 2.618902 2.600092 2.595546 2.611986 2.614894 2.653610 2.675739 2.685632 2.603693 2.844127 2.695542 2.637073 2.899977 2.821433 5.000170 57.410502 57.417266 57.397152 57.396638 57.391091 57.389181 57.394601 57.381602 57.393407 105.849244</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.260311762713D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1409.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T01:44:54.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.441044 0.339503 -0.483599 -0.467064 -0.751836 -0.745006 -0.352593 0.391561 -0.795650 -0.811321 0.221803 0.209710 0.230580 0.224197 0.239533 0.229807 0.205036 0.237573 0.213159 0.202210 0.225346 0.327075 0.219623 0.229951 0.219789 0.239752 0.226883 0.215020</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.88438 -9.88357 -9.88332 -9.88200 -9.87662 -0.91465 -0.73270 -0.71393 -0.67031 -0.61972 -0.61673 -0.60348 -0.54409 -0.50128 -0.45610 -0.42684 -0.41034 -0.40203 -0.39300 -0.37551 -0.37109 -0.35942 -0.34539 -0.33255 -0.33005 -0.31788 -0.31693 -0.31550 -0.30977 -0.29702 -0.28352 -0.27535 -0.26128 -0.21384 -0.19070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">0.00052 0.04591 0.08646 0.09470 0.11005 0.11064 0.11335 0.12258 0.12866 0.13740 0.13936 0.14950 0.15783 0.16315 0.16797 0.16998 0.18450 0.18753 0.19475 0.19645 0.20404 0.20759 0.21930 0.22277 0.23222 0.24496 0.25021 0.25983 0.27005 0.27493 0.28611 0.29683 0.31938 0.33315 0.33887 0.34855 0.36023 0.37698 0.38215 0.39047 0.39752 0.40151 0.42776 0.43472 0.45151 0.46507 0.47833 0.50275 0.51305 0.53253 0.54055 0.54483 0.62402 0.66774 0.68098 0.74141 0.78319 0.80621 0.85295 0.86614 0.88163 0.92961 0.94424 0.95528 0.96354 1.00845 1.03186 1.04073 1.04558 1.05819 1.08149 1.09000 1.10363 1.11773 1.13522 1.14829 1.16517 1.20233 1.21741 1.25023 1.26106 1.30996 1.33351 1.38712 1.44159 1.69309 22.41029 22.49728 22.60563 22.62544 22.64428 22.64629 22.66128 22.68799 22.75666 41.52618</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-18.74778 -9.95406 -9.90041 -9.89056 -9.88483 -9.88438 -9.88357 -9.88332 -9.88200 -9.87662 -0.91465 -0.73270 -0.71393 -0.67031 -0.61972 -0.61673 -0.60348 -0.54409 -0.50128 -0.45610 -0.42684 -0.41034 -0.40203 -0.39300 -0.37551 -0.37109 -0.35942 -0.34539 -0.33255 -0.33005 -0.31788 -0.31693 -0.31550 -0.30977 -0.29702 -0.28352 -0.27535 -0.26128 -0.21384 -0.19070 0.00052 0.04591 0.08646 0.09470 0.11005 0.11064 0.11335 0.12258 0.12866 0.13740 0.13936 0.14950 0.15783 0.16315 0.16797 0.16998 0.18450 0.18753 0.19475 0.19645 0.20404 0.20759 0.21930 0.22277 0.23222 0.24496 0.25021 0.25983 0.27005 0.27493 0.28611 0.29683 0.31938 0.33315 0.33887 0.34855 0.36023 0.37698 0.38215 0.39047 0.39752 0.40151 0.42776 0.43472 0.45151 0.46507 0.47833 0.50275 0.51305 0.53253 0.54055 0.54483 0.62402 0.66774 0.68098 0.74141 0.78319 0.80621 0.85295 0.86614 0.88163 0.92961 0.94424 0.95528 0.96354 1.00845 1.03186 1.04073 1.04558 1.05819 1.08149 1.09000 1.10363 1.11773 1.13522 1.14829 1.16517 1.20233 1.21741 1.25023 1.26106 1.30996 1.33351 1.38712 1.44159 1.69309 22.41029 22.49728 22.60563 22.62544 22.64428 22.64629 22.66128 22.68799 22.75666 41.52618</array>
                        <matrix cols="136"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="136">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="136">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="136">1.13239 0.85942 0.94609 0.93119 1.33191 0.96828 1.12538 0.53908 0.20948 0.41644 1.17456 0.81400 0.74680 0.46286 0.88083 0.79975 0.79322 0.00775 0.00960 -0.00633 1.17434 0.81416 0.72647 0.62662 0.85431 0.90948 0.88311 0.03076 0.27207 0.15627 1.17425 0.81417 0.72235 0.65084 0.86621 0.92264 0.88883 0.08089 0.17149 0.14562 1.17423 0.81428 0.72642 0.69720 0.93063 0.87151 0.91501 0.24141 0.14394 0.21689 1.17426 0.81426 0.72609 0.69555 0.90335 0.91256 0.89196 0.20408 0.23378 0.17766 1.17445 0.81404 0.74887 0.50162 0.89448 0.90181 0.78638 0.05556 0.18458 0.25785 1.17448 0.81411 0.75569 0.37799 0.89944 0.87161 0.77001 -0.04720 -0.16560 0.18205 1.17424 0.81432 0.72577 0.72289 0.89357 0.91234 0.91181 0.18616 0.22608 0.21786 1.17422 0.81430 0.72371 0.72766 0.92783 0.88034 0.91528 0.25067 0.16587 0.21527 0.51261 0.27331 0.51384 0.28921 0.51715 0.26928 0.50713 0.26982 0.51117 0.24401 0.50972 0.26428 0.50982 0.29145 0.50863 0.25597 0.50929 0.27676 0.51065 0.28697 0.51689 0.27147 0.49161 0.18461 0.50807 0.27798 0.51181 0.26134 0.50772 0.27732 0.51328 0.25853 0.50741 0.27229 0.50800 0.27555</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.459670 0.316959 -0.447595 -0.437275 -0.731514 -0.733557 -0.319636 0.367426 -0.785025 -0.795159 0.214084 0.196949 0.213567 0.223045 0.244820 0.225999 0.198739 0.235397 0.213951 0.202380 0.211640 0.323777 0.213949 0.226850 0.214957 0.228190 0.220306 0.216444</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">-2.25445919e-01 1.20854627e-02 6.86801931e-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">-0.5730 0.0307 1.7457</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8376</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.4155 -59.4070 -67.7646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3840 4.4813 1.5580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5532 4.4554 -3.9022 1.3840 4.4813 1.5580</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.5554 23.6660 -4.8873 7.8722 -0.6338 10.9831 -5.3944 -1.0954 -1.2454 2.4131</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2734.4714 -386.2947 -290.4084 -24.7935 13.6915 -7.9805 -33.1679 -14.3779 -28.1769 -507.6270 -529.4083 -113.3521 1.5190 -9.7895 -12.3964</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">-428.3764255</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.216E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.087E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4112583,3.3124761,-2.9012178,1.0289968,3.3317403,1.1583019</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H18O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2254459 0.0120855 0.6868019</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.63123434"
                        y3="1.01610903"
                        z3="-0.94235804">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007406 0.000002923 -0.000001368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008736 -0.000009949 -0.000022457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012139 -0.000012383 0.000002254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010271 0.000011961 0.000016681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004392 0.000007505 0.000007278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003215 -0.000009526 -0.000003422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008687 -0.000032336 0.000023483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001414 0.000052104 0.000006833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006369 -0.000008023 -0.000008735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008449 -0.000025474 -0.000024791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003273 -0.000004848 0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003902 0.000004728 -0.000001325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000480 -0.000003691 -0.000009447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004071 -0.000001131 -0.000005900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000701 -0.000000031 -0.000009663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000736 -0.000007474 -0.000008244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005463 -0.000010889 -0.000003428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005551 -0.000007740 -0.000006318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000804 -0.000006325 -0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000113 0.000001940 0.000003242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003120 0.000014625 0.000003903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012673 0.000011045 0.000003999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005838 0.000005030 0.000015080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000748 0.000010938 0.000004654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003285 -0.000000268 0.000009531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006464 0.000008169 -0.000002965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003838 0.000008084 0.000003476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003680 0.000001037 0.000007906</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.30050784"
                        y3="0.02839474"
                        z3="0.12730091"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.83391621"
                        y3="0.24566238"
                        z3="0.59693923"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2314561"
                        y3="0.08019981"
                        z3="-0.51893548"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.51548151"
                        y3="-1.33635456"
                        z3="-0.5487439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.27444629"
                        y3="0.22215725"
                        z3="1.31197738"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.59049151"
                        y3="0.5951953"
                        z3="-0.09336813"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76411873"
                        y3="-0.09373834"
                        z3="0.01347751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0410539"
                        y3="0.60699271"
                        z3="0.45383039"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.93110033"
                        y3="-1.57291062"
                        z3="-0.28969599"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.60958572"
                        y3="-0.45055718"
                        z3="1.42926598"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.75486052"
                        y3="1.2700253"
                        z3="1.02128545"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.28853242"
                        y3="-0.97940261"
                        z3="-0.82496507"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.12332594"
                        y3="0.64699938"
                        z3="-1.40457176"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.92022608"
                        y3="-1.40691673"
                        z3="-1.47388458"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.57840549"
                        y3="-1.45939928"
                        z3="-0.81932035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.2230867"
                        y3="-2.15879393"
                        z3="0.12857876"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.31858479"
                        y3="0.16510385"
                        z3="0.95707949"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.12462275"
                        y3="-0.55452923"
                        z3="2.08442714"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.12394906"
                        y3="1.20813055"
                        z3="1.79441897"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.61311833"
                        y3="1.66807263"
                        z3="0.1613531"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.57191049"
                        y3="1.92580777"
                        z3="-0.55028765"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.45843713"
                        y3="0.14012253"
                        z3="1.36871651"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.87029162"
                        y3="1.67764188"
                        z3="0.66222449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82601124"
                        y3="0.53029695"
                        z3="-0.32540895"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.98538981"
                        y3="-2.06884432"
                        z3="-0.56178318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64433279"
                        y3="-1.72267446"
                        z3="-1.12505511"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.35550983"
                        y3="-2.10399079"
                        z3="0.5857029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080183</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H18O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.63123"
                        y3="1.01611"
                        z3="-0.94236"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.30051"
                        y3="0.0284"
                        z3="0.1273"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.83392"
                        y3="0.24566"
                        z3="0.59694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.23146"
                        y3="0.0802"
                        z3="-0.51894"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.51548"
                        y3="-1.33636"
                        z3="-0.54874"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.27445"
                        y3="0.22216"
                        z3="1.31198"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.59049"
                        y3="0.5952"
                        z3="-0.09337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76412"
                        y3="-0.09374"
                        z3="0.01348"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.04105"
                        y3="0.60699"
                        z3="0.45383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9311"
                        y3="-1.57291"
                        z3="-0.2897"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.60959"
                        y3="-0.45056"
                        z3="1.42927"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.75486"
                        y3="1.27003"
                        z3="1.02128"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.28853"
                        y3="-0.9794"
                        z3="-0.82497"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.12333"
                        y3="0.6470"
                        z3="-1.40457"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.92023"
                        y3="-1.40692"
                        z3="-1.47389"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.57841"
                        y3="-1.4594"
                        z3="-0.81932"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.22309"
                        y3="-2.15879"
                        z3="0.12858"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.31859"
                        y3="0.1651"
                        z3="0.95708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.12462"
                        y3="-0.55453"
                        z3="2.08443"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.12395"
                        y3="1.20813"
                        z3="1.79442"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.61312"
                        y3="1.66807"
                        z3="0.16135"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.57191"
                        y3="1.92581"
                        z3="-0.55029"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.45844"
                        y3="0.14012"
                        z3="1.36872"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.87029"
                        y3="1.67764"
                        z3="0.66222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82601"
                        y3="0.5303"
                        z3="-0.32541"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.98539"
                        y3="-2.06884"
                        z3="-0.56178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64433"
                        y3="-1.72267"
                        z3="-1.12506"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.35551"
                        y3="-2.10399"
                        z3="0.5857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/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-21120.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=000080183-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">000080183</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000300 0.000064 0.064596 0.021414</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">-7.519169e-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">540.7252284626</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.631234"
                                 y3="1.016109"
                                 z3="-0.942358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.300508"
                                 y3="0.028395"
                                 z3="0.127301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.833916"
                                 y3="0.245662"
                                 z3="0.596939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.231456"
                                 y3="0.0802"
                                 z3="-0.518935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.515482"
                                 y3="-1.336355"
                                 z3="-0.548744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.274446"
                                 y3="0.222157"
                                 z3="1.311977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.590492"
                                 y3="0.595195"
                                 z3="-0.093368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.764119"
                                 y3="-0.093738"
                                 z3="0.013478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.041054"
                                 y3="0.606993"
                                 z3="0.45383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9311"
                                 y3="-1.572911"
                                 z3="-0.289696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.609586"
                                 y3="-0.450557"
                                 z3="1.429266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.754861"
                                 y3="1.270025"
                                 z3="1.021285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.288532"
                                 y3="-0.979403"
                                 z3="-0.824965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.123326"
                                 y3="0.646999"
                                 z3="-1.404572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.920226"
                                 y3="-1.406917"
                                 z3="-1.473885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.578405"
                                 y3="-1.459399"
                                 z3="-0.81932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.223087"
                                 y3="-2.158794"
                                 z3="0.128579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.318585"
                                 y3="0.165104"
                                 z3="0.957079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.124623"
                                 y3="-0.554529"
                                 z3="2.084427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.123949"
                                 y3="1.208131"
                                 z3="1.794419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.613118"
                                 y3="1.668073"
                                 z3="0.161353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.57191"
                                 y3="1.925808"
                                 z3="-0.550288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.458437"
                                 y3="0.140123"
                                 z3="1.368717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.870292"
                                 y3="1.677642"
                                 z3="0.662224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.826011"
                                 y3="0.530297"
                                 z3="-0.325409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.98539"
                                 y3="-2.068844"
                                 z3="-0.561783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.644333"
                                 y3="-1.722674"
                                 z3="-1.125055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.35551"
                                 y3="-2.103991"
                                 z3="0.585703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.493027 0.000000 2.488649 1.555203 0.000000 3.041415 2.613646 1.551635 0.000000 2.387973 1.538114 2.577408 3.090823 0.000000 2.475098 1.545819 2.543230 3.957744 2.543083 0.000000 4.326768 3.938253 2.544887 1.514367 4.560403 5.077576 0.000000 5.590637 5.067378 3.660803 2.593858 5.452924 6.184671 1.365081 0.000000 6.829066 6.376269 4.890437 3.966966 6.911579 7.375707 2.510940 1.521676 0.000000 6.169972 5.487057 4.274187 3.173863 5.457868 6.655556 2.556650 1.519128 2.556719 0.000000 3.444237 2.187173 1.108067 2.187360 2.886105 2.750960 2.872691 3.676093 4.868094 4.092794 0.000000 2.727846 2.174828 1.111593 2.181922 3.515394 2.744237 2.683007 3.906244 4.874671 4.836038 1.774248 0.000000 3.538486 2.936936 2.186889 1.104387 2.840107 4.324937 2.170183 2.759696 4.270057 2.760784 2.483516 3.091478 0.000000 2.576720 2.733025 2.161494 1.109723 3.223127 4.182067 2.158498 3.301045 4.560408 3.937063 3.077615 2.582979 1.775037 0.000000 2.580525 2.183697 2.863459 2.784454 1.102359 3.499832 4.270763 5.087217 6.580940 4.996521 3.325761 3.840569 2.341469 2.729876 0.000000 2.653377 2.177761 3.527782 4.120150 1.103701 2.731748 5.609444 6.541116 7.996689 6.532001 3.858470 4.337048 3.896618 4.088643 1.783471 0.000000 3.375426 2.188559 2.816126 3.384841 1.104838 2.859146 4.709257 5.399067 6.855277 5.204215 2.685749 3.835285 2.934014 3.825183 1.795810 1.795704 0.000000 2.679407 2.186288 3.504156 4.784214 2.788021 1.104280 6.017110 7.149970 8.386423 7.558643 3.789284 3.731635 5.070612 4.838369 3.759383 2.518426 3.236978 0.000000 3.445543 2.202114 2.846096 4.294606 2.813520 1.105607 5.319489 6.259268 7.440088 6.583718 2.601049 3.174120 4.504965 4.756529 3.852106 3.075135 2.685475 1.792855 0.000000 2.787398 2.202071 2.757636 4.228780 3.512130 1.107946 5.115211 6.287763 7.314083 6.981500 3.034239 2.492819 4.826127 4.421781 4.355369 3.762164 3.862999 1.793376 1.786358 0.000000 4.433707 4.243368 2.863732 2.212040 5.155207 5.225217 1.102933 2.109656 2.665766 3.527676 3.322139 2.550539 3.120333 2.551461 4.961259 6.139602 5.418713 6.170672 5.575335 5.031725 0.000000 0.992366 2.032969 2.675751 3.356503 3.262651 2.619926 4.393734 5.733202 6.817538 6.526259 3.662849 2.490293 4.086297 2.891490 3.519202 3.541897 4.155299 2.902259 3.660504 2.513455 4.252919 0.000000 7.508119 6.872913 5.349372 4.629707 7.381883 7.733526 3.251137 2.182218 1.108690 2.831533 5.102688 5.345640 4.842901 5.379648 7.152696 8.481557 7.173962 8.786705 7.648371 7.669057 3.447927 7.503135 0.000000 6.729201 6.409753 4.917764 4.145852 7.164407 7.320375 2.634407 2.186842 1.104028 3.514872 5.018654 4.656943 4.701130 4.613335 6.899824 8.217000 7.220269 8.332612 7.478909 7.100825 2.312098 6.560011 1.791371 0.000000 7.498476 7.158500 5.741648 4.620603 7.578376 8.270029 3.244478 2.180748 1.108717 2.831156 5.795401 5.788516 4.808063 5.066966 7.112208 8.650841 7.558247 9.241308 8.378349 8.255604 3.442986 7.531750 1.776910 1.790312 0.000000 5.565518 4.821013 3.827279 2.774259 4.560105 6.035357 2.733580 2.199634 3.523823 1.101975 3.649251 4.600340 2.033586 3.540167 4.064962 5.602996 4.265673 6.858394 5.950446 6.511190 3.824403 6.060228 3.836968 4.368891 3.857530 0.000000 6.849602 6.322640 5.185974 3.907104 6.198766 7.588873 3.264224 2.173584 2.842114 1.108582 5.122369 5.737241 3.450204 4.459679 5.584416 7.233998 6.015681 8.444350 7.581827 7.932376 4.156663 7.230730 3.217402 3.848061 2.666772 1.785833 0.000000 6.921784 6.061992 4.803362 3.968706 6.028663 7.063622 3.295760 2.172165 2.799428 1.108374 4.378062 5.335622 3.558235 4.861218 5.706243 7.104137 5.597563 8.011145 6.829285 7.376621 4.176658 7.257001 2.620230 3.817277 3.151503 1.787509 1.776377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H18O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.612674"
                                 y3="-0.597522"
                                 z3="-1.244483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.257878"
                                 y3="-0.01119"
                                 z3="0.081965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.804623"
                                 y3="-0.419352"
                                 z3="0.456277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.276967"
                                 y3="0.050994"
                                 z3="-0.551943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.41774"
                                 y3="1.504166"
                                 z3="-0.127644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.24978"
                                 y3="-0.533458"
                                 z3="1.146354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.612651"
                                 y3="-0.621565"
                                 z3="-0.313365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.808781"
                                 y3="-0.045219"
                                 z3="0.003718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.055706"
                                 y3="-0.895528"
                                 z3="0.197756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.030957"
                                 y3="1.446798"
                                 z3="0.183361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.564099"
                                 y3="-0.03049"
                                 z3="1.465608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.766053"
                                 y3="-1.527488"
                                 z3="0.534927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.374507"
                                 y3="1.150165"
                                 z3="-0.507442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.088815"
                                 y3="-0.193541"
                                 z3="-1.570712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.811199"
                                 y3="1.841523"
                                 z3="-0.984086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.472908"
                                 y3="1.745298"
                                 z3="-0.343591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.103195"
                                 y3="2.059169"
                                 z3="0.774409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.287671"
                                 y3="-0.328937"
                                 z3="0.829516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.080273"
                                 y3="-0.046656"
                                 z3="2.124443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.139036"
                                 y3="-1.626174"
                                 z3="1.29213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.5948"
                                 y3="-1.720034"
                                 z3="-0.410879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.589447"
                                 y3="-1.586027"
                                 z3="-1.160174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.480223"
                                 y3="-0.75727"
                                 z3="1.212578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.845136"
                                 y3="-1.970153"
                                 z3="0.057333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.850587"
                                 y3="-0.605411"
                                 z3="-0.518658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.106122"
                                 y3="2.037632"
                                 z3="0.083645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.757304"
                                 y3="1.82655"
                                 z3="-0.563073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.46516"
                                 y3="1.65815"
                                 z3="1.181005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7543803 0.4882484 0.4665661</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= 4656 NPrTT= 22842 LenC2= 4379 LenP2D= 14949.</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= 136 RedAO= T EigKep= 2.06D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28.</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">-428.058999364645</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.153076701052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094077336407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.364108986088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211032285036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.371548741547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007439755459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376190951937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004642210390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376385050279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194098342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376399375872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014325593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376401098399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001722528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376391047408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010050991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376391209573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376391204249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376391224610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376391225784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376391225835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-428.376391225851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-428.376391226</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.260312655336e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.077502714788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.823698295657e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=44760152.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75958 IEndB=       75958 NGot=   939524096 MDV=   896049553</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   896049553 LenY=   896030616</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=   9316 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523676 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=44692308.</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= 9316 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 1.46D+02 8.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 3.53D+01 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 4.54D-02 2.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 5.40D-06 3.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 2.15D-10 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 5.77D-15 6.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 369 with 87 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 104.26 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">133.280 5.117 96.598 3.127 1.659 82.911</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">191.803 18.517 156.555 14.897 7.798 139.124</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">PT888.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T01:48:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.74780 -9.95406 -9.90040 -9.89056 -9.88483 -9.88437 -9.88356 -9.88332 -9.88200 -9.87663 -0.91466 -0.73270 -0.71393 -0.67031 -0.61972 -0.61673 -0.60348 -0.54408 -0.50128 -0.45610 -0.42684 -0.41034 -0.40204 -0.39300 -0.37551 -0.37108 -0.35942 -0.34538 -0.33255 -0.33005 -0.31788 -0.31692 -0.31550 -0.30977 -0.29702 -0.28352 -0.27535 -0.26128 -0.21384 -0.19069</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">0.00052 0.04591 0.08647 0.09471 0.11005 0.11064 0.11335 0.12258 0.12867 0.13740 0.13938 0.14950 0.15783 0.16316 0.16797 0.16998 0.18451 0.18753 0.19475 0.19646 0.20404 0.20760 0.21930 0.22277 0.23223 0.24496 0.25021 0.25983 0.27005 0.27494 0.28610 0.29683 0.31939 0.33316 0.33887 0.34856 0.36025 0.37699 0.38218 0.39049 0.39752 0.40153 0.42775 0.43475 0.45150 0.46508 0.47834 0.50277 0.51308 0.53253 0.54055 0.54483 0.62402 0.66773 0.68097 0.74142 0.78317 0.80619 0.85295 0.86613 0.88163 0.92961 0.94425 0.95528 0.96355 1.00845 1.03186 1.04073 1.04558 1.05819 1.08149 1.09001 1.10363 1.11773 1.13522 1.14830 1.16518 1.20234 1.21742 1.25023 1.26106 1.30996 1.33351 1.38713 1.44161 1.69308 22.41030 22.49728 22.60563 22.62545 22.64429 22.64629 22.66128 22.68799 22.75668 41.52616</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.459646 0.316868 -0.447569 -0.437241 -0.731414 -0.733460 -0.319654 0.367471 -0.785068 -0.795201 0.214065 0.196939 0.213558 0.223007 0.244804 0.226007 0.198722 0.235371 0.213926 0.202354 0.211639 0.323785 0.213955 0.226854 0.214961 0.228196 0.220313 0.216458</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.135861 0.316868 -0.036565 -0.000676 -0.061882 -0.081810 -0.108015 0.367471 -0.129297 -0.130233</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">2.18118532e-01 -2.36617909e-01 6.47287027e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.33280185e+02 5.11725168e+00 9.65983850e+01 3.12748492e+00 1.65852519e+00 8.29106366e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.0248 -7.6304 -0.0001 0.0005 0.0008 7.6043 23.2048 47.4697 84.4562</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">23.0519 47.3226 84.4561 116.1710 131.7630 175.3862 189.0256 207.6239 231.0233 271.4634 297.1916 316.5599 337.7767 357.0411 387.0175 403.7904 435.7144 470.6085 492.9549 558.3638 729.8748 764.3563 795.4050 838.2930 876.2634 915.8997 929.4289 947.5308 974.3421 987.8022 994.1792 1030.1521 1050.5384 1081.6420 1092.9536 1123.1775 1134.6291 1182.6149 1218.0813 1231.3684 1255.9165 1283.9645 1332.1090 1353.0819 1359.7690 1375.8640 1387.4941 1392.4305 1398.4011 1445.9498 1455.6929 1457.9740 1463.2024 1464.2567 1472.2960 1472.9330 1473.9863 1482.3630 1488.0331 1695.4879 2952.4975 2955.2875 2962.5218 2969.5976 2973.3973 2994.7471 3015.9712 3026.1035 3030.0844 3048.0231 3061.0536 3065.1922 3077.3829 3085.1855 3092.3017 3093.8303 3103.5452 3539.5870</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">2.7983 3.0736 2.6960 2.4058 1.0411 1.6231 1.1347 1.6334 1.0699 2.4810 2.2080 1.2257 2.0361 2.6544 2.3215 2.2064 2.5000 2.5671 2.8809 2.7244 3.1019 1.6756 2.0198 1.5431 2.5132 1.7497 1.5499 1.3826 1.4810 1.6096 1.2517 2.0946 2.1990 1.6596 1.5050 1.3931 2.1497 1.9719 2.1405 2.0452 1.4084 1.3292 1.6374 1.4886 1.4469 1.2976 1.3057 1.2588 1.2339 1.0677 1.0507 1.0589 1.0665 1.0618 1.0707 1.0491 1.0736 1.0834 1.0540 6.4993 1.0618 1.0373 1.0386 1.0373 1.0644 1.0359 1.0943 1.0969 1.0964 1.0927 1.0967 1.0951 1.0972 1.0999 1.0957 1.0993 1.0993 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0009 0.0041 0.0113 0.0191 0.0106 0.0294 0.0239 0.0415 0.0336 0.1077 0.1149 0.0724 0.1369 0.1994 0.2049 0.2120 0.2796 0.3350 0.4125 0.5004 0.9736 0.5768 0.7529 0.6389 1.1370 0.8648 0.7888 0.7314 0.8284 0.9253 0.7289 1.3096 1.4299 1.1440 1.0592 1.0355 1.6306 1.6249 1.8712 1.8271 1.3088 1.2911 1.7119 1.6058 1.5762 1.4472 1.4809 1.4380 1.4216 1.3153 1.3118 1.3262 1.3453 1.3413 1.3675 1.3411 1.3742 1.4027 1.3750 11.0080 5.4532 5.3377 5.3708 5.3898 5.5444 5.4738 5.8647 5.9183 5.9312 5.9810 6.0547 6.0622 6.1220 6.1682 6.1733 6.1993 6.2387 7.8659</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.5784 0.1671 0.5828 0.6324 0.2030 4.4323 1.8958 0.0436 3.9534 2.5160 1.4756 84.5449 85.6526 2.1094 0.1962 2.4304 12.3948 4.6340 6.6758 1.5057 2.4582 10.6958 3.3375 8.4384 31.8544 7.5905 2.4154 0.8972 4.1785 0.1993 5.4419 16.0717 3.0239 3.6619 19.0335 28.1036 17.3353 37.9209 30.9848 7.2327 39.1206 9.6010 10.1099 10.8562 3.1818 34.4817 19.8986 26.8759 9.7491 0.6976 1.0892 1.2936 5.1931 5.5927 4.1549 20.3683 14.4422 16.9211 11.0212 1.7766 22.1082 45.9223 55.2998 30.4279 24.2562 14.0856 13.0700 12.1148 48.0938 3.2795 14.4272 65.6107 55.0206 7.0540 53.5417 46.8126 30.1436 5.1458</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="1.368717"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.870292"
                        y3="1.677642"
                        z3="0.662224"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.826011"
                        y3="0.530297"
                        z3="-0.325409"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.98539"
                        y3="-2.068844"
                        z3="-0.561783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.644333"
                        y3="-1.722674"
                        z3="-1.125055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.35551"
                        y3="-2.103991"
                        z3="0.585703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,6,4,7,3,8,2,1/E:(1,2)(3,4)/CRV:6.3,8.3/rA:28OCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s2;s4;s7;s8;s8;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s1;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
