<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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="2.2330"
                        y3="-0.0669"
                        z3="-0.0321"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.1076"
                        y3="-0.0327"
                        z3="0.0208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2129"
                        y3="0.6281"
                        z3="-0.7849"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2326"
                        y3="-0.6456"
                        z3="0.8365"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7137"
                        y3="-1.0451"
                        z3="-0.7657"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7748"
                        y3="0.9200"
                        z3="0.7816"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8063"
                        y3="-1.6346"
                        z3="0.1088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.4913"
                        y3="1.8768"
                        z3="-0.1650"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.2604"
                        y3="0.3702"
                        z3="-1.8477"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.3387"
                        y3="1.7096"
                        z3="-0.6762"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3484"
                        y3="-0.2815"
                        z3="1.8627"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2975"
                        y3="-1.7382"
                        z3="0.8419"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.0741"
                        y3="-1.8534"
                        z3="-1.1421"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1704"
                        y3="-0.5836"
                        z3="-1.6491"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1578"
                        y3="1.5435"
                        z3="1.4441"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.4840"
                        y3="0.4323"
                        z3="1.4565"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.2370"
                        y3="-2.5101"
                        z3="-0.3897"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4240"
                        y3="-1.9643"
                        z3="1.0803"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6342"
                        y3="-0.9375"
                        z3="0.2693"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.7975"
                        y3="2.4521"
                        z3="-0.7843"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1798"
                        y3="1.3492"
                        z3="-0.8315"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0831"
                        y3="2.5931"
                        z3="0.4148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/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-19803.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=000025042.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">000025042</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 12 12 12 12 12 12 12 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="22">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 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="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 4 3 4 5 6 9 10 11 12 7 13 14 8 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4458 1.4457 1.519 1.5188 1.5225 1.505 1.0947 1.0942 1.095 1.0945 1.5186 1.0973 1.0963 1.5248 1.0992 1.0938 1.0957 1.0948 1.0941 1.0936 1.0939 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 3 3 4 4 5 1 1 1 2 2 9 1 1 1 2 2 11 2 2 2 7 7 13 2 2 2 8 8 15 5 5 5 17 17 18 6 6 6 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">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 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">4 4 5 6 5 6 6 2 9 10 9 10 10 2 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">90.9751 85.4941 114.0652 114.7945 114.122 114.7242 111.4559 91.6106 111.2017 110.0157 116.3621 117.4467 108.9244 91.6245 110.902 111.1927 116.582 116.7057 108.7248 110.412 110.6454 111.1646 109.3271 109.1301 106.0507 111.0329 109.5496 114.1941 106.3789 110.9887 104.1803 109.3301 112.1272 112.4309 107.4787 106.1644 109.0211 112.555 111.7998 109.6132 107.939 107.371 107.3317</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">4 4 4 3 3 3 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">2 9 10 2 11 12 1 9 10 1 9 10 1 9 10 1 11 12 1 11 12 1 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-4.2117 -123.3799 115.8538 4.2125 -115.1297 123.7634 4.0207 118.7116 -109.5855 -110.4216 4.2693 135.9722 119.2186 -126.0905 5.6124 -4.0209 110.3908 -118.7989 110.3654 -135.2228 -4.4126 -119.2876 -4.8758 125.9344 -178.9981 59.8318 -57.7302 84.9343 -36.2358 -153.7979 -47.0078 -168.1779 74.26 60.9961 -56.2067 -172.6003 157.7402 40.5374 -75.8562 -70.6237 172.1735 55.7799 -167.3643 -48.271 74.9916 -45.4136 73.6797 -163.0577 70.1671 -170.7395 -47.477 -57.5188 64.1712 -176.9384 61.6045 -176.7055 -57.8151 174.3252 -63.9847 54.9057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 2926 NPrTT= 14406 LenC2= 2891 LenP2D= 10690.</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= 108 RedAO= T EigKep= 2.90D-03 NBF= 108</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 132</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="60">0.00069 0.00257 0.00443 0.00616 0.00669 0.02999 0.03166 0.03665 0.03725 0.04909 0.04978 0.05025 0.05309 0.05476 0.05511 0.05537 0.05581 0.05639 0.07177 0.07979 0.08350 0.08648 0.08765 0.09198 0.10387 0.10485 0.10763 0.12461 0.12589 0.15939 0.16000 0.16018 0.16078 0.16112 0.16346 0.18859 0.22943 0.23496 0.28147 0.29038 0.29534 0.30147 0.30518 0.31936 0.33832 0.33938 0.34035 0.34185 0.34202 0.34225 0.34241 0.34270 0.34301 0.34326 0.34359 0.34438 0.34697 0.34751 0.36109 0.36987</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80964683D-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">0.00056797 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000424 0.00000423</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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:double" dictRef="g:lastval" size="125">2.85667 2.85625 2.96191 2.96166 2.92332 2.92398 2.09122 2.09091 2.09116 2.09089 2.91908 2.09532 2.09479 2.91941 2.09519 2.09451 2.08825 2.09171 2.08849 2.09142 2.08829 2.08818 1.57008 1.50021 1.97494 1.98477 1.98577 1.97481 1.99140 1.60633 1.93625 1.93722 2.01936 2.02250 1.92023 1.60657 1.93627 1.93682 2.01929 2.02205 1.92079 1.99646 1.88569 1.90849 1.90543 1.91024 1.85189 1.99470 1.88544 1.90840 1.90553 1.91147 1.85285 1.93351 1.94274 1.95098 1.87671 1.87683 1.87985 1.93994 1.95116 1.93450 1.88000 1.87805 1.87708 0.00095 -2.06848 2.07409 -0.00095 -2.07043 2.07169 -0.00092 1.99668 -2.00044 -1.99345 0.00415 2.29021 1.98072 -2.30486 -0.01880 0.00092 1.99866 -1.99816 1.98283 -2.30262 -0.01626 -1.99050 0.00724 2.29360 2.94732 0.82153 -1.18668 1.27174 -0.85405 -2.86226 -1.03009 3.12730 1.11909 1.27064 -0.85392 -2.86308 2.94568 0.82112 -1.18804 -1.03040 3.12823 1.11907 -3.05083 -0.96357 1.13948 -0.93590 1.15137 -3.02877 1.08411 -3.11181 -1.00876 -0.95115 1.15028 -3.03892 1.16233 -3.01942 -0.92544 -3.09896 -0.99753 1.09646</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -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 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00013 0.00014 0.00007 0.00005 -0.00001 0.00003 -0.00004 -0.00004 -0.00003 -0.00005 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00000 0.00011 -0.00004 -0.00021 0.00005 0.00006 -0.00001 -0.00007 -0.00013 0.00002 -0.00011 0.00023 0.00000 -0.00008 -0.00009 -0.00006 -0.00005 0.00022 -0.00024 0.00008 0.00011 0.00015 -0.00011 0.00004 -0.00002 -0.00004 0.00001 -0.00002 0.00007 0.00000 0.00016 0.00002 -0.00008 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00001 -0.00010 -0.00010 -0.00025 0.00010 0.00019 0.00002 0.00010 0.00002 0.00028 0.00032 0.00024 0.00050 0.00015 0.00008 0.00034 -0.00010 -0.00020 0.00002 0.00000 -0.00011 0.00011 -0.00007 -0.00017 0.00005 -0.00026 -0.00035 -0.00049 -0.00021 -0.00030 -0.00044 -0.00014 -0.00024 -0.00038 0.00009 0.00016 0.00018 0.00010 0.00017 0.00018 -0.00010 -0.00003 -0.00001 0.00115 0.00120 0.00111 0.00120 0.00125 0.00116 0.00126 0.00131 0.00123 0.00036 0.00032 0.00034 0.00028 0.00023 0.00025 0.00030 0.00026 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00004 0.00006 -0.00008 -0.00007 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00006 0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00007 -0.00003 -0.00005 0.00001 -0.00007 0.00000 -0.00003 0.00008 0.00000 -0.00002 0.00001 0.00008 0.00000 -0.00006 -0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00008 -0.00004 0.00000 0.00003 -0.00004 -0.00004 -0.00001 -0.00008 0.00003 0.00006 0.00000 0.00000 0.00004 0.00001 0.00005 0.00009 0.00006 -0.00004 -0.00001 -0.00004 0.00004 0.00012 0.00016 -0.00005 0.00003 0.00007 0.00000 0.00008 0.00012 -0.00022 -0.00023 -0.00026 -0.00014 -0.00014 -0.00018 -0.00019 -0.00019 -0.00023 0.00049 0.00047 0.00052 0.00039 0.00037 0.00043 0.00042 0.00039 0.00045 0.00010 0.00015 0.00014 0.00011 0.00016 0.00015 0.00006 0.00011 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00017 0.00020 0.00000 -0.00002 -0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00009 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00012 -0.00003 -0.00020 0.00006 -0.00001 0.00000 -0.00005 -0.00010 0.00006 -0.00012 0.00016 -0.00001 -0.00006 -0.00008 0.00001 -0.00009 0.00017 -0.00023 0.00001 0.00011 0.00012 -0.00003 0.00003 -0.00004 -0.00003 0.00009 -0.00002 0.00001 -0.00001 0.00011 0.00004 -0.00005 -0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00010 -0.00015 -0.00026 0.00010 0.00011 -0.00002 0.00009 0.00005 0.00024 0.00027 0.00023 0.00042 0.00019 0.00014 0.00034 -0.00009 -0.00016 0.00002 0.00005 -0.00002 0.00016 -0.00010 -0.00017 0.00001 -0.00021 -0.00023 -0.00033 -0.00026 -0.00028 -0.00038 -0.00014 -0.00015 -0.00025 -0.00014 -0.00007 -0.00009 -0.00004 0.00003 0.00001 -0.00029 -0.00022 -0.00024 0.00164 0.00166 0.00163 0.00159 0.00162 0.00159 0.00168 0.00171 0.00168 0.00046 0.00047 0.00048 0.00039 0.00039 0.00040 0.00037 0.00037 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.85684 2.85645 2.96191 2.96164 2.92330 2.92400 2.09118 2.09088 2.09112 2.09086 2.91917 2.09528 2.09477 2.91939 2.09518 2.09450 2.08824 2.09171 2.08847 2.09141 2.08829 2.08818 1.57002 1.50028 1.97506 1.98474 1.98556 1.97486 1.99139 1.60633 1.93619 1.93711 2.01943 2.02238 1.92040 1.60656 1.93621 1.93674 2.01930 2.02197 1.92096 1.99623 1.88570 1.90860 1.90556 1.91021 1.85192 1.99467 1.88541 1.90849 1.90551 1.91147 1.85284 1.93362 1.94277 1.95092 1.87666 1.87680 1.87983 1.93992 1.95117 1.93453 1.88001 1.87804 1.87707 0.00086 -2.06864 2.07383 -0.00086 -2.07032 2.07167 -0.00083 1.99673 -2.00020 -1.99318 0.00438 2.29063 1.98091 -2.30472 -0.01847 0.00083 1.99850 -1.99814 1.98288 -2.30264 -0.01609 -1.99060 0.00707 2.29361 2.94711 0.82130 -1.18701 1.27148 -0.85433 -2.86264 -1.03023 3.12715 1.11883 1.27050 -0.85399 -2.86317 2.94564 0.82115 -1.18803 -1.03068 3.12801 1.11883 -3.04919 -0.96190 1.14112 -0.93431 1.15299 -3.02718 1.08579 -3.11010 -1.00708 -0.95069 1.15075 -3.03845 1.16272 -3.01903 -0.92504 -3.09859 -0.99716 1.09684</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">0.000047 0.000008 0.002570 0.000568</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">-4.543705e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 4 3 4 5 6 9 10 11 12 7 13 14 8 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.5117 1.5115 1.5674 1.5672 1.547 1.5473 1.1066 1.1065 1.1066 1.1065 1.5447 1.1088 1.1085 1.5449 1.1087 1.1084 1.1051 1.1069 1.1052 1.1067 1.1051 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 3 3 3 4 4 5 1 1 1 2 2 9 1 1 1 2 2 11 2 2 2 7 7 13 2 2 2 8 8 15 5 5 5 17 17 18 6 6 6 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">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 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">4 4 5 6 5 6 6 2 9 10 9 10 10 2 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">89.9588 85.9556 113.1558 113.7187 113.7761 113.1481 114.0989 92.0359 110.9387 110.9943 115.7009 115.8808 110.0213 92.0496 110.9398 110.9717 115.697 115.855 110.0532 114.3887 108.0421 109.3487 109.1734 109.4486 106.1057 114.288 108.0277 109.3433 109.1787 109.519 106.1607 110.7822 111.3106 111.7828 107.5276 107.5342 107.7074 111.1505 111.7933 110.8389 107.7158 107.6045 107.5486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 4 4 3 3 3 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">2 9 10 2 11 12 1 9 10 1 9 10 1 9 10 1 11 12 1 11 12 1 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">0.0547 -118.5154 118.8364 -0.0547 -118.6268 118.6992 -0.0529 114.4013 -114.617 -114.2164 0.2377 131.2194 113.4869 -132.059 -1.0773 0.0529 114.5147 -114.4862 113.6076 -131.9306 -0.9315 -114.0471 0.4147 131.4138 168.8691 47.0704 -67.9918 72.8652 -48.9335 -163.9957 -59.0201 179.1812 64.119 72.8022 -48.926 -164.0426 168.7751 47.0469 -68.0698 -59.0373 179.2345 64.1178 -174.7997 -55.2083 65.2875 -53.6229 65.9685 -173.5356 62.1151 -178.2935 -57.7976 -54.497 65.906 -174.1174 66.5968 -173.0002 -53.0236 -177.5571 -57.1541</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.2330"
                                 y3="-0.0669"
                                 z3="-0.0321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.1076"
                                 y3="-0.0327"
                                 z3="0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.2129"
                                 y3="0.6281"
                                 z3="-0.7849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2326"
                                 y3="-0.6456"
                                 z3="0.8365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7137"
                                 y3="-1.0451"
                                 z3="-0.7657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7748"
                                 y3="0.9200"
                                 z3="0.7816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8063"
                                 y3="-1.6346"
                                 z3="0.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.4913"
                                 y3="1.8768"
                                 z3="-0.1650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.2604"
                                 y3="0.3702"
                                 z3="-1.8477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.3387"
                                 y3="1.7096"
                                 z3="-0.6762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.3484"
                                 y3="-0.2815"
                                 z3="1.8627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.2975"
                                 y3="-1.7382"
                                 z3="0.8419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.0741"
                                 y3="-1.8534"
                                 z3="-1.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1704"
                                 y3="-0.5836"
                                 z3="-1.6491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.1578"
                                 y3="1.5435"
                                 z3="1.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.4840"
                                 y3="0.4323"
                                 z3="1.4565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.2370"
                                 y3="-2.5101"
                                 z3="-0.3897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.4240"
                                 y3="-1.9643"
                                 z3="1.0803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6342"
                                 y3="-0.9375"
                                 z3="0.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.7975"
                                 y3="2.4521"
                                 z3="-0.7843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.1798"
                                 y3="1.3492"
                                 z3="-0.8315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0831"
                                 y3="2.5931"
                                 z3="0.4148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.126333 0.000000 1.445800 1.519045 0.000000 1.445738 1.518762 2.061950 0.000000 3.190311 1.522521 2.551814 2.552397 0.000000 3.268477 1.505019 2.547563 2.546325 2.501897 0.000000 4.335145 2.497367 3.877381 3.277588 1.518564 2.835954 0.000000 4.203099 2.497437 3.042405 3.845144 3.082694 1.524759 3.536117 0.000000 2.105567 2.232167 1.094675 2.870114 2.659111 3.370095 4.153524 3.559940 0.000000 2.090596 2.244332 1.094205 2.801158 3.436383 2.686174 4.657352 2.880656 1.781161 0.000000 2.102103 2.234744 2.802770 1.095018 3.426927 2.668400 3.854760 4.102892 3.768226 3.226544 0.000000 2.105298 2.235799 2.872805 1.094539 2.666400 3.371067 3.190884 4.675412 3.417700 3.767446 1.779494 0.000000 3.121921 2.168017 2.818120 2.661034 1.097321 3.447223 2.147822 4.108232 2.687593 3.861093 3.677390 2.414708 0.000000 3.803262 2.173785 2.809836 3.457811 1.096336 2.885414 2.144570 2.891210 2.618772 3.535659 4.332246 3.691709 1.752517 0.000000 3.238592 2.140240 2.772222 2.663559 3.448636 1.099249 3.821112 2.116250 3.771455 2.600533 2.403017 3.640068 4.270172 3.888161 0.000000 4.034999 2.193319 3.512190 2.987672 2.777453 1.093758 2.488423 2.171611 4.295733 3.761322 2.949067 3.581277 3.736973 3.282552 1.730239 0.000000 5.106663 3.435574 4.680416 4.125294 2.146635 3.908396 1.095676 4.455497 4.759590 5.538373 4.784878 3.821696 2.382330 2.536755 4.910964 3.554319 0.000000 4.267459 2.683173 4.141588 2.975892 2.181094 2.971510 1.094837 4.038484 4.607502 4.920909 3.336191 2.741262 2.602612 3.069246 3.747035 2.426689 1.766286 0.000000 4.953627 2.897910 4.285163 3.919064 2.184290 2.677709 1.094133 3.068407 4.621653 4.866728 4.339397 4.053055 3.063500 2.438896 3.697036 2.146801 1.750748 1.782308 0.000000 4.011869 2.764349 2.714532 4.042777 3.498253 2.190865 4.303071 1.093554 3.114495 2.264143 4.368531 4.959049 4.380486 3.178429 2.490088 3.093874 5.181824 4.834648 3.996615 0.000000 4.702891 2.805042 3.468800 4.290213 2.808283 2.181818 3.150671 1.093900 3.718344 3.540318 4.729280 4.942056 3.845399 2.328749 3.050343 2.561208 3.884927 3.899422 2.578224 1.769002 0.000000 5.089601 3.442271 4.020463 4.654125 4.062676 2.155332 4.247788 1.095208 4.608599 3.698590 4.704778 5.510992 5.121658 3.896682 2.422375 2.472472 5.168516 4.652655 3.576313 1.763658 1.763491 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5816299 1.8093443 1.3469035</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-9.88861 -9.88146 -9.88115 -0.96439 -0.75238 -0.68358 -0.64228 -0.62936 -0.56651 -0.54478 -0.48097 -0.44619 -0.44012 -0.41612 -0.40018 -0.36915 -0.36101 -0.35697 -0.33715 -0.33194 -0.32589 -0.30833 -0.29720 -0.28003 -0.27089 -0.23879 -0.18834</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="76">0.03940 0.07760 0.08803 0.09757 0.10524 0.12331 0.12811 0.13668 0.13824 0.14329 0.15965 0.16549 0.17094 0.17547 0.18972 0.19814 0.20087 0.20784 0.22248 0.22703 0.25845 0.26121 0.26983 0.27818 0.29064 0.30974 0.32095 0.32713 0.35278 0.36324 0.39544 0.41059 0.42911 0.43874 0.45372 0.47351 0.47585 0.48346 0.50784 0.54239 0.57162 0.60151 0.61936 0.68810 0.80356 0.87270 0.90450 0.93872 0.94695 0.95854 0.97003 0.99075 1.01283 1.06719 1.07543 1.09914 1.10646 1.13340 1.15887 1.16567 1.19192 1.20592 1.22521 1.23285 1.27939 1.38263 1.42110 1.80300 22.45837 22.57324 22.58289 22.60104 22.66404 22.67647 22.71556 41.56118</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="108">O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="108">-18.74188 -9.92572 -9.92535 -9.90448 -9.89096 -9.88861 -9.88146 -9.88115 -0.96439 -0.75238 -0.68358 -0.64228 -0.62936 -0.56651 -0.54478 -0.48097 -0.44619 -0.44012 -0.41612 -0.40018 -0.36915 -0.36101 -0.35697 -0.33715 -0.33194 -0.32589 -0.30833 -0.29720 -0.28003 -0.27089 -0.23879 -0.18834 0.03940 0.07760 0.08803 0.09757 0.10524 0.12331 0.12811 0.13668 0.13824 0.14329 0.15965 0.16549 0.17094 0.17547 0.18972 0.19814 0.20087 0.20784 0.22248 0.22703 0.25845 0.26121 0.26983 0.27818 0.29064 0.30974 0.32095 0.32713 0.35278 0.36324 0.39544 0.41059 0.42911 0.43874 0.45372 0.47351 0.47585 0.48346 0.50784 0.54239 0.57162 0.60151 0.61936 0.68810 0.80356 0.87270 0.90450 0.93872 0.94695 0.95854 0.97003 0.99075 1.01283 1.06719 1.07543 1.09914 1.10646 1.13340 1.15887 1.16567 1.19192 1.20592 1.22521 1.23285 1.27939 1.38263 1.42110 1.80300 22.45837 22.57324 22.58289 22.60104 22.66404 22.67647 22.71556 41.56118</array>
                     <matrix cols="108"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="108">1.13238 0.85932 0.95129 0.90095 1.11735 1.20288 1.10152 0.35948 0.33812 0.26997 1.17426 0.81394 0.73983 0.43959 0.89406 0.87651 0.86282 -0.07182 -0.08416 -0.09301 1.17434 0.81407 0.75158 0.62744 0.77630 0.92436 0.91775 0.07038 0.18054 0.16427 1.17435 0.81407 0.75096 0.62744 0.77922 0.94234 0.89563 0.06945 0.21182 0.15150 1.17425 0.81417 0.72558 0.62926 0.89282 0.89705 0.89457 0.12067 0.18112 0.16601 1.17423 0.81416 0.72396 0.65327 0.90956 0.89041 0.89223 0.15305 0.13528 0.17258 1.17420 0.81432 0.72508 0.68134 0.90045 0.91913 0.90788 0.18473 0.22354 0.20160 1.17420 0.81434 0.72479 0.67896 0.91546 0.90555 0.90658 0.21730 0.19766 0.18793 0.52279 0.26690 0.52263 0.27475 0.52244 0.27221 0.52278 0.26694 0.51849 0.25974 0.51908 0.25980 0.51889 0.26832 0.52066 0.23505 0.51581 0.26080 0.51554 0.26326 0.51702 0.25469 0.51636 0.26143 0.51739 0.25674 0.51534 0.26176</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5766 0.1031 0.1113</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5811</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.8301 -49.4149 -49.0767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4158 0.2411 -0.3947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0562 3.3590 3.6972 0.4158 0.2411 -0.3947</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.6045 -2.0742 0.1200 8.4963 0.9374 0.6873 8.1924 -0.4624 0.1077 -2.9391</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-739.3402 -487.6080 -207.5718 -0.7768 1.4011 -0.0108 6.8945 -0.2307 2.9418 -192.0372 -141.0544 -117.0371 1.4371 -0.9076 -0.0785</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="2.314607"
                                 y3="-0.100828"
                                 z3="0.116584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.103023"
                                 y3="0.001958"
                                 z3="0.024163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.312645"
                                 y3="0.576616"
                                 z3="-0.790241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.182275"
                                 y3="-0.680093"
                                 z3="0.93316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.75414"
                                 y3="-0.999782"
                                 z3="-0.785074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.719477"
                                 y3="1.083894"
                                 z3="0.763801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.783065"
                                 y3="-1.785273"
                                 z3="0.057804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.594874"
                                 y3="1.959082"
                                 z3="-0.160539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.408844"
                                 y3="0.209762"
                                 z3="-1.829848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.433962"
                                 y3="1.676088"
                                 z3="-0.763755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.224999"
                                 y3="-0.321161"
                                 z3="1.979053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.203115"
                                 y3="-1.786115"
                                 z3="0.910463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.068358"
                                 y3="-1.715353"
                                 z3="-1.282152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.278673"
                                 y3="-0.460445"
                                 z3="-1.599191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.01218"
                                 y3="1.733555"
                                 z3="1.317829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.358247"
                                 y3="0.599912"
                                 z3="1.529444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.295801"
                                 y3="-2.545907"
                                 z3="-0.558382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.29485"
                                 y3="-2.312253"
                                 z3="0.899902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.558769"
                                 y3="-1.121519"
                                 z3="0.481055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.989521"
                                 y3="2.421602"
                                 z3="-0.96333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.398402"
                                 y3="1.372043"
                                 z3="-0.641082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.074013"
                                 y3="2.775618"
                                 z3="0.40934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.215900 0.000000 1.511684 1.567378 0.000000 1.511463 1.567244 2.136919 0.000000 3.322396 1.546957 2.599358 2.608493 0.000000 3.320862 1.547306 2.608045 2.599422 2.596521 0.000000 4.430770 2.598587 3.985113 3.283430 1.544709 3.140346 0.000000 4.427649 2.597557 3.280458 3.984217 3.138750 1.544888 3.755434 0.000000 2.169210 2.277215 1.106625 2.911596 2.689432 3.467113 4.210899 3.856039 0.000000 2.169784 2.279238 1.106462 2.914525 3.456664 2.705812 4.796378 3.101259 1.813091 0.000000 2.169005 2.277022 2.912503 1.106594 3.466687 2.689239 3.857884 4.210588 3.850118 3.399362 0.000000 2.169297 2.278801 2.913227 1.106451 2.706292 3.457575 3.105528 4.796071 3.396344 3.852680 1.813410 0.000000 3.200262 2.164483 2.720711 2.746535 1.108795 3.527842 2.177290 4.133974 2.487602 3.745340 3.775182 2.535589 0.000000 3.998108 2.181325 2.905999 3.537982 1.108515 2.877745 2.180645 2.832634 2.779411 3.552621 4.369394 3.770284 1.772053 0.000000 3.197169 2.164549 2.745474 2.720365 3.527582 1.108726 4.135921 2.177465 3.774801 2.535275 2.487908 3.745793 4.319493 3.863502 0.000000 3.997133 2.181451 3.537675 2.906583 2.877666 1.108366 2.834661 2.181600 4.369651 3.770059 2.779152 3.554834 3.863850 3.304398 1.772519 0.000000 5.262115 3.547581 4.777531 4.219357 2.195134 4.172340 1.105056 4.576517 4.789022 5.637247 4.876895 3.870040 2.484988 2.543027 5.200854 3.890270 0.000000 4.304900 2.841925 4.242780 2.966682 2.203200 3.447230 1.106884 4.411219 4.595873 5.110874 3.388016 2.552795 2.573311 3.110453 4.264793 2.980109 1.784122 0.000000 4.992439 2.925079 4.414488 3.794031 2.207847 2.885618 1.105182 3.291024 4.780641 5.031705 4.147466 3.844197 3.108647 2.530432 3.916217 2.345996 1.782824 1.786273 0.000000 4.294896 2.832573 2.955318 4.234842 3.434100 2.201219 4.401161 1.106730 3.375684 2.543402 4.591782 5.101337 4.250246 2.965489 2.575323 3.109411 5.152330 5.096493 4.135516 0.000000 4.995584 2.928619 3.798266 4.417098 2.889617 2.208057 3.291766 1.105076 4.154417 3.846363 4.781327 5.035095 3.920726 2.351549 3.108388 2.527705 3.920166 4.143247 2.739117 1.786159 0.000000 5.255438 3.546975 4.212369 4.777001 4.174006 2.195982 4.583661 1.105019 4.871126 3.858886 4.789313 5.639158 5.201213 3.890870 2.482418 2.549637 5.413345 5.170510 3.927825 1.784845 1.782873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3620303 1.7233631 1.2565426</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= 107 107 108 108 108 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 2926 NPrTT= 14406 LenC2= 2888 LenP2D= 10600.</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= 108 RedAO= T EigKep= 3.19D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 108 108 MxSgAt= 22 MxSgA2= 22.</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">-349.620440425149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.683013479005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062573053856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.830087201743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147073722737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.830921838167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000834636425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833921919940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003000081772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.834010580712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088660772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.834013557561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002976849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833945484847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068072713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833945798239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833945793270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833945808020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833945808204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833945808301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.833945808298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-349.833945808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.488085455273e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.647192120840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.321383299910e+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=18356267.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54882 IEndB=       54882 NGot=   939524096 MDV=   922143774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143774 LenY=   922131669</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=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.01371273e+00 4.05506353e-02 4.37915593e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 6 6 6 6 6 6 6 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">0.051018603 -0.004588696 -0.002282471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021541747 -0.003521290 -0.000286294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001956247 0.018707460 -0.023707053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964613 -0.022234430 0.024546310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001876577 -0.002043815 0.000125102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458991 0.022944882 0.004853986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010559394 -0.013781285 -0.005703022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012659023 0.003314354 0.003443197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394216 -0.001020111 -0.008777533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003124124 0.009545351 0.000149767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001943198 0.002766422 0.008734350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956330 -0.009044477 0.001084300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006189769 -0.002895636 -0.002309671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899876 0.004497761 -0.005870044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006841009 0.002298385 0.004376722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004081453 -0.006340678 0.000930039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003877311 -0.006920078 -0.001142935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002081510 -0.001741805 0.006438305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003583613 0.004379874 0.002840165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005649238 0.002683777 -0.003714724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004979841 -0.002815472 -0.005202192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004683277 0.005809508 0.001473697</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051018603</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010383329</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">-349.849417771926</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849486348178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068576252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849487016900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000668722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849487358814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849487483124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849487496912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849487497514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849487497517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849487497518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-349.849487498</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.480136795315e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.623313067879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.207482517687e+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=18354282.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54882 IEndB=       54882 NGot=   939524096 MDV=   922143774</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143774 LenY=   922131669</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=   5886 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="108">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="108">O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="108">-18.746960 -9.932842 -9.932799 -9.916247 -9.897495 -9.897473 -9.888050 -9.888016 -0.924004 -0.737669 -0.678170 -0.637299 -0.617897 -0.562887 -0.545888 -0.474730 -0.432918 -0.428248 -0.400927 -0.392304 -0.363721 -0.359707 -0.356849 -0.332967 -0.332665 -0.323635 -0.310501 -0.299754 -0.278313 -0.267635 -0.239783 -0.190563 0.022689 0.066586 0.079680 0.096846 0.101611 0.121316 0.124856 0.127558 0.134025 0.134328 0.149511 0.152456 0.165044 0.167675 0.184246 0.185689 0.191403 0.198833 0.210554 0.219004 0.243321 0.257228 0.263229 0.272039 0.284602 0.292487 0.307649 0.320750 0.340468 0.348361 0.382230 0.391987 0.408548 0.417217 0.432791 0.440948 0.462381 0.464934 0.481654 0.528316 0.576955 0.580816 0.605145 0.687784 0.796769 0.864974 0.900421 0.929110 0.938480 0.939857 0.968481 0.980202 1.002194 1.059300 1.063416 1.071480 1.096000 1.117337 1.146298 1.153629 1.160981 1.188810 1.192797 1.227267 1.245001 1.374505 1.380835 1.764648 22.454039 22.562358 22.580328 22.582553 22.642363 22.671475 22.685672 41.537102</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="108">29.118529 15.958026 15.958160 15.958503 15.957427 15.958332 15.957566 15.957567 2.293926 1.476847 1.369282 1.614337 1.466947 1.295156 1.588755 1.262264 0.981991 1.021665 1.274445 1.041327 1.085732 1.319533 1.087003 1.380256 1.275748 1.191066 1.104459 1.158543 1.266833 1.400757 2.036661 2.189199 1.711167 1.517571 1.048640 1.036612 1.091366 1.099553 1.308567 1.146385 1.127844 1.192279 1.225235 1.493487 0.921355 1.085565 1.074153 1.448969 1.302757 0.946006 1.299805 1.419342 1.174246 1.142255 1.539412 1.095599 1.296792 1.786706 1.437851 1.453975 1.733878 1.768806 2.119587 1.738083 2.701252 2.367070 2.429069 1.731335 1.286577 2.461424 2.466146 1.750506 1.733030 1.993858 1.843531 2.255529 2.494537 2.890459 2.938877 2.908300 3.130746 2.917306 3.080512 3.100571 2.852958 2.560942 2.818953 2.632546 2.483096 2.651826 2.611745 2.698282 2.628966 2.682842 2.629297 3.146771 2.605880 2.755185 2.825481 5.126229 57.416451 57.396110 57.399814 57.406776 57.389184 57.389506 57.376371 105.846344</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.480136795315D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT699.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T15:02:53.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.233260 0.448003 -0.401050 -0.416779 -0.495497 -0.518735 -0.732289 -0.722775 0.210317 0.202620 0.205351 0.210276 0.221770 0.221120 0.212792 0.244287 0.223384 0.221195 0.228293 0.222208 0.225871 0.222896</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="27">-9.89747 -9.88805 -9.88802 -0.92400 -0.73767 -0.67817 -0.63730 -0.61790 -0.56289 -0.54589 -0.47473 -0.43292 -0.42825 -0.40093 -0.39230 -0.36372 -0.35971 -0.35685 -0.33297 -0.33267 -0.32364 -0.31050 -0.29975 -0.27831 -0.26764 -0.23978 -0.19056</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="76">0.02269 0.06659 0.07968 0.09685 0.10161 0.12132 0.12486 0.12756 0.13402 0.13433 0.14951 0.15246 0.16504 0.16767 0.18425 0.18569 0.19140 0.19883 0.21055 0.21900 0.24332 0.25723 0.26323 0.27204 0.28460 0.29249 0.30765 0.32075 0.34047 0.34836 0.38223 0.39199 0.40855 0.41722 0.43279 0.44095 0.46238 0.46493 0.48165 0.52832 0.57695 0.58082 0.60515 0.68778 0.79677 0.86497 0.90042 0.92911 0.93848 0.93986 0.96848 0.98020 1.00219 1.05930 1.06342 1.07148 1.09600 1.11734 1.14630 1.15363 1.16098 1.18881 1.19280 1.22727 1.24500 1.37450 1.38084 1.76465 22.45404 22.56236 22.58033 22.58255 22.64236 22.67148 22.68567 41.53710</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="108">O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="108">-18.74696 -9.93284 -9.93280 -9.91625 -9.89750 -9.89747 -9.88805 -9.88802 -0.92400 -0.73767 -0.67817 -0.63730 -0.61790 -0.56289 -0.54589 -0.47473 -0.43292 -0.42825 -0.40093 -0.39230 -0.36372 -0.35971 -0.35685 -0.33297 -0.33267 -0.32364 -0.31050 -0.29975 -0.27831 -0.26764 -0.23978 -0.19056 0.02269 0.06659 0.07968 0.09685 0.10161 0.12132 0.12486 0.12756 0.13402 0.13433 0.14951 0.15246 0.16504 0.16767 0.18425 0.18569 0.19140 0.19883 0.21055 0.21900 0.24332 0.25723 0.26323 0.27204 0.28460 0.29249 0.30765 0.32075 0.34047 0.34836 0.38223 0.39199 0.40855 0.41722 0.43279 0.44095 0.46238 0.46493 0.48165 0.52832 0.57695 0.58082 0.60515 0.68778 0.79677 0.86497 0.90042 0.92911 0.93848 0.93986 0.96848 0.98020 1.00219 1.05930 1.06342 1.07148 1.09600 1.11734 1.14630 1.15363 1.16098 1.18881 1.19280 1.22727 1.24500 1.37450 1.38084 1.76465 22.45404 22.56236 22.58033 22.58255 22.64236 22.67148 22.68567 41.53710</array>
                        <matrix cols="108"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="108">0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11403 0.04049 -0.00003 -0.04782 0.00000 0.00005 0.04215 -0.00586 -0.00001 0.01768 0.00008 -0.02168 0.00005 -0.00024 0.01313 -0.00196 -0.02115 0.00887 0.00000 -0.01283 -0.00002 0.00002 -0.02925 0.00001 -0.05150 0.00002 -0.00944 -0.00252 0.00003 0.00018 -0.00021 -0.01616 0.00103 0.00021 -0.00384 0.00007 0.00011 -0.00059 -0.01409 0.00084 0.00013 0.00264 -0.00001 -0.00030 0.00223 -0.00027 -0.01978 0.00007 0.00021 -0.00003 -0.00020 -0.00001 -0.01460 -0.00026 0.00465 -0.01331 0.02277 0.00016 0.01983 -0.00015 -0.00111 0.00008 0.00254 0.00000 0.00024 -0.00413 -0.00001 0.03277 -0.01541 0.00002 -0.01082 0.00008 -0.00768 -0.00043 -0.00003 -0.00376 0.00010 -0.01181 -0.00059 -0.00144 0.00002 -0.00260 -0.00090 -0.03537 -0.00051 0.03103 0.00367 -0.03043 -0.00001 -0.00034 0.00697 0.14075 0.00174 -0.00001 -0.00136 0.00001 -0.00174 0.00001 -0.00038 -1.73061 0.45930 0.00000 0.00000 -0.00001 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-0.14683 0.33335 -0.04762 -0.08160 -0.09187 -0.71573 0.40220 -0.16897 -0.33086 -0.07925 -0.83955 0.90902 0.95942 0.17208 0.07934 -0.18814 -0.83925 0.63021 -0.02241 -0.61904 0.50241 -0.32801 -0.18199 0.32662 -0.18376 0.03802 1.69607 0.72751 -0.31916 1.53257 0.62646 -0.73872 -0.39012 -0.46509 -0.44671 0.65841 0.35502 0.13247 0.09641 -0.06773 0.07044 0.02266 0.06866 -0.08863 0.04330 -0.03939 -0.00244</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   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">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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="108">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   H  1S|2S|10  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="108">1.13254 0.85920 0.96015 0.92758 1.07558 1.20778 1.07467 0.37227 0.36682 0.28800 1.17439 0.81398 0.73401 0.49735 0.87037 0.85789 0.84148 -0.03786 -0.06141 -0.08465 1.17447 0.81411 0.74865 0.64948 0.76483 0.91785 0.87965 0.07792 0.19827 0.15086 1.17447 0.81411 0.74865 0.64948 0.74069 0.92859 0.89321 0.07329 0.20012 0.15342 1.17430 0.81420 0.72315 0.65827 0.88845 0.88427 0.88372 0.12212 0.15285 0.17296 1.17430 0.81420 0.72315 0.65818 0.89602 0.87744 0.88282 0.13863 0.13867 0.17099 1.17425 0.81437 0.72353 0.69091 0.89550 0.90545 0.90313 0.19203 0.20747 0.20098 1.17425 0.81437 0.72357 0.69085 0.90198 0.90220 0.89995 0.20392 0.20180 0.19454 0.51630 0.27703 0.51623 0.28006 0.51632 0.27704 0.51622 0.28015 0.51398 0.27457 0.51428 0.27172 0.51401 0.27446 0.51432 0.27175 0.51070 0.26861 0.51060 0.27364 0.51215 0.26701 0.51069 0.27369 0.51217 0.26693 0.51071 0.26861</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.264608 0.394459 -0.376101 -0.376040 -0.474304 -0.474400 -0.707619 -0.707426 0.206667 0.203710 0.206644 0.203628 0.211445 0.214002 0.211527 0.213929 0.220686 0.215763 0.220846 0.215616 0.220897 0.220678</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07143477e+00 4.92037197e-02 -4.54599060e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7233 0.1251 -0.1155</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7286</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.4449 -49.2474 -49.1092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5282 -0.5542 -0.5051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5111 3.6864 3.8246 0.5282 -0.5542 -0.5051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.2903 -2.1129 -1.8069 7.2810 1.1114 -2.7595 8.5111 -1.0449 -0.3521 -3.0278</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-773.6685 -532.3879 -217.0434 7.3113 -13.9864 3.4640 4.6668 -8.8975 1.2564 -203.6064 -147.5006 -125.5797 1.4255 -3.0958 1.0119</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">-349.8494875</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.323E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.307E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.5842994,2.7407744,2.843525,0.3927066,-0.412013,-0.3755554</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0714348 0.0492037 -0.0454599</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="2.31460705"
                        y3="-0.10082801"
                        z3="0.11658361">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000073193 -0.000007318 0.000014498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035678 -0.000000651 -0.000002910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000035713 0.000025130 -0.000018135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000072357 -0.000044467 0.000044919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024157 0.000014043 -0.000036668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014300 -0.000014042 0.000008291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014810 0.000001701 -0.000011054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013494 0.000002464 0.000016631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018598 0.000014434 0.000024795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009485 -0.000003912 0.000045105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014548 -0.000025589 -0.000003384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013124 -0.000009240 -0.000019339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001532 0.000022396 -0.000020206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010350 0.000020251 -0.000002664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008086 -0.000017132 0.000023783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010036 -0.000006849 -0.000000734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001652 0.000007569 -0.000036011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018982 -0.000003613 -0.000032335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008132 -0.000003959 -0.000039906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014879 0.000011471 0.000024480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006647 0.000014821 0.000003826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006793 0.000002493 0.000017017</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.10302275"
                        y3="0.00195777"
                        z3="0.0241629"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.31264548"
                        y3="0.57661615"
                        z3="-0.79024091"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.18227535"
                        y3="-0.6800928"
                        z3="0.93316004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75414016"
                        y3="-0.99978172"
                        z3="-0.78507419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71947698"
                        y3="1.08389434"
                        z3="0.7638006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78306502"
                        y3="-1.7852728"
                        z3="0.05780368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59487442"
                        y3="1.95908191"
                        z3="-0.1605395"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.40884354"
                        y3="0.20976155"
                        z3="-1.82984828"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.43396212"
                        y3="1.67608797"
                        z3="-0.76375469"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.22499905"
                        y3="-0.32116054"
                        z3="1.97905288"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.20311548"
                        y3="-1.78611494"
                        z3="0.91046302"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.06835762"
                        y3="-1.7153534"
                        z3="-1.28215201"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.27867296"
                        y3="-0.46044548"
                        z3="-1.59919131"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.01218035"
                        y3="1.73355461"
                        z3="1.31782866"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3582473"
                        y3="0.59991222"
                        z3="1.52944367"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.29580111"
                        y3="-2.54590732"
                        z3="-0.55838204"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29484988"
                        y3="-2.3122528"
                        z3="0.89990191"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.55876888"
                        y3="-1.12151947"
                        z3="0.4810546"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.98952092"
                        y3="2.42160207"
                        z3="-0.96333001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.39840231"
                        y3="1.37204309"
                        z3="-0.64108217"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.07401291"
                        y3="2.7756176"
                        z3="0.40933954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14O)]</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="2.31461"
                        y3="-0.10083"
                        z3="0.11658"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.10302"
                        y3="0.00196"
                        z3="0.02416"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.31265"
                        y3="0.57662"
                        z3="-0.79024"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.18228"
                        y3="-0.68009"
                        z3="0.93316"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75414"
                        y3="-0.99978"
                        z3="-0.78507"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71948"
                        y3="1.08389"
                        z3="0.7638"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78307"
                        y3="-1.78527"
                        z3="0.0578"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59487"
                        y3="1.95908"
                        z3="-0.16054"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.40884"
                        y3="0.20976"
                        z3="-1.82985"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.43396"
                        y3="1.67609"
                        z3="-0.76376"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.2250"
                        y3="-0.32116"
                        z3="1.97905"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.20312"
                        y3="-1.78612"
                        z3="0.91046"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.06836"
                        y3="-1.71535"
                        z3="-1.28215"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.27867"
                        y3="-0.46045"
                        z3="-1.59919"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.01218"
                        y3="1.73356"
                        z3="1.31783"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.35825"
                        y3="0.59991"
                        z3="1.52944"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.2958"
                        y3="-2.54591"
                        z3="-0.55838"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29485"
                        y3="-2.31225"
                        z3="0.8999"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.55877"
                        y3="-1.12152"
                        z3="0.48106"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.98952"
                        y3="2.4216"
                        z3="-0.96333"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3984"
                        y3="1.37204"
                        z3="-0.64108"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.07401"
                        y3="2.77562"
                        z3="0.40934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/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-27998.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=000025042-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000025042</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 12 12 12 12 12 12 12 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="22">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 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="22">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">0.000154 0.000051 0.028961 0.009224</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">-3.271625e-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">404.7016541559</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">32</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="2.314607"
                                 y3="-0.100828"
                                 z3="0.116584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.103023"
                                 y3="0.001958"
                                 z3="0.024163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.312645"
                                 y3="0.576616"
                                 z3="-0.790241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.182275"
                                 y3="-0.680093"
                                 z3="0.93316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.75414"
                                 y3="-0.999782"
                                 z3="-0.785074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.719477"
                                 y3="1.083894"
                                 z3="0.763801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.783065"
                                 y3="-1.785273"
                                 z3="0.057804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.594874"
                                 y3="1.959082"
                                 z3="-0.160539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.408844"
                                 y3="0.209762"
                                 z3="-1.829848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.433962"
                                 y3="1.676088"
                                 z3="-0.763755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.224999"
                                 y3="-0.321161"
                                 z3="1.979053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.203115"
                                 y3="-1.786115"
                                 z3="0.910463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.068358"
                                 y3="-1.715353"
                                 z3="-1.282152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.278673"
                                 y3="-0.460445"
                                 z3="-1.599191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.01218"
                                 y3="1.733555"
                                 z3="1.317829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.358247"
                                 y3="0.599912"
                                 z3="1.529444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.295801"
                                 y3="-2.545907"
                                 z3="-0.558382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.29485"
                                 y3="-2.312253"
                                 z3="0.899902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.558769"
                                 y3="-1.121519"
                                 z3="0.481055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.989521"
                                 y3="2.421602"
                                 z3="-0.96333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.398402"
                                 y3="1.372043"
                                 z3="-0.641082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.074013"
                                 y3="2.775618"
                                 z3="0.40934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.215899 0.000000 1.511684 1.567377 0.000000 1.511463 1.567244 2.136919 0.000000 3.322396 1.546957 2.599357 2.608492 0.000000 3.320862 1.547306 2.608045 2.599422 2.596521 0.000000 4.430770 2.598587 3.985112 3.283430 1.544709 3.140346 0.000000 4.427648 2.597557 3.280458 3.984216 3.138750 1.544888 3.755434 0.000000 2.169210 2.277215 1.106625 2.911596 2.689433 3.467113 4.210900 3.856039 0.000000 2.169784 2.279238 1.106462 2.914525 3.456664 2.705812 4.796378 3.101258 1.813090 0.000000 2.169005 2.277022 2.912503 1.106594 3.466687 2.689239 3.857884 4.210587 3.850118 3.399362 0.000000 2.169297 2.278801 2.913227 1.106451 2.706291 3.457574 3.105527 4.796070 3.396344 3.852680 1.813409 0.000000 3.200262 2.164483 2.720711 2.746535 1.108795 3.527841 2.177290 4.133974 2.487602 3.745340 3.775182 2.535589 0.000000 3.998108 2.181325 2.905998 3.537981 1.108515 2.877745 2.180645 2.832634 2.779411 3.552621 4.369394 3.770283 1.772053 0.000000 3.197169 2.164549 2.745474 2.720366 3.527582 1.108727 4.135922 2.177465 3.774801 2.535275 2.487908 3.745793 4.319493 3.863502 0.000000 3.997132 2.181451 3.537675 2.906582 2.877666 1.108366 2.834661 2.181600 4.369651 3.770059 2.779152 3.554833 3.863850 3.304398 1.772519 0.000000 5.262115 3.547581 4.777530 4.219357 2.195133 4.172340 1.105055 4.576517 4.789022 5.637247 4.876895 3.870039 2.484988 2.543027 5.200855 3.890270 0.000000 4.304900 2.841925 4.242779 2.966682 2.203200 3.447230 1.106883 4.411219 4.595874 5.110874 3.388016 2.552795 2.573311 3.110453 4.264794 2.980109 1.784121 0.000000 4.992439 2.925079 4.414488 3.794030 2.207847 2.885617 1.105182 3.291024 4.780642 5.031705 4.147466 3.844197 3.108647 2.530432 3.916217 2.345996 1.782824 1.786273 0.000000 4.294896 2.832573 2.955317 4.234842 3.434101 2.201220 4.401162 1.106730 3.375684 2.543401 4.591782 5.101337 4.250245 2.965489 2.575323 3.109411 5.152329 5.096493 4.135516 0.000000 4.995584 2.928619 3.798266 4.417097 2.889617 2.208057 3.291766 1.105076 4.154417 3.846363 4.781326 5.035095 3.920726 2.351548 3.108388 2.527705 3.920166 4.143247 2.739117 1.786159 0.000000 5.255438 3.546976 4.212369 4.777001 4.174007 2.195983 4.583662 1.105019 4.871126 3.858887 4.789313 5.639158 5.201213 3.890870 2.482419 2.549637 5.413345 5.170510 3.927825 1.784845 1.782873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14O</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="-2.382765"
                                 y3="-0.003487"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.166867"
                                 y3="-0.000783"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.314128"
                                 y3="0.632573"
                                 z3="0.859552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.312947"
                                 y3="-0.637946"
                                 z3="-0.858646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.677317"
                                 y3="-1.036093"
                                 z3="0.779816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.671959"
                                 y3="1.038706"
                                 z3="-0.781306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.633509"
                                 y3="-1.872005"
                                 z3="-0.099431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.623936"
                                 y3="1.878146"
                                 z3="0.099465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.383171"
                                 y3="0.276025"
                                 z3="1.904887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.386665"
                                 y3="1.736264"
                                 z3="0.830184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.383184"
                                 y3="-0.283034"
                                 z3="-1.904425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.382751"
                                 y3="-1.741743"
                                 z3="-0.827103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.018662"
                                 y3="-1.717107"
                                 z3="1.310154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.259312"
                                 y3="-0.516802"
                                 z3="1.567486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.027858"
                                 y3="1.716859"
                                 z3="-1.310116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.255588"
                                 y3="0.522123"
                                 z3="-1.569338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.136725"
                                 y3="-2.651845"
                                 z3="0.500378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.08715"
                                 y3="-2.380752"
                                 z3="-0.916657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.419991"
                                 y3="-1.246445"
                                 z3="-0.559373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.074246"
                                 y3="2.371969"
                                 z3="0.923376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.419551"
                                 y3="1.257785"
                                 z3="0.550399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.115176"
                                 y3="2.669018"
                                 z3="-0.495743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3620301 1.7233634 1.2565427</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= 2926 NPrTT= 14406 LenC2= 2888 LenP2D= 10600.</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= 108 RedAO= T EigKep= 3.19D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 107 108 MxSgAt= 22 MxSgA2= 22.</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">-349.655852313258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.712588699002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056736385744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.842677626748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130088927747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.843875388942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001197762193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849271309952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005395921010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849370619811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099309859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849373909601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003289790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849453524559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079614958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849453671239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849453700555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849453721179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849453721303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849453721351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-349.849453721358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-349.849453721</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.480138365860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.623313306160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.207483616969e+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=18354466.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55066 IEndB=       55066 NGot=   402653184 MDV=   385272678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   385272678 LenY=   385260573</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=   5886 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652852 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=18356790.</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= 5886 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 6.51D+01 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 1.30D+01 7.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 2.21D-02 1.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 1.21D-05 7.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 2.37D-10 2.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 5.65D-15 9.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 292 with 69 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 75.59 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">77.783 0.006 77.620 -0.002 2.745 71.362</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">119.459 0.019 115.891 -0.010 5.904 117.308</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">PT494S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T15:05:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-18.74695 -9.93283 -9.93280 -9.91625 -9.89749 -9.89747 -9.88805 -9.88802 -0.92400 -0.73767 -0.67817 -0.63730 -0.61790 -0.56289 -0.54589 -0.47473 -0.43291 -0.42825 -0.40092 -0.39230 -0.36372 -0.35971 -0.35685 -0.33297 -0.33266 -0.32363 -0.31050 -0.29975 -0.27831 -0.26764 -0.23978 -0.19056</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="76">0.02269 0.06659 0.07968 0.09685 0.10161 0.12132 0.12486 0.12756 0.13403 0.13433 0.14952 0.15246 0.16505 0.16768 0.18425 0.18569 0.19141 0.19884 0.21056 0.21901 0.24332 0.25724 0.26323 0.27205 0.28461 0.29249 0.30765 0.32076 0.34047 0.34837 0.38224 0.39201 0.40855 0.41722 0.43279 0.44095 0.46238 0.46494 0.48165 0.52833 0.57697 0.58082 0.60516 0.68779 0.79680 0.86497 0.90043 0.92912 0.93848 0.93985 0.96848 0.98022 1.00221 1.05930 1.06342 1.07148 1.09600 1.11734 1.14630 1.15363 1.16098 1.18881 1.19279 1.22727 1.24500 1.37452 1.38085 1.76465 22.45404 22.56236 22.58033 22.58256 22.64236 22.67148 22.68567 41.53711</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.264641 0.394605 -0.376058 -0.376151 -0.474242 -0.474387 -0.707615 -0.707432 0.206642 0.203683 0.206670 0.203648 0.211425 0.213969 0.211502 0.213929 0.220672 0.215752 0.220849 0.215605 0.220893 0.220681</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.264641 0.394605 0.034268 0.034167 -0.048847 -0.048956 -0.050342 -0.050254</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.07350310e+00 7.55568274e-04 5.36190583e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.77828737e+01 5.90931245e-03 7.76198939e+01 -2.12211696e-03 2.74502350e+00 7.13615139e+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">-23.9303 -21.8844 -0.0005 -0.0004 0.0005 24.1950 63.9333 85.8854 135.7323</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">62.6174 85.1461 135.4836 190.7714 199.5254 225.7235 283.8447 341.4768 381.8131 383.6239 480.7787 627.9350 769.6762 785.5595 800.5178 857.4254 887.5751 918.1601 943.7696 958.5066 982.6703 1001.3852 1046.5021 1053.7290 1072.9626 1082.4162 1092.0346 1152.2748 1188.2057 1242.1421 1269.2327 1270.9950 1309.9867 1326.7488 1334.2457 1354.4345 1385.7066 1388.4696 1466.5634 1467.2529 1475.5209 1480.0851 1480.6255 1487.3434 1490.4217 1496.1013 2972.8309 2974.0925 2975.4345 2977.0431 2977.7246 2988.2067 3020.5526 3021.6675 3043.1374 3047.4234 3068.5024 3069.9760 3076.4532 3077.9446</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">3.7529 2.4512 2.0736 1.3678 2.1977 1.0902 1.7014 1.9955 2.1096 3.0898 2.5547 2.8407 1.1954 1.9701 1.8042 1.6718 4.0292 5.8613 1.3219 2.2397 2.2685 1.3732 2.7905 1.6853 2.0850 1.1917 1.0429 2.6188 2.1063 1.7129 1.2465 1.1775 1.6214 1.3770 1.5985 1.6895 1.2155 1.2069 1.0713 1.0564 1.0504 1.0580 1.0563 1.0585 1.0845 1.0885 1.0591 1.0481 1.0454 1.0485 1.0445 1.0588 1.1005 1.1005 1.1091 1.1117 1.0996 1.0995 1.0993 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0087 0.0105 0.0224 0.0293 0.0515 0.0327 0.0808 0.1371 0.1812 0.2679 0.3479 0.6599 0.4172 0.7163 0.6812 0.7241 1.8702 2.9112 0.6937 1.2123 1.2906 0.8113 1.8006 1.1025 1.4142 0.8226 0.7328 2.0486 1.7521 1.5571 1.1831 1.1207 1.6393 1.4281 1.6766 1.8261 1.3752 1.3708 1.3575 1.3400 1.3474 1.3655 1.3644 1.3796 1.4194 1.4355 5.5148 5.4620 5.4530 5.4751 5.4569 5.5704 5.9159 5.9200 6.0514 6.0830 6.1003 6.1054 6.1303 6.1384</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="22">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">114.10447</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">764.06359 1047.22033 1436.27523</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -4.2E-4 1.0E-5 4.2E-4 0.99996 0.00847 -1.0E-5 -0.00847 0.99996</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.11336 0.08271 0.06030</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.36203 1.72336 1.25654</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">514447.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="60">90.09 122.51 194.93 274.48 287.07 324.77 408.39 491.31 549.34 551.95 691.73 903.46 1107.39 1130.24 1151.77 1233.64 1277.02 1321.03 1357.87 1379.08 1413.84 1440.77 1505.68 1516.08 1543.75 1557.35 1571.19 1657.86 1709.56 1787.16 1826.14 1828.68 1884.78 1908.89 1919.68 1948.73 1993.72 1997.70 2110.06 2111.05 2122.94 2129.51 2130.29 2139.95 2144.38 2152.55 4277.24 4279.05 4280.98 4283.30 4284.28 4299.36 4345.90 4347.50 4378.39 4384.56 4414.89 4417.01 4426.32 4428.47</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.195943</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.205423</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.206368</scalar>
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                             units="nonsi:hartree">0.161653</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-349.653511</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-349.644030</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-349.643086</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-349.687801</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">34.997</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">94.110</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.111</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">28.532</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">127.128</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">29.035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">25.467</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.373</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.769</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.867</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.220</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.137</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.510</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.205</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.509</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.032</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.505</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.025</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.293</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.708</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.441543e-74</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-171.208776</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.591891e+16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">15.772242</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">36.316929</scalar>
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                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.240168e-87</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-87.619485</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-201.751319</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.329682e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.518096</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.192959</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.383226</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.882411</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.176848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.407207</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.020699</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.000204</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.058397</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.134464</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.264990</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.610163</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.472944e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.325191</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.748779</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.327799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.754785</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.458878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.056606</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.321946e+03</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.507784</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">5.774385</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.383452e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.583711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.344045</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.472449</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.087855</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.208362e+01</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.220605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.507962</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.161761e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.208875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.480952</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.178135</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.127362</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.293261</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.123833e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.092837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.213765</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.074905</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.118630e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.074194</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.170838</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.044921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.103435</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.479081e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.680409</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.684796</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.383751e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.584049</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.857748</scalar>
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                  </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7286 0.0019 0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7286</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0184 -0.0001 0.5305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7900 3.8318 3.9583 -0.0184 -0.0001 0.5305</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.0741 -0.0237 0.0090 -4.2925 0.0309 0.0143 -5.4748 -0.0127 -0.0300 -3.1740</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-780.4077 -532.1503 -216.2148 -0.1526 0.0563 0.0637 -3.4286 0.0024 -0.0229 -202.8326 -146.3783 -125.3465 -0.3825 -0.0094 -0.0212</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="76">(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="32">(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004471 -0.000004208 -0.000004018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000010664 0.000014341 0.000023334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000008104 0.000038465 0.000009261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000020455 -0.000018618 0.000017238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000056559 0.000014260 0.000070410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005854 0.000002453 -0.000035604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000036996 0.000053095 -0.000024936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000003365 -0.000011571 -0.000079470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000057743 0.000153886 -0.000051622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000012016 -0.000025520 0.000043748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000016685 -0.000006136 0.000023177</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.103023"
                        y3="0.001958"
                        z3="0.024163"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.312645"
                        y3="0.576616"
                        z3="-0.790241"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.182275"
                        y3="-0.680093"
                        z3="0.93316"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75414"
                        y3="-0.999782"
                        z3="-0.785074"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.719477"
                        y3="1.083894"
                        z3="0.763801"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.783065"
                        y3="-1.785273"
                        z3="0.057804"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.594874"
                        y3="1.959082"
                        z3="-0.160539"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.408844"
                        y3="0.209762"
                        z3="-1.829848"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.433962"
                        y3="1.676088"
                        z3="-0.763755"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.224999"
                        y3="-0.321161"
                        z3="1.979053"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.203115"
                        y3="-1.786115"
                        z3="0.910463"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.068358"
                        y3="-1.715353"
                        z3="-1.282152"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.278673"
                        y3="-0.460445"
                        z3="-1.599191"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.01218"
                        y3="1.733555"
                        z3="1.317829"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.358247"
                        y3="0.599912"
                        z3="1.529444"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.295801"
                        y3="-2.545907"
                        z3="-0.558382"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29485"
                        y3="-2.312253"
                        z3="0.899902"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.558769"
                        y3="-1.121519"
                        z3="0.481055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.989521"
                        y3="2.421602"
                        z3="-0.96333"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.398402"
                        y3="1.372043"
                        z3="-0.641082"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.074013"
                        y3="2.775618"
                        z3="0.40934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14O/c1-3-7(4-2)5-8-6-7/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s2;s2;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
