<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185608</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.8716"
                        y3="-1.59582"
                        z3="0.1695"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.10838"
                        y3="0.54544"
                        z3="-0.04165"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.61867"
                        y3="-0.70002"
                        z3="0.12226"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7798"
                        y3="-1.9038"
                        z3="0.34677"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.18604"
                        y3="-0.30439"
                        z3="-0.07473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67027"
                        y3="0.79266"
                        z3="-0.03073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.36222"
                        y3="-1.70257"
                        z3="-0.22136"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.18629"
                        y3="1.58571"
                        z3="-0.22986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.50709"
                        y3="0.7892"
                        z3="-0.16328"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.10353"
                        y3="-0.6722"
                        z3="0.06546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6099"
                        y3="-0.09514"
                        z3="-0.04343"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.14997"
                        y3="2.12013"
                        z3="0.04219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1112"
                        y3="1.23065"
                        z3="0.02826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.20243"
                        y3="2.33423"
                        z3="0.06973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.54401"
                        y3="-1.17889"
                        z3="-0.08011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.52718"
                        y3="1.44568"
                        z3="0.05671"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.90135"
                        y3="-0.95294"
                        z3="-0.0522"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.39747"
                        y3="0.38898"
                        z3="0.01631"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.88414"
                        y3="-2.0775"
                        z3="-0.09007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.73138"
                        y3="-2.11428"
                        z3="1.43797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.24942"
                        y3="-2.80041"
                        z3="-0.10928"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.36434"
                        y3="-1.94609"
                        z3="-1.30822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.31863"
                        y3="-2.44135"
                        z3="0.25108"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14026"
                        y3="2.36052"
                        z3="0.5569"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.07315"
                        y3="2.10906"
                        z3="-1.19682"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.09909"
                        y3="0.88165"
                        z3="-1.08993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.16542"
                        y3="1.13644"
                        z3="0.65131"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.84572"
                        y3="2.95693"
                        z3="0.07705"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.60752"
                        y3="3.34352"
                        z3="0.12408"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.15681"
                        y3="-2.19709"
                        z3="-0.12597"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.89615"
                        y3="2.46959"
                        z3="0.11137"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.47412"
                        y3="0.54974"
                        z3="0.03703"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.51998"
                        y3="-2.08074"
                        z3="0.80725"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.40327"
                        y3="-3.06271"
                        z3="-0.14586"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5502"
                        y3="-1.9953"
                        z3="-0.96125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 18 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,14,12,7,4,8,9,15,17,13,6,2,5,3,11,10,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35O1C3C3CC3C3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s2;s8;s1s3s9;s5;s6;s11;s12s13;s11;s13;s15;s16s17;s17;s4;s4;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9231.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=000185608.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185608</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 3 6 8 4 10 7 20 21 6 7 11 12 22 23 9 24 25 10 26 27 13 15 14 28 14 16 29 17 30 18 31 18 19 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2058 1.3559 1.4592 1.5098 1.4843 1.4862 1.5404 1.1124 1.1101 1.3924 1.509 1.4395 1.4277 1.1138 1.1102 1.5438 1.1052 1.1053 1.5333 1.1035 1.1034 1.4192 1.4312 1.3695 1.0888 1.4302 1.4325 1.0889 1.3763 1.0903 1.3695 1.0897 1.4323 1.494 1.0888 1.0998 1.0977 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 6 2 2 4 3 3 3 7 7 20 6 6 7 2 2 5 4 4 4 5 5 22 2 2 2 9 9 24 8 8 8 10 10 26 1 1 3 5 5 13 6 6 14 11 11 14 12 12 13 11 11 17 13 13 18 15 15 18 16 16 17 17 17 17 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 8 8 4 10 10 7 20 21 20 21 21 7 11 11 5 12 12 5 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 3 9 9 13 15 15 14 28 28 14 16 16 13 29 29 17 30 30 18 31 31 18 19 19 17 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">121.7095 112.2888 126.0016 123.404 110.7442 125.8456 111.0 109.052 110.7198 110.2713 110.0779 105.5791 120.6419 119.5443 119.7484 118.1881 121.1364 120.6696 114.8077 109.2435 108.6929 107.3429 110.6353 105.7192 104.4741 111.3811 111.2356 111.5088 111.6908 106.6525 105.8437 112.3048 112.3283 110.2634 110.2948 105.872 128.2281 125.1226 106.6488 119.0962 122.3398 118.5639 120.4163 118.9051 120.6785 119.8586 119.3654 120.776 120.4148 120.8817 118.7035 121.2538 118.4536 120.2919 120.7791 118.4714 120.7495 119.7611 121.6464 118.5924 120.2762 120.9239 118.7998 111.2146 112.8739 111.2388 106.983 107.2422 106.9865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 6 8 8 3 3 8 8 3 3 3 6 6 6 2 2 2 10 10 10 2 2 4 4 3 3 3 20 20 20 21 21 21 7 7 11 11 6 6 6 11 11 11 6 6 7 7 2 2 5 5 2 2 2 24 24 24 25 25 25 8 8 26 26 27 27 5 5 15 15 5 5 13 13 6 6 28 28 11 11 16 16 11 11 14 14 11 11 30 30 13 13 31 31 15 15 19 19 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">3 3 3 3 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">4 10 4 10 5 12 5 12 9 24 25 9 24 25 7 20 21 7 20 21 1 9 1 9 5 22 23 5 22 23 5 22 23 2 12 2 12 4 22 23 4 22 23 13 15 13 15 14 28 14 28 10 26 27 10 26 27 10 26 27 1 3 1 3 1 3 14 16 14 16 17 30 17 30 13 29 13 29 12 29 12 29 18 31 18 31 18 19 18 19 17 32 17 32 16 32 16 32 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">1.0415 -179.8169 -179.0555 0.0861 10.7229 -168.4013 -169.1662 11.7096 -0.1643 120.3474 -120.8167 179.7337 -59.7546 59.0814 -24.6706 97.0102 -147.242 156.3197 -81.9995 33.7483 179.7799 0.0311 -1.1042 179.1471 36.4355 -84.1742 160.9251 -84.5295 154.8609 39.9602 159.3778 38.7682 -76.1325 3.9506 -176.921 -178.9977 0.1307 -28.1592 93.4908 -151.6187 154.7951 -83.5549 31.3355 -0.169 179.7385 176.9094 -3.1831 179.114 -0.7873 0.0115 -179.8898 0.1716 -120.1963 120.5912 -120.2549 119.3773 0.1647 120.5201 0.1523 -119.0603 -179.8879 -0.1292 -58.198 121.5608 58.3763 -121.865 0.0692 -179.8615 -179.8419 0.2274 179.8459 -0.4592 -0.2461 179.4488 -0.1139 179.9265 179.7857 -0.1739 0.0724 -179.9672 -179.9979 -0.0375 -0.0362 179.9713 -179.9662 0.0413 0.0695 179.9999 -179.6198 0.3105 -0.1447 179.9529 179.8476 -0.0547 0.1291 -179.9664 -179.8033 0.1011 -119.9658 0.2875 120.5627 59.9654 -179.7813 -59.5062</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9599 LenP2D= 31591.</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= 222 RedAO= T EigKep= 2.34D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 210</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="99">0.00184 0.00419 0.00843 0.00966 0.01167 0.01282 0.01402 0.01535 0.01598 0.01673 0.01697 0.01719 0.01748 0.01906 0.01982 0.02016 0.02044 0.02060 0.02141 0.02193 0.02227 0.02495 0.03358 0.03941 0.04094 0.04459 0.05442 0.05503 0.05839 0.05993 0.07159 0.07263 0.08264 0.08317 0.08460 0.08994 0.09247 0.09733 0.10885 0.11900 0.15384 0.15998 0.16000 0.16000 0.16002 0.16007 0.16099 0.16113 0.20749 0.21545 0.22379 0.22611 0.23010 0.23324 0.24177 0.24561 0.24819 0.24889 0.24965 0.24986 0.25654 0.26955 0.27757 0.27866 0.30477 0.31254 0.31827 0.32197 0.32351 0.32605 0.32650 0.33069 0.33094 0.33121 0.33293 0.33340 0.33440 0.33713 0.33767 0.33983 0.34853 0.34918 0.34947 0.34952 0.35033 0.35919 0.37316 0.38696 0.39351 0.40029 0.40644 0.42287 0.43789 0.44934 0.48210 0.49171 0.49726 0.50720 0.82394</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.09012118D-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">0.00031885 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000071 0.00000070</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.39170 2.60213 2.77070 2.88133 2.84387 2.78571 2.92933 2.09785 2.08760 2.68594 2.89342 2.72453 2.71370 2.10044 2.08470 2.93762 2.09267 2.09125 2.92243 2.08817 2.08754 2.74560 2.72011 2.62724 2.06993 2.70705 2.70750 2.07157 2.64476 2.06874 2.63278 2.07225 2.71574 2.86811 2.07277 2.09120 2.08479 2.09118 2.12361 1.95571 2.20362 2.12886 1.93120 2.22240 1.92572 1.90167 1.92905 1.92051 1.93156 1.85389 2.07390 2.08263 2.12405 2.07244 2.10758 2.10311 1.98813 1.90081 1.89788 1.88037 1.93715 1.85446 1.81930 1.93725 1.94098 1.95009 1.96106 1.85727 1.84261 1.96393 1.97246 1.90820 1.91211 1.86419 2.21310 2.19490 1.87517 2.08243 2.14466 2.05607 2.10768 2.07801 2.09747 2.08917 2.08001 2.11396 2.10119 2.10630 2.07568 2.13625 2.08282 2.06411 2.11379 2.06990 2.09949 2.07223 2.12214 2.08882 2.10795 2.09731 2.07792 1.94069 1.94905 1.94130 1.88139 1.86645 1.88144 0.02545 3.12894 -3.09370 0.00978 0.23068 -2.92221 -2.93670 0.19359 -0.02996 2.07202 -2.14700 3.13531 -1.04589 1.01827 -0.51797 1.59228 -2.66008 2.66847 -1.50447 0.52637 -3.13196 0.01512 -0.03102 3.11606 0.75707 -1.34210 2.92733 -1.34189 2.84212 0.82837 2.89771 0.79853 -1.21522 0.05988 -3.07044 3.12527 -0.00506 -0.56354 1.54708 -2.71255 2.65615 -1.51641 0.50713 0.01675 -3.11591 3.07987 -0.05279 -3.13956 0.00910 -0.00946 3.13920 0.03672 -2.04345 2.12639 -2.05663 2.14639 0.03305 2.14035 0.06018 -2.05316 3.11432 -0.03269 -1.05212 2.08406 0.98529 -2.16172 -0.01452 3.13701 3.11859 -0.01306 -3.14112 0.00292 0.00928 -3.12987 0.01181 -3.13559 -3.13693 -0.00114 0.00022 -3.13567 3.13168 -0.00421 0.00778 -3.13639 -3.12373 0.01528 0.00018 3.14009 3.13935 -0.00392 0.00194 -3.14143 -3.13703 0.00279 -0.00599 3.13735 3.13725 -0.00259 -2.09903 0.00325 2.10601 1.04087 -3.14004 -1.03728</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="211">-0.00003 -0.00007 0.00009 0.00001 0.00003 0.00012 0.00009 -0.00003 -0.00001 0.00005 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00011 0.00002 -0.00002 0.00026 0.00002 -0.00002 0.00003 0.00003 0.00006 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00003 0.00002 0.00011 0.00000 -0.00011 -0.00010 0.00007 -0.00007 0.00007 -0.00003 0.00007 -0.00005 -0.00006 0.00010 0.00000 -0.00006 0.00006 -0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00005 0.00004 -0.00012 0.00006 -0.00011 0.00010 0.00003 -0.00003 -0.00006 0.00023 -0.00032 0.00005 0.00010 -0.00002 0.00010 -0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00004 -0.00004 0.00000 0.00006 -0.00006 -0.00004 -0.00004 -0.00005 0.00006 0.00003 0.00005 -0.00019 -0.00015 0.00016 0.00020 0.00014 0.00010 -0.00026 -0.00030 -0.00057 -0.00075 -0.00075 -0.00020 -0.00038 -0.00038 0.00005 0.00012 0.00021 0.00000 0.00008 0.00016 0.00036 0.00027 0.00041 0.00031 0.00013 0.00014 0.00011 0.00007 0.00008 0.00004 -0.00005 -0.00004 -0.00007 0.00006 0.00011 -0.00013 -0.00009 -0.00022 -0.00027 -0.00020 0.00000 -0.00006 0.00001 0.00009 0.00022 -0.00012 0.00001 0.00009 0.00003 0.00005 -0.00002 0.00069 0.00112 0.00086 0.00087 0.00131 0.00105 0.00084 0.00128 0.00102 -0.00070 -0.00060 -0.00095 -0.00086 -0.00098 -0.00089 -0.00006 0.00003 -0.00017 -0.00009 -0.00001 -0.00002 0.00011 0.00011 -0.00001 -0.00007 0.00005 -0.00001 0.00001 0.00008 -0.00007 -0.00001 0.00003 -0.00002 0.00012 0.00006 -0.00007 -0.00003 -0.00007 -0.00003 0.00001 -0.00003 0.00007 0.00002 0.00001 0.00005 -0.00003 0.00001 -0.00031 -0.00028 -0.00028 -0.00026 -0.00024 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.39166 2.60206 2.77078 2.88134 2.84390 2.78583 2.92942 2.09782 2.08760 2.68599 2.89345 2.72450 2.71367 2.10043 2.08468 2.93751 2.09269 2.09122 2.92268 2.08819 2.08752 2.74563 2.72014 2.62730 2.06993 2.70703 2.70755 2.07157 2.64476 2.06876 2.63276 2.07225 2.71579 2.86814 2.07279 2.09121 2.08480 2.09119 2.12355 1.95574 2.20364 2.12897 1.93120 2.22229 1.92563 1.90173 1.92897 1.92058 1.93152 1.85397 2.07385 2.08257 2.12415 2.07244 2.10752 2.10316 1.98811 1.90076 1.89789 1.88040 1.93713 1.85451 1.81934 1.93713 1.94104 1.94998 1.96116 1.85730 1.84258 1.96387 1.97269 1.90788 1.91216 1.86430 2.21308 2.19500 1.87509 2.08245 2.14466 2.05604 2.10767 2.07799 2.09751 2.08920 2.08003 2.11391 2.10115 2.10635 2.07567 2.13626 2.08285 2.06407 2.11378 2.06986 2.09954 2.07223 2.12218 2.08878 2.10795 2.09737 2.07786 1.94065 1.94902 1.94125 1.88145 1.86648 1.88148 0.02527 3.12879 -3.09354 0.00998 0.23082 -2.92211 -2.93696 0.19329 -0.03053 2.07127 -2.14775 3.13511 -1.04627 1.01789 -0.51792 1.59240 -2.65987 2.66848 -1.50439 0.52653 -3.13160 0.01538 -0.03062 3.11637 0.75721 -1.34196 2.92744 -1.34182 2.84220 0.82841 2.89766 0.79850 -1.21529 0.05995 -3.07033 3.12513 -0.00515 -0.56375 1.54681 -2.71275 2.65614 -1.51647 0.50714 0.01684 -3.11569 3.07975 -0.05278 -3.13947 0.00913 -0.00941 3.13918 0.03741 -2.04232 2.12725 -2.05575 2.14770 0.03409 2.14119 0.06146 -2.05214 3.11362 -0.03329 -1.05308 2.08320 0.98430 -2.16261 -0.01457 3.13704 3.11842 -0.01315 -3.14113 0.00290 0.00939 -3.12976 0.01180 -3.13566 -3.13687 -0.00115 0.00024 -3.13559 3.13161 -0.00422 0.00781 -3.13642 -3.12362 0.01535 0.00010 3.14006 3.13929 -0.00395 0.00195 -3.14146 -3.13697 0.00281 -0.00598 3.13741 3.13722 -0.00258 -2.09933 0.00297 2.10573 1.04060 -3.14028 -1.03752</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">0.000052 0.000008 0.002012 0.000319</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">-6.137132e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 3 6 8 4 10 7 20 21 6 7 11 12 22 23 9 24 25 10 26 27 13 15 14 28 14 16 29 17 30 18 31 18 19 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2656 1.377 1.4662 1.5247 1.5049 1.4741 1.5501 1.1101 1.1047 1.4213 1.5311 1.4418 1.436 1.1115 1.1032 1.5545 1.1074 1.1066 1.5465 1.105 1.1047 1.4529 1.4394 1.3903 1.0954 1.4325 1.4327 1.0962 1.3995 1.0947 1.3932 1.0966 1.4371 1.5177 1.0969 1.1066 1.1032 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">3 3 6 2 2 4 3 3 3 7 7 20 6 6 7 2 2 5 4 4 4 5 5 22 2 2 2 9 9 24 8 8 8 10 10 26 1 1 3 5 5 13 6 6 14 11 11 14 12 12 13 11 11 17 13 13 18 15 15 18 16 16 17 17 17 17 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 8 8 4 10 10 7 20 21 20 21 21 7 11 11 5 12 12 5 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 3 9 9 13 15 15 14 28 28 14 16 16 13 29 29 17 30 30 18 31 31 18 19 19 17 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">121.6741 112.0539 126.2579 121.9747 110.6495 127.3343 110.3358 108.9575 110.5262 110.037 110.6701 106.2202 118.8255 119.326 121.6991 118.7422 120.7555 120.4991 113.9113 108.9085 108.7404 107.7371 110.9903 106.2525 104.238 110.9962 111.2098 111.7321 112.3607 106.4137 105.5735 112.5251 113.0136 109.3319 109.5556 106.8104 126.8014 125.7584 107.4394 119.3144 122.8799 117.8039 120.7614 119.0611 120.1763 119.7009 119.1759 121.1208 120.3891 120.6823 118.9277 122.398 119.337 118.2649 121.1114 118.5965 120.292 118.7299 121.5895 119.6805 120.7768 120.167 119.0561 111.1932 111.6726 111.2282 107.7957 106.9397 107.7984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">6 6 8 8 3 3 8 8 3 3 3 6 6 6 2 2 2 10 10 10 2 2 4 4 3 3 3 20 20 20 21 21 21 7 7 11 11 6 6 6 11 11 11 6 6 7 7 2 2 5 5 2 2 2 24 24 24 25 25 25 8 8 26 26 27 27 5 5 15 15 5 5 13 13 6 6 28 28 11 11 16 16 11 11 14 14 11 11 30 30 13 13 31 31 15 15 19 19 15 15 15 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 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 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">3 3 3 3 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">4 10 4 10 5 12 5 12 9 24 25 9 24 25 7 20 21 7 20 21 1 9 1 9 5 22 23 5 22 23 5 22 23 2 12 2 12 4 22 23 4 22 23 13 15 13 15 14 28 14 28 10 26 27 10 26 27 10 26 27 1 3 1 3 1 3 14 16 14 16 17 30 17 30 13 29 13 29 12 29 12 29 18 31 18 31 18 19 18 19 17 32 17 32 16 32 16 32 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">1.4584 179.2752 -177.2561 0.5606 13.2168 -167.4304 -168.2607 11.092 -1.7165 118.718 -123.014 179.6402 -59.9253 58.3427 -29.6776 91.2308 -152.4112 152.8921 -86.1995 30.1585 -179.4482 0.8662 -1.7775 178.5369 43.3772 -76.8967 167.7239 -76.8845 162.8416 47.4622 166.0265 45.7526 -69.6268 3.431 -175.9235 179.0646 -0.2898 -32.2884 88.6414 -155.4178 152.1861 -86.8841 29.0567 0.9597 -178.5283 176.4634 -3.0246 -179.8835 0.5213 -0.5422 179.8627 2.1037 -117.081 121.8332 -117.836 122.9793 1.8935 122.633 3.4483 -117.6375 178.4375 -1.8728 -60.2821 119.4077 56.4527 -123.8575 -0.8318 179.7375 178.6822 -0.7485 -179.9729 0.1671 0.5318 -179.3283 0.6765 -179.6561 -179.7328 -0.0655 0.0126 -179.6605 179.432 -0.2411 0.4457 -179.702 -178.9767 0.8756 0.0102 179.9139 179.8717 -0.2247 0.1111 -179.9905 -179.7387 0.1597 -0.3434 179.7571 179.7511 -0.1485 -120.2655 0.1862 120.6656 59.6373 -179.911</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.871603"
                                 y3="-1.595824"
                                 z3="0.169499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.108379"
                                 y3="0.545437"
                                 z3="-0.041653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.618665"
                                 y3="-0.700018"
                                 z3="0.12226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.779798"
                                 y3="-1.903797"
                                 z3="0.346768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.186036"
                                 y3="-0.304394"
                                 z3="-0.074733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.670271"
                                 y3="0.792658"
                                 z3="-0.030725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.362221"
                                 y3="-1.702568"
                                 z3="-0.221355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.186294"
                                 y3="1.585712"
                                 z3="-0.229857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.50709"
                                 y3="0.789197"
                                 z3="-0.163276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.103534"
                                 y3="-0.672201"
                                 z3="0.06546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.609903"
                                 y3="-0.095141"
                                 z3="-0.043431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.149965"
                                 y3="2.120133"
                                 z3="0.042185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.111197"
                                 y3="1.230654"
                                 z3="0.028262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.202433"
                                 y3="2.334233"
                                 z3="0.069729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.544006"
                                 y3="-1.178893"
                                 z3="-0.080107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.527181"
                                 y3="1.445684"
                                 z3="0.056706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.901351"
                                 y3="-0.952936"
                                 z3="-0.052195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.397474"
                                 y3="0.388983"
                                 z3="0.016307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.884137"
                                 y3="-2.077501"
                                 z3="-0.090073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.731384"
                                 y3="-2.114275"
                                 z3="1.437972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.249417"
                                 y3="-2.80041"
                                 z3="-0.109275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.36434"
                                 y3="-1.946087"
                                 z3="-1.308223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.318633"
                                 y3="-2.441351"
                                 z3="0.251084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.140259"
                                 y3="2.360525"
                                 z3="0.556899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.073146"
                                 y3="2.109055"
                                 z3="-1.196818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.099087"
                                 y3="0.881653"
                                 z3="-1.089926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.165419"
                                 y3="1.13644"
                                 z3="0.65131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.845719"
                                 y3="2.956932"
                                 z3="0.07705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.607515"
                                 y3="3.343515"
                                 z3="0.124081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.156815"
                                 y3="-2.197087"
                                 z3="-0.125968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.89615"
                                 y3="2.469595"
                                 z3="0.111365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.474116"
                                 y3="0.549736"
                                 z3="0.037032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.519975"
                                 y3="-2.08074"
                                 z3="0.80725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.403271"
                                 y3="-3.062715"
                                 z3="-0.145859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.550197"
                                 y3="-1.995304"
                                 z3="-0.961246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,14,12,7,4,8,9,15,17,13,6,2,5,3,11,10,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35O1C3C3CC3C3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s2;s8;s1s3s9;s5;s6;s11;s12s13;s11;s13;s15;s16s17;s17;s4;s4;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.502141 0.000000 2.424960 1.355883 0.000000 3.112158 2.501516 1.484313 0.000000 5.225625 2.446967 2.839308 2.569096 0.000000 4.836954 1.459244 2.459212 2.940140 1.392380 0.000000 4.527548 2.852172 2.492933 1.540384 1.508965 2.521386 0.000000 3.622419 1.509799 2.381334 3.806232 3.869002 2.645555 4.334541 0.000000 2.435556 2.414130 2.421867 3.866585 4.819669 3.839110 4.836549 1.543817 0.000000 1.205750 2.339820 1.486215 2.644941 4.307592 3.733947 3.891188 2.454936 1.533252 0.000000 6.656374 3.773058 4.274824 3.861808 1.439501 2.446945 2.550441 5.085620 6.181749 5.743537 0.000000 6.009859 2.514375 3.748886 4.352142 2.450489 1.427664 3.837649 3.094981 4.560498 4.840287 2.830531 0.000000 7.534482 4.275422 5.109591 5.006603 2.464391 2.816360 3.844983 5.315647 6.635759 6.499625 1.419214 2.429860 0.000000 7.235276 3.764794 4.879573 5.189542 2.831304 2.427667 4.339197 4.462170 5.919466 6.098520 2.465907 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.1926 1.9542 0.8851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4662 8.3490 -1.8828 -16.1926 1.9542 0.8851</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">170.9011 23.1388 2.4580 28.6806 78.3769 -7.5465 -18.4923 -2.6933 1.4253 -1.4340</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6621.5903 -1446.2079 -165.4772 -364.1207 60.0292 32.5964 18.4849 13.9562 4.5829 -1361.1551 -1093.5091 -291.0826 22.5182 10.7154 8.4190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.929723"
                                 y3="-1.637761"
                                 z3="0.193693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.130049"
                                 y3="0.550413"
                                 z3="-0.050157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.663064"
                                 y3="-0.705502"
                                 z3="0.136034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.799213"
                                 y3="-1.902406"
                                 z3="0.429177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.193624"
                                 y3="-0.329734"
                                 z3="-0.046856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.683895"
                                 y3="0.78756"
                                 z3="-0.004235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.401701"
                                 y3="-1.729849"
                                 z3="-0.218978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.210299"
                                 y3="1.604535"
                                 z3="-0.26625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.540735"
                                 y3="0.801236"
                                 z3="-0.231684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.134488"
                                 y3="-0.662611"
                                 z3="0.057656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.618337"
                                 y3="-0.109982"
                                 z3="-0.022948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.160648"
                                 y3="2.122904"
                                 z3="0.068248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.12725"
                                 y3="1.248011"
                                 z3="0.065411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.210663"
                                 y3="2.348023"
                                 z3="0.109372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.575737"
                                 y3="-1.182501"
                                 z3="-0.093824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.543533"
                                 y3="1.462621"
                                 z3="0.094679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.956879"
                                 y3="-0.957628"
                                 z3="-0.069243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.435043"
                                 y3="0.393913"
                                 z3="0.030649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.950268"
                                 y3="-2.102729"
                                 z3="-0.143144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.697337"
                                 y3="-2.012944"
                                 z3="1.529088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.284247"
                                 y3="-2.827551"
                                 z3="0.069682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.482794"
                                 y3="-1.931675"
                                 z3="-1.308994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.275304"
                                 y3="-2.499898"
                                 z3="0.188071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.176362"
                                 y3="2.375966"
                                 z3="0.527516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.064454"
                                 y3="2.136423"
                                 z3="-1.225667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.087515"
                                 y3="0.846355"
                                 z3="-1.190875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.23745"
                                 y3="1.153035"
                                 z3="0.55007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.858286"
                                 y3="2.966852"
                                 z3="0.097667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.608562"
                                 y3="3.367665"
                                 z3="0.170348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.219893"
                                 y3="-2.214813"
                                 z3="-0.172229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.917176"
                                 y3="2.491085"
                                 z3="0.166479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.516425"
                                 y3="0.576009"
                                 z3="0.054404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.599581"
                                 y3="-2.127496"
                                 z3="0.752614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.441861"
                                 y3="-3.078945"
                                 z3="-0.218143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.615921"
                                 y3="-1.999681"
                                 z3="-1.021134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,14,12,7,4,8,9,15,17,13,6,2,5,3,11,10,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35O1C3C3CC3C3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s2;s8;s1s3s9;s5;s6;s11;s12s13;s11;s13;s15;s16s17;s17;s4;s4;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.561705 0.000000 2.451566 1.376987 0.000000 3.150489 2.521018 1.504909 0.000000 5.293154 2.484779 2.887095 2.582887 0.000000 4.893712 1.466189 2.483147 2.944096 1.421339 0.000000 4.547720 2.866231 2.507804 1.550136 1.531130 2.542262 0.000000 3.698709 1.524733 2.407814 3.843620 3.921253 2.668112 4.359882 0.000000 2.506186 2.430488 2.435390 3.906707 4.871079 3.863565 4.851613 1.554523 0.000000 1.265631 2.345384 1.474134 2.669949 4.342152 3.743451 3.892200 2.469613 1.546481 0.000000 6.727416 3.806213 4.325542 3.885467 1.441759 2.471073 2.596719 5.129766 6.229611 5.779870 0.000000 6.074735 2.522952 3.777109 4.360996 2.480764 1.436030 3.870957 3.111425 4.584967 4.852897 2.856376 0.000000 7.625287 4.315622 5.173810 5.047234 2.498158 2.849456 3.917157 5.359715 6.689536 6.546747 1.452909 2.449474 0.000000 7.321061 3.797000 4.932595 5.218025 2.868651 2.457092 4.397337 4.498753 5.965522 6.134919 2.495094 1.390275 1.432512 0.000000 7.524749 5.014910 5.265491 4.464525 2.530588 3.809773 3.029916 6.424602 7.389072 6.732039 1.439422 4.294156 2.476668 3.790688 0.000000 9.023206 5.748273 6.574520 6.322993 3.801902 4.282130 5.084793 6.764959 8.117840 7.966806 2.488634 3.762663 1.432750 2.495282 2.822913 0.000000 8.916469 6.270985 6.627923 5.854368 3.815343 4.958497 4.428992 7.613931 8.679253 8.097738 2.487856 5.144183 2.868888 4.301272 1.399545 2.460759 0.000000 9.584003 6.567454 7.183519 6.655664 4.303406 5.134170 5.288362 7.746290 8.988844 8.634456 2.861925 4.910316 2.461016 3.771123 2.440818 1.393207 1.437109 0.000000 9.896660 7.561660 7.745516 6.776664 5.077248 6.333787 5.365479 8.964029 9.925724 9.200383 3.884231 6.634917 4.386386 5.818729 2.547087 3.840207 1.517741 2.555168 0.000000 3.517436 3.041718 2.140709 1.110136 2.982035 3.349772 2.194208 4.312591 4.370908 3.150907 4.125988 4.647655 5.234849 5.430478 4.645712 6.450101 5.969801 6.756062 6.855296 0.000000 2.903363 3.383604 2.156617 1.104712 3.520301 3.954190 2.198239 4.540243 4.283766 2.847894 4.756462 5.386713 6.005958 6.245201 5.133456 7.236659 6.516715 7.451726 7.273849 1.771417 0.000000 4.703151 3.234019 2.888803 2.180609 2.148662 3.022760 1.111506 4.585998 5.009619 4.100381 3.063859 4.294203 4.337248 4.816158 3.375280 5.450033 4.711311 5.602511 5.559373 3.088111 2.438970 0.000000 5.275947 3.891898 3.443337 2.172268 2.184370 3.429931 1.103178 5.403906 5.853880 4.779006 2.749539 4.644858 4.182293 4.937958 2.665894 5.137276 3.999850 5.069749 4.703481 2.434495 2.583152 1.771664 0.000000 4.392689 2.181999 3.148360 4.495628 4.359762 3.003029 5.011358 1.107394 2.217582 3.220516 5.428820 3.060963 5.441886 4.406996 6.792304 6.795479 7.896335 7.880920 9.303258 4.738479 5.299251 5.402207 5.983583 0.000000 4.442778 2.184117 3.176772 4.544390 4.252835 2.996396 4.801222 1.106642 2.224888 3.259828 5.331173 3.179071 5.423094 4.483719 6.641392 6.772210 7.759484 7.801098 9.131158 5.164777 5.189189 4.818852 5.886265 1.773007 0.000000 2.848291 3.183618 3.169686 4.581832 5.530135 4.561079 5.434911 2.225692 1.105011 2.178088 6.873651 5.242993 7.334331 6.603991 8.002825 8.747995 9.290505 9.611240 10.514367 5.202605 4.790083 5.379113 6.469832 2.990832 2.399637 0.000000 2.830238 3.221703 3.202038 4.601284 5.661404 4.601706 5.682158 2.231495 1.104679 2.180727 6.994668 5.191023 7.381242 6.572700 8.180173 8.798233 9.453790 9.716131 10.717750 4.849155 4.979683 5.964756 6.623098 2.396696 2.973584 1.774097 0.000000 6.147218 2.734669 4.092051 4.970405 3.463363 2.188632 4.729454 2.742319 4.284716 4.889592 3.951597 1.095360 3.445125 2.159546 5.389464 4.651745 6.214115 5.885902 7.713491 5.248937 5.967349 5.110309 5.583776 2.430513 2.703332 4.903389 4.761479 0.000000 8.234319 4.686443 5.902428 6.281208 3.964844 3.455833 5.493394 5.149823 6.675480 7.017012 3.483029 2.165632 2.184716 1.096226 4.659316 2.716437 4.927490 4.105083 6.417982 6.459574 7.317431 5.886020 6.017158 4.899647 5.030099 7.283363 7.205322 2.500255 0.000000 7.182193 5.155907 5.120188 4.075844 2.770380 4.180246 2.666484 6.639522 7.403120 6.545253 2.194190 4.953846 3.472205 4.681593 1.094733 3.917497 2.146681 3.428338 2.732829 4.275503 4.552060 2.945662 1.998129 7.119302 6.925844 7.987904 8.214383 6.033050 5.626291 0.000000 9.762978 6.354689 7.315645 7.214491 4.676256 4.909276 6.051245 7.195425 8.634256 8.647944 3.476506 4.095590 2.181578 2.710893 3.919496 1.096586 3.456988 2.164432 4.718715 7.325690 8.170368 6.410738 6.178479 7.103653 7.127905 9.253756 9.259844 4.799597 2.469435 5.014077 0.000000 10.679053 7.647231 8.279672 7.733146 5.400262 6.204204 6.357353 8.792974 10.063748 9.730072 3.958744 5.884066 3.455172 4.656462 3.429573 2.163332 2.190779 1.096863 2.745031 7.804853 8.510872 6.643640 6.078521 8.889782 8.815042 10.680231 10.780746 6.808446 4.803975 4.325178 2.497533 0.000000 10.555494 8.219660 8.406755 7.409280 5.752865 6.967958 6.092413 9.621856 10.600580 9.868178 4.530139 7.191279 4.891153 6.301319 3.279192 4.189170 2.177729 2.869649 1.106617 7.339008 7.944257 6.425251 5.367058 9.866560 9.856982 11.262102 11.324493 8.251387 6.816455 3.505031 4.950285 2.793448 0.000000 9.490690 7.509358 7.499242 6.383907 5.063103 6.424095 5.027938 8.971781 9.784836 8.914510 4.101844 6.951571 4.915320 6.324546 2.663526 4.640116 2.181138 3.481765 1.103223 6.471393 6.736956 5.172853 4.226169 9.399435 9.195648 10.351965 10.591925 8.046301 7.052467 2.384528 5.607892 3.819379 1.785480 0.000000 10.621553 8.212541 8.459050 7.556261 5.756669 6.963510 6.076845 9.563597 10.565322 9.900607 4.532992 7.179917 4.888651 6.291809 3.281830 4.186570 2.178162 2.868800 1.106607 7.745163 8.017974 6.105883 5.498598 9.942275 9.617593 11.076654 11.410695 8.236111 6.803452 3.507125 4.946022 2.793002 1.778422 1.785503 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9509625 0.2073394 0.1719947</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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 9564 LenP2D= 31427.</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= 222 RedAO= T EigKep= 2.49D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35.</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">-769.406441406104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.518634358497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112192952393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.624639848652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106005490156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.045062250132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.579577598521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.466710858249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.421648608117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.711737393433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245026535184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.722220377691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010482984258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723460194502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001239816811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723768871691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308677189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723775160825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006289134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723776708956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001548131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970569613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193860657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970941190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000371577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970880798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970968526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970972059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970972272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970972318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.723970972342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-769.723970972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.666174225746e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.411833431808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.564251636671e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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">1.59483004e+00 8.09435358e-01 -1.49356820e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052057986 -0.069201021 0.007922411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885622 0.010622112 -0.003682471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015163558 -0.010261620 -0.000603681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001540400 -0.012110652 0.004121705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016673088 -0.008820896 0.002662715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010598944 0.007404714 0.002316897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220784 -0.011656768 -0.003314450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002780926 0.007105545 -0.000745657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003898638 0.009720574 -0.001610505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050849661 0.060778860 -0.006247474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010537272 -0.011851456 -0.000541924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013186993 0.000744705 -0.001047181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007958842 0.017438970 0.000922131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014639300 0.002880794 0.000187478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013591482 0.000040570 -0.000490338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011270390 0.013072583 0.000535607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011624286 0.000571446 -0.000010086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007087276 -0.010497554 -0.000533933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006348777 -0.009196852 -0.000165510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056425 0.000151533 -0.001014107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322590 0.002279516 0.001949211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322700 -0.000370758 0.001080261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003871760 0.002322314 -0.002058950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000745836 0.001537971 0.000395085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001137323 0.001231829 -0.000383109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336986 -0.001447932 -0.001245446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644962 -0.001229168 0.001659073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002548920 0.003534014 0.000162064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001966210 0.004580905 0.000251248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883148 -0.002838445 -0.000823714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439156 0.004416892 0.000261271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005180599 0.000932482 0.000148561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003671578 0.000280476 0.003137294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003164064 -0.002764658 -0.000194046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003744677 0.000598975 -0.003000431</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069201021</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012922896</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">-769.734360814322</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734369573745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008759424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734367276598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002297147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734369838885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002562287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734369904780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734369911785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734369912295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734369912326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734369912353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-769.734369912</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">7.657532107077e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.384619204462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.551139245716e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.736228 -9.970758 -9.927528 -9.927266 -9.924172 -9.924114 -9.923044 -9.922867 -9.913255 -9.913184 -9.913075 -9.912188 -9.912176 -9.909183 -9.908831 -9.908126 -9.904003 -9.901897 -9.898987 -0.928219 -0.810888 -0.788444 -0.755515 -0.733187 -0.703802 -0.695884 -0.668571 -0.651267 -0.625732 -0.613878 -0.575413 -0.568438 -0.551399 -0.523872 -0.507350 -0.471307 -0.454842 -0.442544 -0.438073 -0.427057 -0.410607 -0.407577 -0.397319 -0.389051 -0.382962 -0.379741 -0.372601 -0.365494 -0.353403 -0.348683 -0.341251 -0.341195 -0.335157 -0.332284 -0.326895 -0.315017 -0.313264 -0.306672 -0.295491 -0.288919 -0.284117 -0.259302 -0.242256 -0.212016 -0.190486 -0.186611 -0.098420 -0.067213 -0.034209 -0.014111 0.018576 0.056769 0.078585 0.084990 0.087646 0.089821 0.099198 0.114505 0.118375 0.119450 0.123990 0.128146 0.138793 0.147862 0.149383 0.153697 0.158639 0.165123 0.165794 0.173210 0.179819 0.183781 0.189900 0.197790 0.203486 0.216292 0.219316 0.227587 0.234304 0.240499 0.242808 0.249193 0.258523 0.262756 0.265892 0.271123 0.273411 0.280791 0.283352 0.288458 0.300287 0.306472 0.311393 0.313672 0.321656 0.326283 0.334504 0.342625 0.349196 0.351162 0.357995 0.363614 0.370953 0.379019 0.380142 0.386657 0.392329 0.395209 0.405569 0.413406 0.414673 0.420212 0.423609 0.433173 0.438315 0.450510 0.457392 0.461328 0.478013 0.489635 0.497604 0.503937 0.521026 0.525770 0.527992 0.538081 0.542209 0.557428 0.563345 0.569501 0.589993 0.606249 0.608679 0.620504 0.646073 0.657851 0.678473 0.683338 0.712585 0.733037 0.757134 0.771954 0.784078 0.804391 0.827237 0.849838 0.873588 0.881525 0.890396 0.908148 0.928870 0.945085 0.953171 0.963165 0.974055 0.982079 0.991493 1.010768 1.036130 1.045617 1.059221 1.064064 1.070596 1.094445 1.125444 1.126688 1.138301 1.157042 1.173874 1.182688 1.209561 1.222146 1.249174 1.263300 1.264709 1.282371 1.312524 1.366978 1.420256 1.437634 1.462621 1.489325 1.698457 22.280362 22.458918 22.502912 22.565149 22.571569 22.585571 22.598907 22.614452 22.632419 22.658758 22.679729 22.686952 22.702409 22.721862 22.770633 22.777851 22.791569 22.827745 41.567855</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.117287 15.955612 15.952484 15.953865 15.953128 15.955779 15.953212 15.952853 15.953709 15.953632 15.956843 15.954659 15.953802 15.956775 15.953226 15.951840 15.956786 15.956015 15.955893 2.630294 1.464958 1.488402 1.502892 1.438341 1.544381 1.545241 1.590266 1.560374 1.502888 1.593775 1.425692 1.486704 1.485524 1.404090 1.525152 1.239716 1.289825 1.380815 1.340775 0.957284 1.145941 1.324191 1.272421 1.293858 1.223310 1.040593 1.434777 1.324068 1.127348 1.287662 1.214546 1.236556 1.168561 1.788489 1.532128 1.439166 1.413152 1.243836 1.571338 1.284792 1.501864 1.170336 1.221925 1.280530 1.339196 2.301234 1.574002 1.482720 1.592740 1.480694 1.654394 1.572599 1.181207 1.201389 1.053325 1.034027 1.177876 1.213403 1.343786 1.342955 1.285729 1.167320 1.245230 1.227921 1.224925 1.360925 1.140909 1.274050 1.346284 1.043454 1.261154 0.983613 1.247898 1.234913 1.215642 1.435046 1.644422 1.310503 1.361312 1.415623 1.640468 1.527955 1.333368 1.381381 1.608539 1.396091 1.484682 1.368897 1.484913 1.570447 1.495326 1.420622 1.620820 1.699567 1.467935 1.738927 2.084923 1.710663 1.827696 1.674962 1.691984 1.856242 2.059572 1.602043 1.901184 2.019509 1.970339 1.927450 1.962754 1.929151 2.069873 1.662371 2.197776 2.206622 2.019775 1.723689 2.026402 1.647864 2.232844 1.876013 1.872756 2.264859 2.158137 2.270816 1.872073 1.945651 2.111153 2.428799 1.990335 2.399229 2.815552 2.692870 2.293238 1.727847 2.227553 3.321595 2.748002 2.581360 2.429923 2.069070 2.103487 2.287598 2.211070 2.471528 2.370042 2.482014 2.603163 2.677785 2.675604 2.665260 3.006109 3.052358 2.963647 3.010044 2.989665 2.844444 2.850623 2.885509 2.920522 2.816684 2.688150 2.619186 2.661935 2.771106 2.868915 2.873626 2.769817 2.755783 2.770588 2.712184 2.957299 2.927502 2.952507 3.048747 2.797167 2.628149 3.134494 2.756214 2.864619 2.848543 2.836641 2.849131 5.181758 57.412980 57.412569 57.410333 57.412271 57.410476 57.406854 57.409418 57.407653 57.392302 57.413570 57.379575 57.383695 57.396635 57.402416 57.398821 57.394099 57.392475 57.389710 105.843507</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.657532107077D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2480.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T13:39:47.000+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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.163729 0.147111 0.095632 -0.546073 0.192083 0.219603 -0.568923 -0.532987 -0.537104 -0.023726 0.194981 -0.432274 0.439878 -0.507814 -0.600958 -0.447737 0.473099 -0.377482 -0.831922 0.230284 0.249463 0.238015 0.219674 0.235952 0.241618 0.247632 0.245584 0.244308 0.243040 0.234915 0.244997 0.239588 0.232102 0.229406 0.231762</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="61">-9.92411 -9.92304 -9.92287 -9.91325 -9.91318 -9.91308 -9.91219 -9.91218 -9.90918 -9.90883 -9.90813 -9.90400 -9.90190 -9.89899 -0.92822 -0.81089 -0.78844 -0.75552 -0.73319 -0.70380 -0.69588 -0.66857 -0.65127 -0.62573 -0.61388 -0.57541 -0.56844 -0.55140 -0.52387 -0.50735 -0.47131 -0.45484 -0.44254 -0.43807 -0.42706 -0.41061 -0.40758 -0.39732 -0.38905 -0.38296 -0.37974 -0.37260 -0.36549 -0.35340 -0.34868 -0.34125 -0.34119 -0.33516 -0.33228 -0.32690 -0.31502 -0.31326 -0.30667 -0.29549 -0.28892 -0.28412 -0.25930 -0.24226 -0.21202 -0.19049 -0.18661</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">17  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">18  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">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13253 0.85916 0.97644 0.85831 1.22704 1.15545 0.98416 0.34836 0.31175 0.35949 1.17443 0.81362 0.75558 0.47387 0.91342 0.92250 0.72853 -0.06997 -0.03728 0.19955 1.17437 0.81375 0.75170 0.44215 0.90666 0.91291 0.77345 -0.04332 -0.08194 0.21773 1.17422 0.81420 0.71954 0.66272 0.86277 0.90617 0.91793 0.11522 0.17657 0.19032 1.17440 0.81368 0.75138 0.45851 0.91579 0.90406 0.74768 -0.09877 -0.05172 0.19815 1.17431 0.81375 0.74719 0.49833 0.90938 0.92166 0.78876 -0.10235 -0.18839 0.21858 1.17423 0.81418 0.71847 0.67295 0.88421 0.87995 0.91608 0.14593 0.14796 0.21128 1.17424 0.81420 0.72094 0.65619 0.85177 0.90278 0.92709 0.08591 0.16201 0.23562 1.17426 0.81417 0.72327 0.65021 0.89048 0.85848 0.92956 0.12782 0.11180 0.24612 1.17465 0.81376 0.78831 0.36625 0.90062 0.87441 0.68561 0.14267 0.09311 0.18127 1.17434 0.81372 0.74821 0.49720 0.91908 0.91192 0.77759 -0.07153 -0.20255 0.22331 1.17435 0.81396 0.74789 0.57486 0.93803 0.92188 0.76030 0.11536 0.12965 0.25372 1.17435 0.81380 0.75493 0.45329 0.92433 0.91417 0.76828 -0.11359 -0.34095 0.20448 1.17436 0.81396 0.74837 0.58031 0.92889 0.92929 0.76141 0.17412 0.14483 0.24936 1.17435 0.81388 0.74730 0.58231 0.91952 0.93055 0.77115 0.16514 0.23823 0.25525 1.17437 0.81396 0.75194 0.55824 0.91595 0.94266 0.75646 0.07972 0.20318 0.25118 1.17442 0.81397 0.75682 0.39645 0.91930 0.90179 0.74952 -0.18344 -0.18940 0.20816 1.17439 0.81402 0.75034 0.57053 0.93946 0.91259 0.75926 0.19146 0.01485 0.24569 1.17419 0.81431 0.72306 0.73483 0.91122 0.89669 0.92455 0.20936 0.20166 0.22677 0.50847 0.26259 0.50926 0.23629 0.50825 0.25584 0.51588 0.26040 0.51038 0.25278 0.51036 0.24795 0.50782 0.24322 0.50790 0.24597 0.51747 0.24349 0.51580 0.24412 0.51829 0.24963 0.51613 0.24210 0.51568 0.25055 0.50742 0.26126 0.51147 0.26159 0.50744 0.26153</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.212693 0.125744 0.132525 -0.539649 0.186842 0.218767 -0.565221 -0.530746 -0.526155 -0.020656 0.208718 -0.430007 0.446895 -0.504902 -0.597689 -0.447657 0.452419 -0.372561 -0.816653 0.228947 0.254451 0.235917 0.223715 0.236847 0.241698 0.248962 0.246132 0.239032 0.240083 0.232075 0.241767 0.233771 0.231318 0.226938 0.231026</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">1.76654360e+00 9.18571103e-01 -1.94692096e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.4901 2.3348 -0.4949</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.3918 -102.8089 -113.7317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.6915 2.3414 1.0731</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.4143 9.1686 -1.7542 -17.6915 2.3414 1.0731</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">190.7060 25.1657 -0.1708 31.7326 85.0074 -11.1041 -18.3243 -2.1627 0.7840 -0.9849</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6808.0098 -1463.3971 -172.8332 -410.9196 69.1481 27.7628 18.4052 12.8548 1.7975 -1392.8599 -1122.9794 -297.9587 27.1204 10.6111 7.2410</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">-769.7343699</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.024E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.979E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.5123715,6.8165985,-1.304227,-13.1531611,1.7408075,0.7978242</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.7665436 0.9185711 -0.1946921</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.92972262"
                        y3="-1.63776119"
                        z3="0.19369334">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004445 -0.000020420 0.000015703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038099 -0.000018718 -0.000016310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000055699 0.000045368 -0.000001586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022301 -0.000028589 0.000037622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000034959 -0.000022316 0.000013733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026429 0.000023187 0.000006885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008273 -0.000007868 -0.000025399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025276 -0.000022101 -0.000028904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002834 0.000111716 0.000038165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009578 -0.000052735 -0.000020257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000027895 -0.000001467 0.000001605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000033524 -0.000016454 -0.000000840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012600 0.000015755 0.000003015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000030739 0.000002214 -0.000001620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001466 0.000008871 -0.000007884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016916 -0.000004072 0.000001110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007743 -0.000010721 -0.000000629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007677 0.000022264 0.000001320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017562 -0.000015578 -0.000001798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003686 -0.000001019 -0.000008697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001536 0.000004942 -0.000009052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002503 0.000001219 0.000004540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003011 0.000007952 0.000002007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001385 -0.000008467 0.000013390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000351 0.000001679 0.000010044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010900 -0.000024764 -0.000010313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003515 -0.000011056 -0.000004136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003777 -0.000000821 0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000621 0.000000446 -0.000000139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006356 -0.000003221 -0.000004185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003934 0.000004157 -0.000000754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005612 -0.000002198 -0.000001748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001973 0.000009475 0.000000034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006052 0.000004890 -0.000000783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002293 0.000008449 -0.000004676</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.13004902"
                        y3="0.55041264"
                        z3="-0.05015669"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.66306407"
                        y3="-0.70550166"
                        z3="0.13603407"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.79921312"
                        y3="-1.90240621"
                        z3="0.42917745"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.19362442"
                        y3="-0.32973428"
                        z3="-0.04685595"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.68389464"
                        y3="0.78756038"
                        z3="-0.00423514"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.40170139"
                        y3="-1.72984883"
                        z3="-0.21897778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.21029929"
                        y3="1.60453469"
                        z3="-0.26625012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.54073454"
                        y3="0.80123643"
                        z3="-0.23168436"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.13448789"
                        y3="-0.66261115"
                        z3="0.05765563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.61833721"
                        y3="-0.10998211"
                        z3="-0.02294797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.16064828"
                        y3="2.1229036"
                        z3="0.06824844"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12725022"
                        y3="1.24801102"
                        z3="0.06541066"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2106635"
                        y3="2.34802294"
                        z3="0.10937217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.57573695"
                        y3="-1.1825012"
                        z3="-0.09382372"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.54353334"
                        y3="1.46262129"
                        z3="0.09467927"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9568795"
                        y3="-0.95762848"
                        z3="-0.06924299"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.4350431"
                        y3="0.39391303"
                        z3="0.03064916"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.95026829"
                        y3="-2.10272903"
                        z3="-0.14314385"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6973372"
                        y3="-2.01294362"
                        z3="1.52908847"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.28424745"
                        y3="-2.82755083"
                        z3="0.0696817"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.48279408"
                        y3="-1.9316749"
                        z3="-1.30899397"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.27530404"
                        y3="-2.49989784"
                        z3="0.18807137"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.17636194"
                        y3="2.37596567"
                        z3="0.52751616"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.06445445"
                        y3="2.13642271"
                        z3="-1.22566665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08751453"
                        y3="0.8463555"
                        z3="-1.19087477"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.23745048"
                        y3="1.15303513"
                        z3="0.55006989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.85828602"
                        y3="2.96685244"
                        z3="0.09766742"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.6085624"
                        y3="3.36766505"
                        z3="0.17034769"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.21989342"
                        y3="-2.214813"
                        z3="-0.17222891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.91717645"
                        y3="2.49108456"
                        z3="0.16647877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.51642469"
                        y3="0.57600897"
                        z3="0.05440354"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.59958059"
                        y3="-2.12749582"
                        z3="0.75261386"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.44186102"
                        y3="-3.07894494"
                        z3="-0.21814306"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.61592089"
                        y3="-1.99968094"
                        z3="-1.02113413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,14,12,7,4,8,9,15,17,13,6,2,5,3,11,10,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35O1C3C3CC3C3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s2;s8;s1s3s9;s5;s6;s11;s12s13;s11;s13;s15;s16s17;s17;s4;s4;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185608</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H16O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.92972"
                        y3="-1.63776"
                        z3="0.19369"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.13005"
                        y3="0.55041"
                        z3="-0.05016"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.66306"
                        y3="-0.7055"
                        z3="0.13603"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.79921"
                        y3="-1.90241"
                        z3="0.42918"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.19362"
                        y3="-0.32973"
                        z3="-0.04686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6839"
                        y3="0.78756"
                        z3="-0.00424"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4017"
                        y3="-1.72985"
                        z3="-0.21898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.2103"
                        y3="1.60454"
                        z3="-0.26625"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.54073"
                        y3="0.80124"
                        z3="-0.23168"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.13449"
                        y3="-0.66261"
                        z3="0.05766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.61834"
                        y3="-0.10998"
                        z3="-0.02295"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.16065"
                        y3="2.1229"
                        z3="0.06825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12725"
                        y3="1.24801"
                        z3="0.06541"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.21066"
                        y3="2.34802"
                        z3="0.10937"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.57574"
                        y3="-1.1825"
                        z3="-0.09382"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.54353"
                        y3="1.46262"
                        z3="0.09468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.95688"
                        y3="-0.95763"
                        z3="-0.06924"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.43504"
                        y3="0.39391"
                        z3="0.03065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.95027"
                        y3="-2.10273"
                        z3="-0.14314"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69734"
                        y3="-2.01294"
                        z3="1.52909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.28425"
                        y3="-2.82755"
                        z3="0.06968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.48279"
                        y3="-1.93168"
                        z3="-1.30899"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2753"
                        y3="-2.4999"
                        z3="0.18807"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.17636"
                        y3="2.37597"
                        z3="0.52752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.06445"
                        y3="2.13642"
                        z3="-1.22567"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08751"
                        y3="0.84636"
                        z3="-1.19088"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.23745"
                        y3="1.15304"
                        z3="0.55007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.85829"
                        y3="2.96685"
                        z3="0.09767"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.60856"
                        y3="3.36767"
                        z3="0.17035"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.21989"
                        y3="-2.21481"
                        z3="-0.17223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.91718"
                        y3="2.49108"
                        z3="0.16648"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.51642"
                        y3="0.57601"
                        z3="0.0544"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.59958"
                        y3="-2.1275"
                        z3="0.75261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.44186"
                        y3="-3.07895"
                        z3="-0.21814"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.61592"
                        y3="-1.99968"
                        z3="-1.02113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 18 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,14,12,7,4,8,9,15,17,13,6,2,5,3,11,10,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35O1C3C3CC3C3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s2;s8;s1s3s9;s5;s6;s11;s12s13;s11;s13;s15;s16s17;s17;s4;s4;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25484.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=000185608-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185608</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000027 0.012638 0.002998</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.632470e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1297.9923892141</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.929723"
                                 y3="-1.637761"
                                 z3="0.193693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.130049"
                                 y3="0.550413"
                                 z3="-0.050157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.663064"
                                 y3="-0.705502"
                                 z3="0.136034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.799213"
                                 y3="-1.902406"
                                 z3="0.429177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.193624"
                                 y3="-0.329734"
                                 z3="-0.046856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.683895"
                                 y3="0.78756"
                                 z3="-0.004235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.401701"
                                 y3="-1.729849"
                                 z3="-0.218978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.210299"
                                 y3="1.604535"
                                 z3="-0.26625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.540735"
                                 y3="0.801236"
                                 z3="-0.231684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.134488"
                                 y3="-0.662611"
                                 z3="0.057656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.618337"
                                 y3="-0.109982"
                                 z3="-0.022948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.160648"
                                 y3="2.122904"
                                 z3="0.068248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.12725"
                                 y3="1.248011"
                                 z3="0.065411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.210663"
                                 y3="2.348023"
                                 z3="0.109372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.575737"
                                 y3="-1.182501"
                                 z3="-0.093824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.543533"
                                 y3="1.462621"
                                 z3="0.094679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.956879"
                                 y3="-0.957628"
                                 z3="-0.069243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.435043"
                                 y3="0.393913"
                                 z3="0.030649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.950268"
                                 y3="-2.102729"
                                 z3="-0.143144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.697337"
                                 y3="-2.012944"
                                 z3="1.529088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.284247"
                                 y3="-2.827551"
                                 z3="0.069682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.482794"
                                 y3="-1.931675"
                                 z3="-1.308994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.275304"
                                 y3="-2.499898"
                                 z3="0.188071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.176362"
                                 y3="2.375966"
                                 z3="0.527516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.064454"
                                 y3="2.136423"
                                 z3="-1.225667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.087515"
                                 y3="0.846355"
                                 z3="-1.190875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.23745"
                                 y3="1.153035"
                                 z3="0.55007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.858286"
                                 y3="2.966852"
                                 z3="0.097667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.608562"
                                 y3="3.367665"
                                 z3="0.170348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.219893"
                                 y3="-2.214813"
                                 z3="-0.172229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.917176"
                                 y3="2.491085"
                                 z3="0.166479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.516425"
                                 y3="0.576009"
                                 z3="0.054404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.599581"
                                 y3="-2.127496"
                                 z3="0.752614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.441861"
                                 y3="-3.078945"
                                 z3="-0.218143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.615921"
                                 y3="-1.999681"
                                 z3="-1.021134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,14,12,7,4,8,9,15,17,13,6,2,5,3,11,10,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35O1C3C3CC3C3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s2;s8;s1s3s9;s5;s6;s11;s12s13;s11;s13;s15;s16s17;s17;s4;s4;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.561705 0.000000 2.451566 1.376987 0.000000 3.150489 2.521019 1.504909 0.000000 5.293154 2.484779 2.887095 2.582887 0.000000 4.893712 1.466189 2.483147 2.944095 1.421338 0.000000 4.547720 2.866231 2.507804 1.550136 1.531130 2.542262 0.000000 3.698709 1.524733 2.407814 3.843620 3.921253 2.668111 4.359882 0.000000 2.506185 2.430488 2.435390 3.906707 4.871079 3.863565 4.851614 1.554524 0.000000 1.265631 2.345384 1.474134 2.669949 4.342152 3.743450 3.892200 2.469614 1.546481 0.000000 6.727416 3.806213 4.325542 3.885466 1.441759 2.471073 2.596719 5.129765 6.229611 5.779869 0.000000 6.074736 2.522952 3.777110 4.360996 2.480764 1.436031 3.870957 3.111425 4.584968 4.852897 2.856376 0.000000 7.625287 4.315622 5.173810 5.047233 2.498158 2.849456 3.917157 5.359714 6.689536 6.546747 1.452909 2.449474 0.000000 7.321060 3.797000 4.932594 5.218024 2.868651 2.457092 4.397337 4.498752 5.965522 6.134919 2.495094 1.390275 1.432512 0.000000 7.524750 5.014910 5.265491 4.464525 2.530589 3.809773 3.029916 6.424602 7.389072 6.732039 1.439422 4.294156 2.476668 3.790688 0.000000 9.023206 5.748272 6.574520 6.322992 3.801902 4.282130 5.084793 6.764958 8.117840 7.966805 2.488633 3.762663 1.432750 2.495283 2.822912 0.000000 8.916469 6.270984 6.627922 5.854368 3.815343 4.958497 4.428991 7.613930 8.679253 8.097738 2.487856 5.144182 2.868888 4.301271 1.399545 2.460758 0.000000 9.584004 6.567454 7.183519 6.655663 4.303406 5.134170 5.288362 7.746290 8.988844 8.634456 2.861925 4.910316 2.461016 3.771123 2.440818 1.393207 1.437109 0.000000 9.896660 7.561660 7.745515 6.776664 5.077248 6.333787 5.365479 8.964029 9.925724 9.200383 3.884231 6.634917 4.386386 5.818729 2.547086 3.840206 1.517742 2.555168 0.000000 3.517437 3.041719 2.140708 1.110136 2.982034 3.349771 2.194208 4.312592 4.370908 3.150907 4.125988 4.647656 5.234849 5.430478 4.645712 6.450101 5.969800 6.756061 6.855295 0.000000 2.903364 3.383604 2.156617 1.104712 3.520300 3.954190 2.198239 4.540243 4.283766 2.847894 4.756461 5.386713 6.005958 6.245201 5.133456 7.236658 6.516714 7.451725 7.273848 1.771416 0.000000 4.703151 3.234019 2.888803 2.180609 2.148662 3.022760 1.111506 4.585998 5.009619 4.100381 3.063859 4.294204 4.337248 4.816158 3.375279 5.450032 4.711310 5.602510 5.559373 3.088111 2.438970 0.000000 5.275947 3.891898 3.443337 2.172268 2.184370 3.429931 1.103177 5.403907 5.853880 4.779006 2.749539 4.644858 4.182293 4.937958 2.665894 5.137276 3.999850 5.069749 4.703481 2.434494 2.583152 1.771664 0.000000 4.392689 2.181999 3.148361 4.495629 4.359762 3.003029 5.011358 1.107394 2.217583 3.220516 5.428820 3.060964 5.441886 4.406996 6.792304 6.795479 7.896334 7.880920 9.303258 4.738480 5.299252 5.402208 5.983583 0.000000 4.442778 2.184116 3.176772 4.544390 4.252834 2.996396 4.801222 1.106642 2.224889 3.259829 5.331172 3.179070 5.423094 4.483718 6.641391 6.772209 7.759484 7.801098 9.131157 5.164778 5.189190 4.818852 5.886265 1.773007 0.000000 2.848291 3.183618 3.169686 4.581832 5.530135 4.561079 5.434912 2.225693 1.105012 2.178088 6.873652 5.242994 7.334331 6.603991 8.002825 8.747995 9.290505 9.611240 10.514368 5.202605 4.790084 5.379113 6.469832 2.990833 2.399638 0.000000 2.830237 3.221702 3.202038 4.601283 5.661403 4.601705 5.682158 2.231495 1.104678 2.180726 6.994668 5.191023 7.381241 6.572699 8.180172 8.798232 9.453789 9.716130 10.717749 4.849154 4.979683 5.964756 6.623097 2.396696 2.973585 1.774098 0.000000 6.147217 2.734668 4.092051 4.970404 3.463363 2.188632 4.729454 2.742318 4.284716 4.889591 3.951597 1.095360 3.445124 2.159545 5.389463 4.651745 6.214114 5.885902 7.713491 5.248937 5.967349 5.110309 5.583776 2.430513 2.703332 4.903389 4.761479 0.000000 8.234319 4.686443 5.902428 6.281208 3.964844 3.455833 5.493394 5.149822 6.675481 7.017011 3.483029 2.165631 2.184716 1.096226 4.659316 2.716437 4.927490 4.105084 6.417982 6.459574 7.317431 5.886020 6.017158 4.899646 5.030099 7.283363 7.205321 2.500255 0.000000 7.182193 5.155906 5.120187 4.075844 2.770380 4.180245 2.666483 6.639521 7.403119 6.545253 2.194190 4.953846 3.472205 4.681593 1.094733 3.917497 2.146681 3.428338 2.732829 4.275502 4.552060 2.945661 1.998128 7.119302 6.925844 7.987903 8.214383 6.033049 5.626291 0.000000 9.762978 6.354689 7.315644 7.214491 4.676256 4.909276 6.051244 7.195424 8.634256 8.647944 3.476506 4.095590 2.181578 2.710893 3.919496 1.096587 3.456987 2.164432 4.718715 7.325690 8.170368 6.410738 6.178480 7.103653 7.127904 9.253756 9.259843 4.799597 2.469434 5.014077 0.000000 10.679054 7.647232 8.279672 7.733147 5.400262 6.204205 6.357353 8.792974 10.063749 9.730073 3.958744 5.884066 3.455172 4.656462 3.429574 2.163332 2.190779 1.096864 2.745031 7.804853 8.510872 6.643641 6.078521 8.889782 8.815042 10.680232 10.780745 6.808446 4.803975 4.325179 2.497534 0.000000 10.555495 8.219660 8.406756 7.409280 5.752866 6.967958 6.092413 9.621857 10.600581 9.868179 4.530139 7.191279 4.891153 6.301320 3.279193 4.189171 2.177730 2.869649 1.106618 7.339009 7.944257 6.425252 5.367059 9.866560 9.856982 11.262103 11.324493 8.251387 6.816455 3.505032 4.950286 2.793448 0.000000 9.490691 7.509358 7.499242 6.383907 5.063104 6.424095 5.027937 8.971781 9.784836 8.914510 4.101845 6.951571 4.915320 6.324546 2.663527 4.640116 2.181138 3.481765 1.103223 6.471393 6.736956 5.172853 4.226169 9.399435 9.195647 10.351966 10.591925 8.046301 7.052467 2.384528 5.607893 3.819379 1.785480 0.000000 10.621553 8.212541 8.459050 7.556261 5.756670 6.963510 6.076844 9.563597 10.565322 9.900607 4.532992 7.179917 4.888651 6.291810 3.281830 4.186570 2.178162 2.868800 1.106607 7.745163 8.017974 6.105883 5.498598 9.942276 9.617593 11.076655 11.410695 8.236111 6.803452 3.507125 4.946022 2.793002 1.778422 1.785503 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.879072"
                                 y3="-1.68373"
                                 z3="-0.158878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.119188"
                                 y3="0.558086"
                                 z3="0.048603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.62973"
                                 y3="-0.709459"
                                 z3="-0.12102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.745144"
                                 y3="-1.893627"
                                 z3="-0.40387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.220242"
                                 y3="-0.279282"
                                 z3="0.04608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.677823"
                                 y3="0.821166"
                                 z3="-0.00584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.348586"
                                 y3="-1.687997"
                                 z3="0.236649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.217804"
                                 y3="1.594647"
                                 z3="0.256916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.53337"
                                 y3="0.76674"
                                 z3="0.236912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.101385"
                                 y3="-0.692655"
                                 z3="-0.037235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.640574"
                                 y3="-0.033732"
                                 z3="0.013935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.179491"
                                 y3="2.164954"
                                 z3="-0.095745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.124098"
                                 y3="1.332254"
                                 z3="-0.092047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.187284"
                                 y3="2.414692"
                                 z3="-0.144953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.61779"
                                 y3="-1.087624"
                                 z3="0.093274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.536075"
                                 y3="1.572446"
                                 z3="-0.12946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.994462"
                                 y3="-0.837761"
                                 z3="0.060571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.447317"
                                 y3="0.521077"
                                 z3="-0.056745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.009006"
                                 y3="-1.963523"
                                 z3="0.143624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.645435"
                                 y3="-2.014974"
                                 z3="-1.502839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.211719"
                                 y3="-2.823297"
                                 z3="-0.031836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.421811"
                                 y3="-1.878674"
                                 z3="1.329226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.340908"
                                 y3="-2.450152"
                                 z3="-0.164248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.201071"
                                 y3="2.357351"
                                 z3="-0.545782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.078115"
                                 y3="2.140165"
                                 z3="1.209572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.077237"
                                 y3="0.8129"
                                 z3="1.197708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.239401"
                                 y3="1.096652"
                                 z3="-0.546027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.892632"
                                 y3="2.995571"
                                 z3="-0.132049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.566138"
                                 y3="3.440686"
                                 z3="-0.219224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.281283"
                                 y3="-2.125314"
                                 z3="0.18495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.890473"
                                 y3="2.606691"
                                 z3="-0.214558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.525071"
                                 y3="0.722686"
                                 z3="-0.086928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.655255"
                                 y3="-1.986723"
                                 z3="-0.75439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.518919"
                                 y3="-2.947967"
                                 z3="0.231862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.675985"
                                 y3="-1.838153"
                                 z3="1.017695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,14,12,7,4,8,9,15,17,13,6,2,5,3,11,10,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:35O1C3C3CC3C3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s3;;s2s5;s4s5;s2;s8;s1s3s9;s5;s6;s11;s12s13;s11;s13;s15;s16s17;s17;s4;s4;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9509625 0.2073394 0.1719947</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= 10731 NPrTT= 55062 LenC2= 9564 LenP2D= 31427.</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= 222 RedAO= T EigKep= 2.49D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 216 216 217 217 217 MxSgAt= 35 MxSgA2= 35.</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">-769.431214116561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.532812152170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101598035609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.578934999261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046122847091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.235028625525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.343906373736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.486886585041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.251857959515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.715962460056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229075875015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.730252998143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014290538087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.733614339564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003361341421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734229534228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000615194664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734245143067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015608839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734248710235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003567168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374238813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125528578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374448225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374413521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374523775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374532907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374533175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374533319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.734374533362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-769.734374533</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.657531506805e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.384619062094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.551139147666e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523520 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=311922939.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.19D+03 2.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.37D+02 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.62D-01 6.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.62D-04 1.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.88D-08 2.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.60D-12 2.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.66D-15 5.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 108 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 219.65 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">355.287 -5.791 207.083 -0.230 -0.627 96.586</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">695.877 -54.216 463.208 -6.709 -1.309 161.719</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">PT2800.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T13:51:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.73623 -9.97076 -9.92753 -9.92727 -9.92418 -9.92412 -9.92305 -9.92287 -9.91326 -9.91319 -9.91307 -9.91219 -9.91218 -9.90918 -9.90883 -9.90813 -9.90400 -9.90189 -9.89899 -0.92822 -0.81089 -0.78844 -0.75552 -0.73319 -0.70380 -0.69588 -0.66857 -0.65127 -0.62573 -0.61388 -0.57541 -0.56844 -0.55140 -0.52387 -0.50735 -0.47131 -0.45484 -0.44255 -0.43807 -0.42706 -0.41061 -0.40758 -0.39732 -0.38905 -0.38296 -0.37974 -0.37260 -0.36549 -0.35340 -0.34868 -0.34125 -0.34120 -0.33516 -0.33228 -0.32689 -0.31502 -0.31326 -0.30667 -0.29549 -0.28892 -0.28412 -0.25930 -0.24226 -0.21202 -0.19049 -0.18661</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.09842 -0.06721 -0.03421 -0.01411 0.01858 0.05677 0.07858 0.08499 0.08765 0.08982 0.09920 0.11450 0.11838 0.11945 0.12399 0.12814 0.13879 0.14786 0.14938 0.15370 0.15864 0.16512 0.16579 0.17321 0.17982 0.18378 0.18990 0.19779 0.20348 0.21629 0.21931 0.22758 0.23430 0.24050 0.24280 0.24919 0.25852 0.26275 0.26589 0.27112 0.27341 0.28079 0.28336 0.28846 0.30028 0.30647 0.31139 0.31367 0.32165 0.32628 0.33450 0.34262 0.34919 0.35117 0.35799 0.36361 0.37095 0.37902 0.38014 0.38665 0.39233 0.39520 0.40556 0.41340 0.41467 0.42021 0.42361 0.43317 0.43831 0.45051 0.45739 0.46132 0.47801 0.48963 0.49760 0.50394 0.52103 0.52577 0.52799 0.53808 0.54221 0.55743 0.56334 0.56950 0.58999 0.60625 0.60868 0.62050 0.64607 0.65785 0.67848 0.68333 0.71259 0.73304 0.75713 0.77195 0.78408 0.80439 0.82724 0.84984 0.87358 0.88153 0.89039 0.90815 0.92887 0.94509 0.95317 0.96317 0.97406 0.98208 0.99149 1.01077 1.03613 1.04562 1.05922 1.06406 1.07060 1.09445 1.12544 1.12669 1.13830 1.15704 1.17387 1.18268 1.20955 1.22214 1.24918 1.26330 1.26470 1.28237 1.31252 1.36697 1.42026 1.43763 1.46262 1.48933 1.69846 22.28036 22.45892 22.50291 22.56515 22.57157 22.58557 22.59891 22.61445 22.63242 22.65876 22.67973 22.68695 22.70241 22.72186 22.77063 22.77785 22.79157 22.82774 41.56785</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.212696 0.125756 0.132517 -0.539600 0.186779 0.218784 -0.565201 -0.530738 -0.526128 -0.020647 0.208679 -0.430000 0.446881 -0.504908 -0.597672 -0.447662 0.452450 -0.372565 -0.816658 0.228936 0.254446 0.235913 0.223713 0.236847 0.241700 0.248952 0.246122 0.239039 0.240080 0.232069 0.241766 0.233768 0.231316 0.226938 0.231022</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.212696 0.125756 0.132517 -0.056218 0.186779 0.218784 -0.105575 -0.052191 -0.031054 -0.020647 0.208679 -0.190962 0.446881 -0.264827 -0.365603 -0.205897 0.452450 -0.138796 -0.127382</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">-1.75016437e+00 9.53025728e-01 1.77038814e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                  <bond atomRefs2="a15 a30" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H16O/c1-11-2-3-12-4-5-13-14-8-9-18(19)16(14)7-6-15(13)17(12)10-11/h2-5,10H,6-9H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
