<?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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019350</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.2684"
                        y3="-0.0192"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.1669"
                        y3="-0.1347"
                        z3="0.0001"/>
                  <atom elementType="C" id="a3" x3="0.8594" y3="1.2713" z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9561"
                        y3="1.0451"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1549"
                        y3="-1.1251"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8660"
                        y3="-1.3679"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5433"
                        y3="-0.9656"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.0945"
                        y3="0.3063"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a9" x3="2.2571" y3="1.4176" z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0488"
                        y3="2.4094"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3377"
                        y3="2.2980"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3594"
                        y3="0.9666"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2619"
                        y3="-1.4318"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2594"
                        y3="-2.7359"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0087"
                        y3="-0.2640"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4160"
                        y3="-2.1785"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.5737"
                        y3="0.5085"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8579"
                        y3="-2.1531"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6929"
                        y3="2.4159"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4885"
                        y3="3.4052"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9311"
                        y3="3.2105"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9641"
                        y3="1.8718"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7980"
                        y3="-2.3776"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.6944"
                        y3="-2.9195"
                        z3="0.9188"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.0206"
                        y3="-3.5281"
                        z3="-0.0013"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6939"
                        y3="-2.9183"
                        z3="-0.9199"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.0937"
                        y3="-0.3077"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.0486"
                        y3="-2.1970"
                        z3="0.8939"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8346"
                        y3="-3.1071"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.0487"
                        y3="-2.1972"
                        z3="-0.8931"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.8389"
                        y3="1.5716"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0245"
                        y3="0.0642"
                        z3="0.8925"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0235"
                        y3="0.0648"
                        z3="-0.8949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 17 H 16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.18189999999993</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/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/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-23496.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=000019350.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019350</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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="33">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="33">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="33">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 5 4 6 9 10 11 12 7 18 13 14 8 16 9 17 19 11 20 21 15 22 15 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4399 1.4194 1.4174 1.4194 1.4176 1.4053 1.3973 1.3972 1.4055 1.3975 1.07 1.3974 1.4965 1.3862 1.4942 1.3915 1.493 1.0893 1.391 1.0886 1.0885 1.3914 1.0886 1.3862 1.0872 1.0946 1.0986 1.0946 1.0859 1.095 1.0956 1.0949 1.0957 1.0948 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 4 1 1 9 2 2 11 1 1 7 2 2 13 5 5 8 7 7 9 3 3 8 3 3 11 4 4 10 4 4 15 6 6 15 6 6 6 24 24 25 12 12 13 7 7 7 28 28 29 8 8 8 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 5 5 4 6 6 9 10 10 11 12 12 7 18 18 13 14 14 8 16 16 9 17 17 8 19 19 11 20 20 10 21 21 15 22 22 15 23 23 24 25 26 25 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">119.2067 124.1153 116.678 119.1789 124.1496 116.6715 120.5815 119.934 119.4845 119.9506 120.5779 119.4716 122.1626 125.1694 112.668 122.1699 126.5376 111.2925 119.9838 119.1822 120.8341 119.5705 121.2142 119.2154 121.0237 119.5588 119.4175 120.8663 120.7159 118.4177 120.8634 120.6942 118.4424 121.0192 120.5423 118.4385 119.9776 122.1665 117.8559 111.2296 112.2298 111.2351 103.722 114.2544 103.7246 119.5839 120.1238 120.2922 110.5594 112.2136 110.5671 106.9886 109.3752 106.9928 111.7909 110.6477 110.6438 107.0898 107.098 109.4336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 10 10 1 1 9 9 2 2 12 12 2 2 11 11 1 1 18 18 2 2 14 14 2 2 2 13 13 13 5 5 16 16 5 5 5 8 8 8 7 7 17 17 7 7 7 9 9 9 3 3 20 20 4 4 22 22 6 6 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 14 14 8 8 8 8 16 16 16 16 16 16 9 9 9 9 17 17 17 17 17 17 11 11 11 11 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 6 4 6 9 10 9 10 7 18 7 18 11 12 11 12 13 14 13 14 8 19 8 19 11 20 11 20 10 21 10 21 15 22 15 22 8 16 8 16 15 23 15 23 24 25 26 24 25 26 9 17 9 17 28 29 30 28 29 30 3 19 3 19 31 32 33 31 32 33 4 21 4 21 13 27 13 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-0.0044 -179.9993 -179.9998 0.0054 -179.9908 0.0139 0.0048 -179.9904 179.9905 -0.0254 -0.0049 179.9791 -0.0048 179.9952 179.9904 -0.0096 179.9998 -0.0487 0.0049 179.9564 0.0046 179.9925 179.9999 -0.0122 -0.0143 179.9954 179.9904 0.0001 0.0047 179.9985 -179.9953 -0.0015 0.0002 -179.9863 -179.9998 0.0136 -0.0046 -179.9993 -179.9905 0.0148 0.0094 179.9952 -179.9488 0.0371 64.3532 -179.9454 -64.2372 -115.6909 0.0106 115.7187 0.0142 -179.9737 -179.9912 0.021 -119.3536 0.0028 119.3696 60.6518 -179.9919 -60.6251 -0.0143 179.9978 179.9738 -0.0141 -179.9741 -60.7085 60.7525 0.0379 119.3036 -119.2354 0.0049 -179.989 179.9955 0.0015 0.0143 -179.9972 -179.9988 -0.0104 -0.0189 179.9926 179.9946 0.0062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8359 LenP2D= 27940.</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= 202 RedAO= T EigKep= 2.26D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 5 out of a maximum of 187</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="93">0.00813 0.00842 0.00859 0.01512 0.01633 0.01653 0.01750 0.01779 0.01821 0.01937 0.01951 0.01988 0.01993 0.02056 0.02072 0.02107 0.02111 0.02142 0.02155 0.02176 0.02191 0.02200 0.02218 0.02239 0.06587 0.07165 0.07170 0.07190 0.07203 0.07372 0.13978 0.15815 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16035 0.16093 0.16189 0.22048 0.22393 0.23071 0.23574 0.23915 0.24306 0.24802 0.24934 0.25000 0.25009 0.25069 0.32332 0.32778 0.33007 0.33202 0.33883 0.34158 0.34169 0.34245 0.34255 0.34263 0.34277 0.34284 0.34447 0.34897 0.34977 0.34986 0.34994 0.35186 0.35304 0.37031 0.37628 0.39559 0.39913 0.40613 0.42068 0.43328 0.44009 0.44898 0.45317 0.45699 0.45956 0.46178 0.46739 0.47230 0.48407 0.78695</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.07005273D-06.</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">0.00102709 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">2.79854 2.74043 2.70830 2.75141 2.74542 2.69681 2.72478 2.73052 2.69704 2.65842 2.05294 2.66969 2.88041 2.71228 2.87079 2.64598 2.86696 2.07428 2.60028 2.07171 2.07193 2.63505 2.07192 2.67822 2.07199 2.08988 2.08489 2.08988 2.06968 2.09282 2.08503 2.09282 2.08490 2.09240 2.09241 2.08271 2.18744 2.01303 2.04542 2.20068 2.03709 2.10086 2.10660 2.07573 2.11278 2.12000 2.05040 2.16327 2.09694 2.02298 2.08505 2.19272 2.00542 2.09037 2.09292 2.09990 2.05513 2.11455 2.11350 2.14371 2.05680 2.08267 2.10139 2.07161 2.11018 2.11747 2.05922 2.10650 2.10684 2.06907 2.10727 2.14634 2.06284 2.07401 1.96125 1.91225 1.96125 1.86976 1.88509 1.86978 2.07106 2.11293 2.09920 1.94803 1.94272 1.94803 1.88052 1.86005 1.88052 1.94090 1.94755 1.94753 1.88160 1.88158 1.86092 -0.00013 3.14144 3.14145 -0.00017 -3.14153 0.00011 0.00007 -3.14147 3.14155 -0.00013 -0.00005 3.14146 0.00007 -3.14156 -3.14151 0.00005 -3.14159 -0.00032 -0.00002 3.14125 -0.00001 3.14156 3.14152 -0.00009 -0.00002 3.14158 -3.14156 0.00004 0.00003 3.14157 -3.14153 0.00001 -0.00006 -3.14156 3.14150 0.00000 -0.00002 3.14159 -3.14153 0.00008 -0.00002 3.14153 -3.14132 0.00023 1.06603 -3.14082 -1.06446 -2.07588 0.00046 2.07682 0.00007 -3.14146 -3.14154 0.00011 -2.10173 0.00014 2.10201 1.03988 -3.14144 -1.03956 -0.00006 3.14155 3.14148 -0.00010 -3.14120 -1.03953 1.04035 0.00045 2.10212 -2.10119 -0.00005 -3.14159 3.14154 0.00000 0.00002 -3.14157 3.14153 -0.00006 0.00002 -3.14158 -3.14153 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00055 -0.00063 0.00016 -0.00072 -0.00021 0.00001 -0.00005 -0.00003 0.00002 -0.00037 -0.00002 -0.00036 -0.00043 0.00009 -0.00019 -0.00024 -0.00023 -0.00001 -0.00005 -0.00005 -0.00005 -0.00001 -0.00004 -0.00008 -0.00001 -0.00004 0.00001 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 0.00006 -0.00019 0.00013 0.00016 -0.00023 0.00007 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00008 -0.00005 0.00013 0.00012 -0.00013 0.00001 -0.00005 0.00012 -0.00007 0.00003 -0.00010 0.00006 -0.00003 0.00002 0.00001 -0.00012 -0.00010 0.00022 -0.00012 -0.00010 0.00023 -0.00007 -0.00001 0.00007 -0.00011 0.00006 0.00005 -0.00002 0.00012 -0.00002 -0.00005 0.00001 -0.00005 -0.00003 0.00011 -0.00008 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">-0.00047 -0.00037 0.00000 -0.00040 -0.00035 -0.00010 -0.00026 -0.00032 -0.00012 -0.00010 -0.00014 0.00002 -0.00008 -0.00027 -0.00019 -0.00008 -0.00016 -0.00009 0.00015 -0.00010 -0.00008 -0.00009 -0.00007 -0.00016 -0.00014 -0.00007 -0.00020 -0.00007 -0.00009 -0.00012 -0.00015 -0.00012 -0.00014 -0.00012 -0.00012 -0.00004 -0.00019 0.00023 0.00027 -0.00035 0.00009 -0.00005 -0.00005 0.00010 -0.00011 -0.00003 0.00014 -0.00021 0.00051 -0.00030 0.00010 -0.00017 0.00008 -0.00002 -0.00001 0.00003 0.00017 -0.00001 -0.00016 -0.00013 0.00019 -0.00006 0.00005 0.00016 -0.00021 -0.00011 0.00025 -0.00014 -0.00003 0.00028 -0.00025 -0.00021 0.00047 -0.00026 0.00006 0.00037 0.00006 -0.00070 0.00084 -0.00070 0.00009 -0.00013 0.00004 -0.00005 0.00009 -0.00005 -0.00018 0.00037 -0.00018 0.00015 -0.00003 -0.00003 -0.00022 -0.00022 0.00034 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00065 0.00005 -0.00054 0.00059 0.00000 -0.00059 0.00000 0.00002 0.00000 0.00001 0.00020 0.00000 -0.00021 0.00021 0.00000 -0.00020 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00020 0.00019 0.00001 -0.00019 0.00021 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00081 -0.00129 0.00062 -0.00150 0.00011 0.00016 0.00024 0.00035 0.00022 -0.00085 -0.00009 -0.00087 -0.00137 0.00060 -0.00041 -0.00059 -0.00057 0.00007 -0.00036 -0.00007 -0.00006 -0.00004 -0.00004 -0.00002 0.00011 -0.00005 0.00016 -0.00007 -0.00011 -0.00007 -0.00005 -0.00007 -0.00002 -0.00003 -0.00003 0.00004 -0.00013 0.00009 0.00007 0.00010 -0.00017 0.00006 0.00036 -0.00043 0.00030 0.00029 -0.00060 -0.00001 -0.00097 0.00099 0.00028 0.00013 -0.00042 -0.00014 0.00057 -0.00044 -0.00007 -0.00044 0.00051 0.00006 -0.00009 0.00003 -0.00047 -0.00119 0.00166 -0.00030 -0.00134 0.00164 -0.00017 -0.00051 0.00068 -0.00007 -0.00031 0.00038 -0.00008 0.00046 -0.00011 0.00036 -0.00093 0.00033 -0.00017 0.00086 -0.00069 -0.00018 0.00023 -0.00018 0.00038 -0.00064 0.00038 0.00050 -0.00012 -0.00014 0.00024 0.00024 -0.00074 -0.00016 -0.00009 -0.00027 -0.00020 0.00001 0.00002 0.00011 0.00012 0.00001 0.00000 -0.00010 -0.00011 0.00018 0.00020 0.00012 0.00014 -0.00032 0.00004 -0.00025 0.00011 -0.00007 0.00001 -0.00008 0.00000 0.00011 -0.00002 0.00012 -0.00001 -0.00006 -0.00001 -0.00008 -0.00003 0.00008 -0.00007 0.00010 -0.00004 0.00004 -0.00001 0.00005 0.00000 0.00016 0.00016 -0.00017 -0.00017 -0.00121 -0.00051 0.00014 -0.00086 -0.00016 0.00049 0.00001 -0.00010 0.00006 -0.00005 -0.00052 0.00002 0.00054 -0.00057 -0.00004 0.00049 0.00000 -0.00007 0.00011 0.00003 0.00000 0.00056 -0.00056 -0.00011 0.00045 -0.00067 -0.00009 -0.00014 0.00004 -0.00001 -0.00018 -0.00008 -0.00004 0.00006 0.00007 -0.00003 0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00129 -0.00167 0.00062 -0.00189 -0.00024 0.00006 -0.00001 0.00003 0.00010 -0.00094 -0.00023 -0.00085 -0.00145 0.00032 -0.00060 -0.00066 -0.00073 -0.00003 -0.00022 -0.00017 -0.00014 -0.00013 -0.00012 -0.00018 -0.00003 -0.00011 -0.00004 -0.00013 -0.00020 -0.00019 -0.00020 -0.00019 -0.00016 -0.00015 -0.00016 0.00000 -0.00032 0.00032 0.00033 -0.00025 -0.00008 0.00001 0.00031 -0.00032 0.00019 0.00027 -0.00046 -0.00022 -0.00046 0.00068 0.00038 -0.00004 -0.00034 -0.00015 0.00056 -0.00041 0.00011 -0.00045 0.00035 -0.00007 0.00010 -0.00003 -0.00042 -0.00102 0.00144 -0.00041 -0.00109 0.00150 -0.00020 -0.00022 0.00043 -0.00028 0.00016 0.00012 -0.00002 0.00083 -0.00005 -0.00035 -0.00009 -0.00037 -0.00008 0.00073 -0.00065 -0.00022 0.00033 -0.00023 0.00020 -0.00027 0.00020 0.00064 -0.00016 -0.00017 0.00002 0.00002 -0.00040 -0.00015 -0.00008 -0.00025 -0.00018 0.00001 0.00002 0.00010 0.00012 0.00000 -0.00001 -0.00010 -0.00011 0.00017 0.00019 0.00010 0.00013 -0.00029 0.00001 -0.00023 0.00008 -0.00006 0.00000 -0.00007 -0.00001 0.00009 -0.00002 0.00011 -0.00001 -0.00005 -0.00001 -0.00007 -0.00003 0.00007 -0.00006 0.00009 -0.00004 0.00004 0.00000 0.00006 0.00001 0.00015 0.00014 -0.00013 -0.00014 -0.00056 -0.00046 -0.00040 -0.00027 -0.00016 -0.00010 0.00001 -0.00008 0.00006 -0.00004 -0.00032 0.00001 0.00033 -0.00036 -0.00003 0.00029 0.00000 -0.00007 0.00009 0.00003 -0.00001 0.00036 -0.00036 -0.00010 0.00026 -0.00046 -0.00008 -0.00012 0.00004 -0.00001 -0.00016 -0.00007 -0.00003 0.00006 0.00005 -0.00003 0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.79725 2.73877 2.70892 2.74951 2.74518 2.69687 2.72476 2.73055 2.69714 2.65748 2.05271 2.66884 2.87896 2.71260 2.87019 2.64532 2.86622 2.07425 2.60007 2.07154 2.07179 2.63492 2.07180 2.67804 2.07197 2.08977 2.08485 2.08975 2.06947 2.09263 2.08483 2.09263 2.08474 2.09224 2.09225 2.08271 2.18712 2.01335 2.04575 2.20043 2.03701 2.10087 2.10691 2.07540 2.11297 2.12027 2.04994 2.16305 2.09647 2.02366 2.08543 2.19267 2.00508 2.09022 2.09348 2.09949 2.05524 2.11410 2.11385 2.14365 2.05690 2.08264 2.10097 2.07059 2.11162 2.11705 2.05813 2.10800 2.10664 2.06885 2.10770 2.14606 2.06300 2.07413 1.96123 1.91308 1.96121 1.86941 1.88500 1.86941 2.07097 2.11366 2.09856 1.94781 1.94305 1.94781 1.88072 1.85978 1.88072 1.94155 1.94739 1.94737 1.88162 1.88161 1.86052 -0.00028 3.14136 3.14120 -0.00035 -3.14152 0.00014 0.00017 -3.14135 3.14155 -0.00014 -0.00015 3.14134 0.00023 -3.14137 -3.14140 0.00018 3.14131 -0.00030 -0.00024 3.14133 -0.00008 3.14156 3.14145 -0.00010 0.00007 3.14156 -3.14145 0.00003 -0.00003 3.14156 3.14158 -0.00002 0.00001 3.14156 -3.14159 -0.00004 0.00002 3.14159 -3.14148 0.00009 0.00013 -3.14152 -3.14145 0.00009 1.06546 -3.14128 -1.06486 -2.07615 0.00029 2.07672 0.00009 -3.14154 -3.14148 0.00008 -2.10205 0.00015 2.10235 1.03952 -3.14147 -1.03927 -0.00006 3.14149 3.14157 -0.00007 -3.14121 -1.03918 1.03998 0.00035 2.10238 -2.10165 -0.00013 3.14147 3.14157 -0.00001 -0.00014 3.14155 3.14150 0.00000 0.00007 3.14157 -3.14147 0.00003</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">0.000725 0.000117 0.003610 0.001027</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">-3.632389e-06</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 5 4 6 9 10 11 12 7 18 13 14 8 16 9 17 19 11 20 21 15 22 15 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4809 1.4502 1.4332 1.456 1.4528 1.4271 1.4419 1.4449 1.4272 1.4068 1.0864 1.4127 1.5242 1.4353 1.5192 1.4002 1.5171 1.0977 1.376 1.0963 1.0964 1.3944 1.0964 1.4173 1.0965 1.1059 1.1033 1.1059 1.0952 1.1075 1.1033 1.1075 1.1033 1.1072 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0005|-DE/DX =   -0.0006|-DE/DX =    0.0002|-DE/DX =   -0.0007|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 1 1 4 1 1 9 2 2 11 1 1 7 2 2 13 5 5 8 7 7 9 3 3 8 3 3 11 4 4 10 4 4 15 6 6 15 6 6 6 24 24 25 12 12 13 7 7 7 28 28 29 8 8 8 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 5 5 4 6 6 9 10 10 11 12 12 7 18 18 13 14 14 8 16 16 9 17 17 8 19 19 11 20 20 10 21 21 15 22 22 15 23 23 24 25 26 25 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">119.3305 125.3313 115.3382 117.1937 126.0897 116.7166 120.3704 120.6993 118.9304 121.0535 121.4671 117.4794 123.946 120.1455 115.9084 119.4644 125.6334 114.9022 119.7693 119.9155 120.3152 117.7503 121.1549 121.0948 122.8258 117.8459 119.3283 120.401 118.6947 120.9043 121.322 117.9846 120.6934 120.713 118.5491 120.7379 122.9762 118.192 118.8318 112.3715 109.5637 112.3716 107.1292 108.0078 107.1305 118.6627 121.0618 120.2755 111.6139 111.3097 111.6141 107.7457 106.5729 107.746 111.2056 111.5864 111.5854 107.8076 107.8067 106.6226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 10 10 1 1 9 9 2 2 12 12 2 2 11 11 1 1 18 18 2 2 14 14 2 2 2 13 13 13 5 5 16 16 5 5 5 8 8 8 7 7 17 17 7 7 7 9 9 9 3 3 20 20 4 4 22 22 6 6 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 14 14 8 8 8 8 16 16 16 16 16 16 9 9 9 9 17 17 17 17 17 17 11 11 11 11 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 6 4 6 9 10 9 10 7 18 7 18 11 12 11 12 13 14 13 14 8 19 8 19 11 20 11 20 10 21 10 21 15 22 15 22 8 16 8 16 15 23 15 23 24 25 26 24 25 26 9 17 9 17 28 29 30 28 29 30 3 19 3 19 31 32 33 31 32 33 4 21 4 21 13 27 13 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-0.0076 179.9911 179.9918 -0.0095 -179.9966 0.0065 0.0039 -179.9929 179.9976 -0.0072 -0.003 179.9922 0.0037 -179.9982 -179.9951 0.003 180.0004 -0.0182 -0.0009 179.9805 -0.0008 179.9981 179.996 -0.005 -0.0013 179.9992 -179.9981 0.0023 0.0015 179.9985 180.0033 0.0004 -0.0032 180.0017 -180.0051 -0.0002 -0.0011 180.0 -179.9965 0.0046 -0.001 -180.0037 -179.9844 0.0129 61.0788 -179.9559 -60.989 -118.939 0.0263 118.9932 0.0043 -179.9925 -179.9968 0.0065 -120.4203 0.0078 120.4365 59.5808 -179.9911 -59.5624 -0.0034 179.9977 179.9934 -0.0055 -179.9776 -59.561 59.6075 0.0257 120.4424 -120.3891 -0.0028 180.0002 179.9967 -0.0002 0.0012 180.0015 179.9962 -0.0034 0.001 180.0006 -179.9963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="0.2684"
                                 y3="-0.0192"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.1669"
                                 y3="-0.1347"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.8594" y3="1.2713" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.9561"
                                 y3="1.0451"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1549"
                                 y3="-1.1251"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8660"
                                 y3="-1.3679"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.5433"
                                 y3="-0.9656"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.0945"
                                 y3="0.3063"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.2571" y3="1.4176" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0488"
                                 y3="2.4094"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3377"
                                 y3="2.2980"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.3594"
                                 y3="0.9666"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.2619"
                                 y3="-1.4318"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.2594"
                                 y3="-2.7359"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.0087"
                                 y3="-0.2640"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4160"
                                 y3="-2.1785"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.5737"
                                 y3="0.5085"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.8579"
                                 y3="-2.1531"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.6929"
                                 y3="2.4159"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.4885"
                                 y3="3.4052"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.9311"
                                 y3="3.2105"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9641"
                                 y3="1.8718"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.7980"
                                 y3="-2.3776"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.6944"
                                 y3="-2.9195"
                                 z3="0.9188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.0206"
                                 y3="-3.5281"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.6939"
                                 y3="-2.9183"
                                 z3="-0.9199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.0937"
                                 y3="-0.3077"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.0486"
                                 y3="-2.1970"
                                 z3="0.8939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8346"
                                 y3="-3.1071"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.0487"
                                 y3="-2.1972"
                                 z3="-0.8931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.8389"
                                 y3="1.5716"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0245"
                                 y3="0.0642"
                                 z3="0.8925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0235"
                                 y3="0.0648"
                                 z3="-0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.18189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.439940 0.000000 1.419391 2.466319 0.000000 2.465996 1.419424 2.824572 0.000000 1.417356 2.524212 2.414550 3.793163 0.000000 2.524808 1.417576 3.793835 2.414682 3.030642 0.000000 2.463908 3.802102 2.799864 4.928236 1.397532 4.427615 0.000000 2.844783 4.284158 2.434522 5.104350 2.410592 5.235409 1.386200 0.000000 2.453431 3.759443 1.405336 4.229635 2.771312 4.975838 2.400323 1.391484 0.000000 2.438508 2.819640 1.397263 2.425065 3.703532 4.234909 4.196803 3.701259 2.420797 0.000000 2.819392 2.438689 2.425152 1.397203 4.234462 3.703772 5.070823 4.859142 3.701039 1.390968 0.000000 3.759353 2.453552 4.229789 1.405494 4.975351 2.771305 6.210899 6.487590 5.634578 3.701013 2.420722 0.000000 3.802428 2.464040 4.928678 2.800026 4.427436 1.397362 5.823890 6.589751 6.211155 5.071050 4.196898 2.400381 0.000000 3.116830 2.602844 4.532876 3.844652 2.902330 1.496459 4.194579 5.311443 5.442181 5.309002 5.034509 4.256584 2.389704 0.000000 4.284100 2.844740 5.104463 2.434525 5.234908 2.410344 6.589457 7.126057 6.487529 4.859051 3.701092 1.391390 1.386170 3.697153 0.000000 3.817062 5.017977 4.293870 6.265066 2.494439 5.343837 1.494233 2.505513 3.778225 5.690946 6.529680 7.469786 6.719517 4.708509 7.667560 0.000000 4.337520 5.776521 3.791819 6.551811 3.789043 6.707504 2.509083 1.492956 2.488594 4.907967 6.176323 7.946316 8.072261 6.674668 8.617096 2.925789 0.000000 2.213829 2.858978 3.424400 4.259939 1.070044 2.834814 2.061730 3.324309 3.835057 4.633686 4.963159 5.245774 4.182467 2.196046 5.220392 2.558226 4.570699 0.000000 3.436264 4.626404 2.161442 4.846885 3.860586 5.924585 3.384808 2.147486 1.089277 2.644108 4.032324 6.223408 7.089742 6.493206 7.217569 4.650955 2.678728 4.923717 0.000000 3.431466 3.907844 2.165894 3.397961 4.579051 5.322232 4.829710 4.049002 2.660545 1.088556 2.135626 4.555558 6.120627 6.385003 5.804122 6.304598 5.007967 5.570562 2.416215 0.000000 3.907526 3.431379 3.398145 2.165544 5.321731 4.578863 6.120463 5.804398 4.555822 2.135829 1.088476 2.659911 4.829283 5.984217 4.048280 7.591627 7.043666 6.045389 4.691776 2.427421 0.000000 4.635724 3.442437 4.860736 2.171520 5.931743 3.859751 7.099091 7.230119 6.237758 4.048751 2.660756 1.088600 3.377404 5.342874 2.136266 8.418480 8.645960 6.281043 6.679199 4.709242 2.434175 0.000000 4.700815 3.457353 5.916574 3.886833 5.108813 2.179935 6.496601 7.396612 7.146172 6.141111 5.283400 3.372839 1.087171 2.563761 2.124076 7.216747 8.855221 4.661309 8.069041 7.198254 5.891704 4.252645 0.000000 3.191011 2.970249 4.563015 4.260767 2.735585 2.150334 3.891562 5.060230 5.325972 5.458328 5.336680 4.800892 3.106335 1.094637 4.345228 4.276460 6.352143 1.959569 6.386302 6.499608 6.320642 5.873041 3.281768 0.000000 4.189499 3.499138 5.597200 4.573655 3.982237 2.165726 5.234080 6.392720 6.539011 6.287792 5.865986 4.689852 2.436247 1.098639 3.821896 5.601611 7.731684 3.190046 7.586054 7.373346 6.739194 5.738999 2.117263 1.725046 0.000000 3.190202 2.969606 4.562005 4.260036 2.735031 2.150382 3.890898 5.059254 5.324908 5.457341 5.335791 4.800332 3.106559 1.094611 4.344982 4.276137 6.351009 1.959877 6.385135 6.498562 6.319736 5.872356 3.282407 1.838700 1.725055 0.000000 5.369856 3.930609 6.158948 3.416812 6.301837 3.397362 7.665286 8.211188 7.550558 5.816179 4.571347 2.152124 2.149207 4.538503 1.085880 8.712915 9.701794 6.231135 8.249190 6.704221 4.730726 2.454835 2.441992 5.198120 4.451395 5.197958 0.000000 4.453249 5.679208 4.795725 6.882346 3.212630 6.038924 2.140321 2.824191 4.132053 6.165713 7.072208 8.104705 7.404581 5.409751 8.334037 1.095010 2.897576 3.313654 4.890418 6.697586 8.111530 9.030971 7.899407 4.797778 6.277611 5.128494 9.378222 0.000000 4.015035 4.984693 4.803312 6.339682 2.598022 5.012031 2.161221 3.423280 4.561405 6.180004 6.828118 7.413546 6.322495 4.110794 7.410396 1.095593 4.012111 2.194871 5.524817 6.922011 7.913531 8.426848 6.672597 3.651369 4.873419 3.651426 8.408007 1.760801 0.000000 4.453351 5.679278 4.795825 6.882424 3.212731 6.038990 2.140339 2.824085 4.132098 6.165870 7.072336 8.104742 7.404628 5.409499 8.334030 1.094908 2.897005 3.313914 4.890415 6.697753 8.111649 9.030972 7.899434 5.128518 6.277181 4.797182 9.378189 1.787000 1.760767 0.000000 4.839433 6.243484 3.990815 6.815367 4.565528 7.320952 3.421573 2.154975 2.586389 4.862815 6.219168 8.220593 8.639640 7.466178 9.036009 4.010972 1.095679 5.451766 2.306113 4.721024 6.965550 8.808117 9.496959 7.185576 8.547496 7.184454 10.108823 3.953084 5.089936 3.952848 0.000000 4.839798 6.258544 4.427361 7.105455 4.145390 7.094089 2.830731 2.140151 3.207296 5.572589 6.801752 8.479447 8.467515 6.937261 9.083144 2.900517 1.094810 4.803362 3.429835 5.703839 7.686100 9.211938 9.197569 6.450502 7.958450 6.699269 10.164336 2.462805 3.955837 3.042118 1.761860 0.000000 4.839343 6.257945 4.426782 7.104692 4.145276 7.093592 2.830957 2.140101 3.206849 5.571893 6.800961 8.478605 8.466917 6.936752 9.082349 2.901350 1.094808 4.803478 3.429265 5.703131 7.685228 9.210980 9.197022 6.699995 7.957814 6.448889 10.163486 3.044006 3.956488 2.463104 1.761952 1.787400 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9635284 0.3450753 0.2553438</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.89973 -9.89968 -9.89286 -9.89217 -9.89136 -9.89089 -9.89024 -9.88933 -9.88597 -9.88586 -9.88456 -9.88282 -0.80928 -0.78135 -0.74742 -0.71764 -0.70077 -0.68112 -0.67013 -0.63189 -0.62067 -0.60346 -0.55807 -0.54965 -0.53860 -0.51692 -0.46204 -0.45714 -0.45037 -0.42269 -0.41002 -0.40211 -0.39490 -0.38596 -0.38180 -0.37108 -0.36286 -0.35938 -0.35842 -0.34837 -0.34205 -0.33684 -0.33478 -0.32365 -0.31016 -0.30968 -0.29372 -0.28137 -0.26944 -0.26801 -0.24692 -0.22787 -0.19394 -0.17936</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.06175 -0.04958 -0.01280 0.00505 0.04544 0.07847 0.09352 0.10206 0.11223 0.11443 0.11467 0.12377 0.13085 0.13848 0.14380 0.14554 0.14608 0.14940 0.15600 0.16598 0.17182 0.17455 0.19208 0.19868 0.20920 0.20963 0.21701 0.22758 0.23326 0.23481 0.24402 0.25156 0.25511 0.25811 0.27157 0.27844 0.28478 0.29216 0.29649 0.30289 0.30451 0.32201 0.32857 0.33001 0.34064 0.34924 0.35247 0.36280 0.36430 0.36716 0.37736 0.38270 0.38825 0.39491 0.40093 0.40965 0.40997 0.41845 0.42337 0.42486 0.43381 0.43759 0.43839 0.44939 0.46140 0.46466 0.48057 0.49140 0.51062 0.51661 0.52127 0.53073 0.55188 0.56090 0.57758 0.57868 0.58474 0.59578 0.62530 0.64214 0.64415 0.65419 0.67691 0.68611 0.70761 0.72294 0.73508 0.75036 0.79662 0.83826 0.85194 0.86817 0.88379 0.88879 0.90533 0.95638 0.96327 0.99145 0.99792 0.99927 1.01583 1.02673 1.03460 1.04995 1.06615 1.07139 1.08624 1.09974 1.14966 1.15052 1.15681 1.17645 1.18657 1.19449 1.22140 1.22690 1.23926 1.25381 1.28562 1.30021 1.34611 1.37446 1.41741 1.44220 1.48331 1.49156 22.27966 22.47420 22.51954 22.59089 22.60421 22.62774 22.64658 22.65232 22.67010 22.67344 22.72317 22.73471 22.76482 22.80103 22.81091 22.83861 22.87948</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 z3="0.888059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.919794"
                                 y3="-3.130739"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.167063"
                                 y3="-2.211503"
                                 z3="-0.887519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.911509"
                                 y3="1.633171"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.138839"
                                 y3="0.099801"
                                 z3="0.887246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.138468"
                                 y3="0.100306"
                                 z3="-0.888549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.18189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.480924 0.000000 1.450175 2.529848 0.000000 2.506747 1.455981 2.856837 0.000000 1.433168 2.588803 2.436365 3.863141 0.000000 2.615053 1.452814 3.902548 2.476389 3.165515 0.000000 2.506925 3.885620 2.842978 5.010336 1.406777 4.572042 0.000000 2.920258 4.400245 2.482645 5.196631 2.458466 5.412984 1.435277 0.000000 2.496449 3.841290 1.427091 4.283530 2.785770 5.107663 2.427352 1.400193 0.000000 2.513382 2.912183 1.441890 2.459348 3.776880 4.360116 4.283983 3.776494 2.471125 0.000000 2.879208 2.525497 2.445509 1.444930 4.306111 3.818005 5.147797 4.925520 3.732830 1.376011 0.000000 3.834789 2.515209 4.282111 1.427212 5.094463 2.855282 6.334756 6.610917 5.707855 3.729257 2.455178 0.000000 3.874251 2.474999 4.998277 2.803179 4.571553 1.412738 5.976471 6.754135 6.311679 5.131737 4.246892 2.418427 0.000000 3.213451 2.648443 4.658133 3.926956 3.054729 1.524246 4.355268 5.510726 5.591725 5.457408 5.166748 4.371458 2.476405 0.000000 4.376749 2.899745 5.177972 2.452380 5.390522 2.486764 6.749805 7.287739 6.587513 4.907591 3.745446 1.394409 1.417253 3.820786 0.000000 3.881729 5.120432 4.361942 6.374685 2.533479 5.507027 1.519158 2.563009 3.827662 5.803125 6.634938 7.627906 6.912325 4.886729 7.868412 0.000000 4.437376 5.917161 3.871379 6.669501 3.855656 6.907740 2.571919 1.517128 2.540945 5.008568 6.265241 8.091930 8.262198 6.895516 8.802100 2.987001 0.000000 2.190424 2.847870 3.437968 4.276942 1.086367 2.887295 2.120077 3.416308 3.870687 4.687015 5.002545 5.314946 4.274547 2.284164 5.326680 2.660841 4.690920 0.000000 3.475773 4.697916 2.169060 4.876962 3.883255 6.045721 3.428150 2.161254 1.097660 2.653362 4.026149 6.262301 7.167269 6.640226 7.284377 4.719449 2.742797 4.968340 0.000000 3.494946 4.008365 2.190637 3.459469 4.626772 5.456306 4.881334 4.073573 2.674103 1.096303 2.155194 4.609834 6.195986 6.535250 5.871869 6.378260 5.054959 5.610301 2.384425 0.000000 3.975360 3.500742 3.447412 2.185573 5.402468 4.661768 6.215599 5.895506 4.622331 2.153079 1.096420 2.634868 4.830267 6.092599 4.027802 7.712780 7.161371 6.086313 4.725810 2.498741 0.000000 4.682635 3.494659 4.865302 2.175944 6.021576 3.951487 7.185740 7.300750 6.256907 4.011962 2.637274 1.096410 3.423371 5.467664 2.170095 8.543823 8.734736 6.334323 6.653841 4.699069 2.340664 0.000000 4.766017 3.460708 5.987769 3.899627 5.247566 2.159077 6.646664 7.563457 7.248520 6.209045 5.343167 3.406984 1.096451 2.605990 2.170153 7.408877 9.048801 4.750332 8.152121 7.280619 5.904058 4.325874 0.000000 3.254913 3.010823 4.661603 4.348186 2.833589 2.197628 3.998761 5.214131 5.440129 5.594122 5.465102 4.935642 3.226115 1.105919 4.500279 4.394999 6.525294 1.993417 6.504172 6.632703 6.435883 6.014832 3.373345 0.000000 4.281444 3.526775 5.714187 4.630167 4.146977 2.160271 5.415821 6.605233 6.688988 6.416595 5.975029 4.773989 2.500265 1.103277 3.916640 5.819029 7.971763 3.310561 7.730236 7.507324 6.815019 5.843296 2.144883 1.777359 0.000000 3.254007 3.010273 4.660552 4.347696 2.832735 2.197627 3.997818 5.213008 5.438971 5.593170 5.464381 4.935458 3.226450 1.105918 4.500428 4.394303 6.524120 1.993037 6.502971 6.631678 6.435220 6.014602 3.374001 1.789502 1.777373 0.000000 5.471938 3.994797 6.241825 3.451930 6.467642 3.469832 7.835865 8.381753 7.658888 5.871295 4.626827 2.172521 2.184776 4.660017 1.095226 8.925928 9.895461 6.348935 8.322276 6.780266 4.717294 2.519896 2.498216 5.359273 4.544762 5.359566 0.000000 4.544112 5.809228 4.885704 7.017171 3.275397 6.228866 2.184899 2.886902 4.197932 6.297675 7.198433 8.287147 7.623784 5.612420 8.560247 1.107474 2.950715 3.439312 4.974559 6.786937 8.255634 9.178047 8.118924 4.951434 6.520897 5.261861 9.616984 0.000000 4.061861 5.066095 4.860651 6.439106 2.628696 5.154488 2.177954 3.483223 4.605187 6.284940 6.929717 7.569001 6.513603 4.269010 7.611990 1.103349 4.079843 2.287905 5.586676 6.993720 8.025304 8.558625 6.864485 3.746680 5.084415 3.746224 8.623803 1.785706 0.000000 4.544187 5.809326 4.885735 7.017299 3.275492 6.228940 2.184901 2.886782 4.197885 6.297745 7.198550 8.287292 7.623875 5.612309 8.560373 1.107473 2.950381 3.439507 4.974481 6.786982 8.255761 9.178199 8.118984 5.262436 6.520609 4.950649 9.617116 1.775577 1.785710 0.000000 4.941773 6.385684 4.071385 6.928184 4.633155 7.519027 3.487448 2.174811 2.644838 4.956027 6.298266 8.352682 8.815940 7.685264 9.204037 4.078754 1.103282 5.566722 2.380220 4.761413 7.078368 8.877269 9.677751 7.361157 8.780030 7.360013 10.284113 4.015474 5.163504 4.015357 0.000000 4.954422 6.414748 4.527371 7.245123 4.222948 7.308630 2.898346 2.182594 3.280023 5.698252 6.916445 8.650189 8.679840 7.168267 9.293516 2.953648 1.107249 4.936651 3.518451 5.777796 7.829188 9.329182 9.412520 6.637838 8.213461 6.871873 10.384234 2.507240 4.018378 3.071850 1.786174 0.000000 4.954298 6.414580 4.527081 7.244856 4.223071 7.308518 2.898639 2.182586 3.279715 5.697866 6.916092 8.649916 8.679685 7.168168 9.293290 2.954353 1.107254 4.936920 3.517991 5.777331 7.828789 9.328854 9.412387 6.873029 8.213227 6.636618 10.383996 3.073142 4.018965 2.507605 1.786168 1.775796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9302320 0.3298539 0.2446373</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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8322 LenP2D= 27692.</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= 202 RedAO= T EigKep= 2.42D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33.</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">-656.210002709539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.333206141733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123203432194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.509716841417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176510699684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.505732550080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003984291337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513359373836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007626823756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513720913496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361539659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513727413794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006500298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513729644730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002230936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513916920742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187276011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513917278672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000357931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513917183089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513917406504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513917415541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513917415779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513917415818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.513917415821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-656.513917416</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.542330521806e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.750279044400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.326337690292e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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=  20503 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">4.21279122e-01 -2.98764158e-01 -4.61503482e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">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">0.001758998 -0.016074707 -0.000013749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001747567 -0.012426959 0.000026857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012247505 -0.003132030 0.000018088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013143670 -0.006325172 0.000011545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013238539 0.003876410 0.000023646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010875718 -0.026749623 -0.000062253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016901512 -0.022134378 -0.000007239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014197562 0.032575758 -0.000014182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006812364 -0.002242479 -0.000011772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034435368 0.026107012 -0.000014573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029377142 0.031659694 -0.000001339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017819869 -0.000217364 -0.000026188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001006250 0.001669595 -0.000003365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113931 -0.014357239 0.000035263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015309176 0.018960237 0.000032093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746847 -0.006152775 0.000060713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005871068 0.004348876 0.000024114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009958202 -0.006169027 -0.000002896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000638621 0.004711668 0.000002205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004901081 0.003412328 0.000002192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005553362 0.002503559 0.000004142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345905 0.006548478 0.000003847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002443366 -0.006668530 -0.000001639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011727049 -0.002239154 0.000481125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008030452 0.001660586 -0.000000713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011725529 -0.002226750 -0.000488145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006989990 0.000347809 -0.000003747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008132875 -0.001274009 0.003498733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004018481 -0.003721821 -0.000002227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008165203 -0.001271913 -0.003550164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000495707 0.005092594 -0.000007079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006539943 -0.005050654 0.003563638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006538244 -0.005040021 -0.003576929</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034435368</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010029300</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533459383318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533504681980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045298663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533500277072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004404908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533508810486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008533414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632553209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123742722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632812799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632797862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533633030693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533633041761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533633041850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533633041891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533633041919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-656.533633042</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.529882529258e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.707368261144e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305589974354e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-24T16:42:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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="33">0.213799 0.060641 0.502561 0.480674 -0.558269 0.387611 0.280271 0.391797 -0.748630 -0.546397 -0.511363 -0.474853 -0.461542 -0.909241 -0.250711 -0.824610 -0.823939 0.253493 0.247485 0.243802 0.239350 0.241573 0.237511 0.237144 0.251323 0.237233 0.231544 0.227020 0.231719 0.227038 0.234681 0.225623 0.225663</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   C  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.17435 0.81374 0.74711 0.50209 0.90460 0.91465 0.77685 -0.11003 -0.16637 0.21806 1.17436 0.81375 0.74397 0.54099 0.89967 0.90584 0.78353 -0.10921 -0.07025 0.22203 1.17434 0.81379 0.75296 0.45174 0.92446 0.91407 0.77102 -0.12393 -0.33745 0.20804 1.17436 0.81382 0.75445 0.44788 0.92357 0.91284 0.76685 -0.14701 -0.28978 0.21293 1.17434 0.81381 0.74849 0.57565 0.91955 0.94128 0.76670 0.13479 0.22453 0.27258 1.17441 0.81387 0.75332 0.41493 0.91500 0.89158 0.75881 -0.10735 -0.18650 0.20720 1.17439 0.81384 0.75126 0.43182 0.91798 0.89709 0.76309 -0.08555 -0.18352 0.20897 1.17439 0.81388 0.75248 0.42306 0.90029 0.92043 0.76112 -0.09591 -0.22570 0.20502 1.17435 0.81387 0.74718 0.59574 0.91745 0.93396 0.77124 0.25063 0.25069 0.26710 1.17436 0.81395 0.74944 0.57437 0.93795 0.92425 0.75968 0.18001 0.14886 0.25292 1.17436 0.81395 0.74924 0.57320 0.94152 0.91709 0.76156 0.18348 0.11397 0.25490 1.17437 0.81399 0.75145 0.56432 0.91575 0.93994 0.76308 0.09262 0.18691 0.25544 1.17440 0.81400 0.75350 0.54319 0.91425 0.92942 0.76583 0.08004 0.19866 0.26095 1.17420 0.81420 0.72233 0.75774 0.93589 0.87362 0.91960 0.26863 0.18205 0.22718 1.17439 0.81411 0.75296 0.53350 0.93991 0.91948 0.75477 0.14710 -0.02090 0.24491 1.17419 0.81428 0.72247 0.73621 0.91868 0.89175 0.91961 0.22049 0.19788 0.22909 1.17419 0.81429 0.72256 0.73289 0.87838 0.93332 0.92024 0.16224 0.25376 0.22727 0.52308 0.23561 0.51742 0.24271 0.51682 0.24323 0.51668 0.24933 0.51705 0.24341 0.51773 0.25861 0.50956 0.25520 0.51381 0.24974 0.50956 0.25518 0.51644 0.25517 0.50808 0.26691 0.51246 0.25743 0.50808 0.26692 0.51202 0.25596 0.50800 0.26644 0.50799 0.26642</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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="33">0.224959 0.095323 0.450961 0.430092 -0.571688 0.364722 0.310626 0.370949 -0.722211 -0.515781 -0.483281 -0.457874 -0.434247 -0.875445 -0.260238 -0.824666 -0.819145 0.241312 0.239875 0.239953 0.233985 0.239540 0.223653 0.235241 0.236449 0.235265 0.228389 0.225005 0.230110 0.224992 0.232021 0.225564 0.225591</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">4.31302450e-01 -2.71732884e-01 -1.69636378e-04</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">1.0963 -0.6907 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2957</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.0437 -88.4789 -107.1692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3302 -0.0004 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8535 5.4184 -13.2719 -0.3302 -0.0004 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.6590 26.7054 0.0293 -13.2925 6.3761 0.0031 2.5348 1.3361 0.0072 -0.0054</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3985.3875 -1537.8602 -138.8827 -2.5377 0.0166 24.3626 -0.0059 0.0218 0.0003 -920.9387 -791.8188 -319.1794 0.0027 0.0180 -7.0523</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">-656.533633</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.585E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.738E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8389216,4.0284201,-9.8673417,-0.2454841,-0.0002662,-0.0003469</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4313025 -0.2717329 -0.0001696</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.26696666"
                        y3="-0.05482989"
                        z3="-0.00002281">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000254988 0.000665342 -0.000003135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000064497 0.000564323 0.000006648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000352038 -0.000569399 0.000004190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000407017 -0.000645541 0.000003514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000446784 -0.000223680 0.000005414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000051911 -0.000107754 -0.000023399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000284966 -0.000302656 -0.000002547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000065480 0.000332005 -0.000003909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000161033 -0.000144422 -0.000001126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000117743 0.000081769 -0.000003148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000128570 0.000118756 -0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000080154 0.000039388 -0.000005420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000244880 -0.000091442 0.000002173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000164379 0.000458048 0.000003585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000045276 0.000074883 0.000007298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000062208 0.000070326 0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000202758 0.000000429 0.000002876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000073867 0.000049250 0.000001738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004867 -0.000014522 0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000119126 -0.000112652 0.000000723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000102042 -0.000131375 0.000001132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000054759 -0.000011724 0.000001305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000497 0.000011836 -0.000000461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028645 0.000003006 -0.000027563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000046822 -0.000067795 0.000001018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000038285 0.000002616 0.000029445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000065311 -0.000088961 -0.000000520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000027016 0.000029147 -0.000058133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000031590 0.000036071 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000027677 0.000029249 0.000058376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000027554 -0.000047729 -0.000000408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000021654 -0.000003021 -0.000051251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000022739 -0.000003772 0.000052150</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.20750402"
                        y3="-0.19292966"
                        z3="-0.00001641"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.85633836"
                        y3="1.27017871"
                        z3="-0.00016227"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.99075453"
                        y3="1.03442501"
                        z3="0.0000178"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2011922"
                        y3="-1.14165699"
                        z3="0.00011235"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95007775"
                        y3="-1.44162989"
                        z3="-0.00006789"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5982584"
                        y3="-0.97665012"
                        z3="0.00005316"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.15983414"
                        y3="0.3442024"
                        z3="-0.00017753"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27456217"
                        y3="1.42902167"
                        z3="-0.00024337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0227007"
                        y3="2.44665436"
                        z3="-0.0001525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.34824089"
                        y3="2.3286429"
                        z3="-0.00003674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41771388"
                        y3="1.00759048"
                        z3="0.00006485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36246588"
                        y3="-1.41020583"
                        z3="-0.00006265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.33917397"
                        y3="-2.83809719"
                        z3="-0.00053073"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1072259"
                        y3="-0.20441232"
                        z3="0.00001276"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.50511315"
                        y3="-2.19544276"
                        z3="0.00020921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.66174663"
                        y3="0.55853189"
                        z3="-0.00041783"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.84441563"
                        y3="-2.16776842"
                        z3="0.00034987"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67606022"
                        y3="2.45061705"
                        z3="-0.0003808"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.50301952"
                        y3="3.43213555"
                        z3="-0.00024685"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.98670036"
                        y3="3.2199942"
                        z3="-0.00003278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.95971703"
                        y3="1.9606636"
                        z3="0.00006142"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.90182759"
                        y3="-2.36482316"
                        z3="-0.00016509"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.71710453"
                        y3="-3.02570129"
                        z3="0.89439465"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1435431"
                        y3="-3.59321986"
                        z3="-0.00126152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.71632369"
                        y3="-3.02476656"
                        z3="-0.89510647"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.20211276"
                        y3="-0.2316704"
                        z3="0.00002331"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.16690496"
                        y3="-2.21138874"
                        z3="0.88805859"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.91979399"
                        y3="-3.13073929"
                        z3="0.00022111"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.16706334"
                        y3="-2.21150255"
                        z3="-0.88751865"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.91150899"
                        y3="1.63317096"
                        z3="-0.00017356"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.13883915"
                        y3="0.09980052"
                        z3="0.88724649"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.13846767"
                        y3="0.10030557"
                        z3="-0.88854914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.18189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019350</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H16)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="C"
                        id="a1"
                        x3="0.26697"
                        y3="-0.05483"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.2075"
                        y3="-0.19293"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.85634"
                        y3="1.27018"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.99076"
                        y3="1.03442"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.20119"
                        y3="-1.14166"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.95008"
                        y3="-1.44163"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59826"
                        y3="-0.97665"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.15983"
                        y3="0.3442"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27456"
                        y3="1.42902"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0227"
                        y3="2.44665"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.34824"
                        y3="2.32864"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41771"
                        y3="1.00759"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.36247"
                        y3="-1.41021"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.33917"
                        y3="-2.8381"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10723"
                        y3="-0.20441"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.50511"
                        y3="-2.19544"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.66175"
                        y3="0.55853"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.84442"
                        y3="-2.16777"
                        z3="0.00035"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67606"
                        y3="2.45062"
                        z3="-0.00038"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.50302"
                        y3="3.43214"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9867"
                        y3="3.21999"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.95972"
                        y3="1.96066"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.90183"
                        y3="-2.36482"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.71711"
                        y3="-3.0257"
                        z3="0.8944"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14354"
                        y3="-3.59322"
                        z3="-0.00126"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.71632"
                        y3="-3.02477"
                        z3="-0.89511"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.20211"
                        y3="-0.23167"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1669"
                        y3="-2.21139"
                        z3="0.88806"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.91979"
                        y3="-3.13074"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.16706"
                        y3="-2.2115"
                        z3="-0.88752"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.91151"
                        y3="1.63317"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.13884"
                        y3="0.0998"
                        z3="0.88725"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.13847"
                        y3="0.10031"
                        z3="-0.88855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 17 H 16"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.18189999999993</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/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/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-13608.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=000019350-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019350</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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="33">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="33">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="33">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">0.000666 0.000174 0.004315 0.001531</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.154707e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1092.2563917853</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="C"
                                 id="a1"
                                 x3="0.266967"
                                 y3="-0.05483"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.207504"
                                 y3="-0.19293"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.856338"
                                 y3="1.270179"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.990755"
                                 y3="1.034425"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.201192"
                                 y3="-1.141657"
                                 z3="0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.950078"
                                 y3="-1.44163"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.598258"
                                 y3="-0.97665"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.159834"
                                 y3="0.344202"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.274562"
                                 y3="1.429022"
                                 z3="-0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.022701"
                                 y3="2.446654"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.348241"
                                 y3="2.328643"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.417714"
                                 y3="1.00759"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.362466"
                                 y3="-1.410206"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.339174"
                                 y3="-2.838097"
                                 z3="-0.000531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.107226"
                                 y3="-0.204412"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.505113"
                                 y3="-2.195443"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.661747"
                                 y3="0.558532"
                                 z3="-0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.844416"
                                 y3="-2.167768"
                                 z3="0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.67606"
                                 y3="2.450617"
                                 z3="-0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.50302"
                                 y3="3.432136"
                                 z3="-0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.9867"
                                 y3="3.219994"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.959717"
                                 y3="1.960664"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.901828"
                                 y3="-2.364823"
                                 z3="-0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.717105"
                                 y3="-3.025701"
                                 z3="0.894395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.143543"
                                 y3="-3.59322"
                                 z3="-0.001262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.716324"
                                 y3="-3.024767"
                                 z3="-0.895106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.202113"
                                 y3="-0.23167"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.166905"
                                 y3="-2.211389"
                                 z3="0.888059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.919794"
                                 y3="-3.130739"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.167063"
                                 y3="-2.211503"
                                 z3="-0.887519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.911509"
                                 y3="1.633171"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.138839"
                                 y3="0.099801"
                                 z3="0.887246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.138468"
                                 y3="0.100306"
                                 z3="-0.888549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.18189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.480924 0.000000 1.450175 2.529848 0.000000 2.506748 1.455982 2.856837 0.000000 1.433168 2.588803 2.436366 3.863141 0.000000 2.615053 1.452814 3.902548 2.476389 3.165515 0.000000 2.506924 3.885620 2.842978 5.010336 1.406777 4.572042 0.000000 2.920258 4.400245 2.482645 5.196631 2.458466 5.412984 1.435276 0.000000 2.496448 3.841290 1.427092 4.283531 2.785770 5.107663 2.427352 1.400193 0.000000 2.513382 2.912183 1.441889 2.459349 3.776879 4.360116 4.283982 3.776494 2.471124 0.000000 2.879208 2.525497 2.445509 1.444931 4.306111 3.818006 5.147797 4.925520 3.732830 1.376012 0.000000 3.834789 2.515209 4.282111 1.427211 5.094463 2.855282 6.334756 6.610917 5.707855 3.729257 2.455178 0.000000 3.874252 2.474999 4.998277 2.803179 4.571553 1.412738 5.976471 6.754135 6.311680 5.131737 4.246892 2.418427 0.000000 3.213451 2.648442 4.658133 3.926956 3.054729 1.524245 4.355268 5.510726 5.591725 5.457408 5.166748 4.371457 2.476405 0.000000 4.376750 2.899745 5.177971 2.452380 5.390522 2.486764 6.749805 7.287739 6.587513 4.907591 3.745446 1.394409 1.417253 3.820786 0.000000 3.881728 5.120431 4.361943 6.374685 2.533479 5.507027 1.519158 2.563009 3.827663 5.803125 6.634938 7.627906 6.912325 4.886729 7.868412 0.000000 4.437376 5.917162 3.871379 6.669502 3.855656 6.907740 2.571920 1.517129 2.540946 5.008568 6.265241 8.091931 8.262198 6.895516 8.802100 2.987002 0.000000 2.190423 2.847870 3.437968 4.276942 1.086367 2.887295 2.120076 3.416307 3.870687 4.687015 5.002545 5.314946 4.274548 2.284164 5.326681 2.660841 4.690920 0.000000 3.475772 4.697916 2.169060 4.876962 3.883255 6.045721 3.428150 2.161255 1.097660 2.653362 4.026149 6.262301 7.167269 6.640226 7.284377 4.719449 2.742798 4.968340 0.000000 3.494947 4.008366 2.190637 3.459470 4.626773 5.456307 4.881333 4.073573 2.674103 1.096303 2.155195 4.609835 6.195987 6.535251 5.871869 6.378261 5.054959 5.610301 2.384425 0.000000 3.975360 3.500742 3.447411 2.185573 5.402467 4.661768 6.215598 5.895506 4.622330 2.153079 1.096420 2.634869 4.830268 6.092599 4.027802 7.712780 7.161371 6.086312 4.725809 2.498742 0.000000 4.682635 3.494659 4.865301 2.175943 6.021576 3.951487 7.185739 7.300750 6.256906 4.011962 2.637274 1.096411 3.423372 5.467664 2.170095 8.543823 8.734736 6.334323 6.653840 4.699069 2.340664 0.000000 4.766017 3.460708 5.987769 3.899627 5.247566 2.159077 6.646664 7.563457 7.248521 6.209045 5.343167 3.406983 1.096451 2.605990 2.170153 7.408877 9.048802 4.750333 8.152121 7.280619 5.904058 4.325874 0.000000 3.254913 3.010823 4.661603 4.348186 2.833589 2.197628 3.998761 5.214131 5.440129 5.594122 5.465102 4.935641 3.226114 1.105919 4.500279 4.395000 6.525294 1.993417 6.504172 6.632703 6.435882 6.014832 3.373345 0.000000 4.281444 3.526775 5.714187 4.630167 4.146977 2.160271 5.415821 6.605233 6.688989 6.416595 5.975029 4.773988 2.500265 1.103277 3.916640 5.819029 7.971764 3.310561 7.730235 7.507325 6.815019 5.843297 2.144884 1.777359 0.000000 3.254007 3.010273 4.660553 4.347696 2.832735 2.197627 3.997818 5.213008 5.438972 5.593170 5.464382 4.935458 3.226450 1.105917 4.500429 4.394303 6.524120 1.993037 6.502971 6.631679 6.435220 6.014603 3.374001 1.789501 1.777372 0.000000 5.471938 3.994797 6.241825 3.451929 6.467642 3.469832 7.835865 8.381753 7.658888 5.871295 4.626827 2.172520 2.184776 4.660017 1.095226 8.925928 9.895461 6.348936 8.322276 6.780267 4.717294 2.519896 2.498216 5.359273 4.544763 5.359566 0.000000 4.544112 5.809228 4.885704 7.017172 3.275398 6.228867 2.184900 2.886902 4.197932 6.297675 7.198433 8.287147 7.623784 5.612420 8.560247 1.107475 2.950716 3.439311 4.974560 6.786937 8.255633 9.178047 8.118925 4.951434 6.520897 5.261862 9.616985 0.000000 4.061860 5.066094 4.860651 6.439106 2.628696 5.154488 2.177954 3.483222 4.605187 6.284939 6.929717 7.569001 6.513603 4.269010 7.611991 1.103348 4.079843 2.287905 5.586675 6.993720 8.025303 8.558625 6.864485 3.746680 5.084415 3.746224 8.623803 1.785706 0.000000 4.544187 5.809326 4.885736 7.017300 3.275492 6.228940 2.184902 2.886782 4.197885 6.297744 7.198550 8.287292 7.623874 5.612309 8.560373 1.107473 2.950382 3.439507 4.974482 6.786982 8.255761 9.178199 8.118984 5.262436 6.520609 4.950649 9.617116 1.775578 1.785709 0.000000 4.941773 6.385684 4.071385 6.928185 4.633155 7.519028 3.487448 2.174812 2.644838 4.956026 6.298266 8.352683 8.815940 7.685264 9.204037 4.078754 1.103282 5.566721 2.380221 4.761413 7.078368 8.877269 9.677751 7.361157 8.780030 7.360013 10.284113 4.015474 5.163503 4.015358 0.000000 4.954422 6.414748 4.527371 7.245123 4.222948 7.308631 2.898346 2.182593 3.280023 5.698251 6.916445 8.650189 8.679840 7.168267 9.293516 2.953649 1.107248 4.936651 3.518451 5.777795 7.829187 9.329182 9.412520 6.637838 8.213461 6.871873 10.384234 2.507241 4.018378 3.071851 1.786174 0.000000 4.954298 6.414580 4.527082 7.244857 4.223071 7.308519 2.898640 2.182586 3.279715 5.697865 6.916092 8.649916 8.679685 7.168168 9.293291 2.954353 1.107254 4.936920 3.517991 5.777331 7.828789 9.328855 9.412388 6.873030 8.213227 6.636619 10.383997 3.073142 4.018965 2.507606 1.786168 1.775795 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H16</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="C"
                                 id="a1"
                                 x3="0.175548"
                                 y3="-0.024308"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.29856"
                                 y3="0.117614"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.761482"
                                 y3="-1.35084"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.08499"
                                 y3="-1.107706"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.112587"
                                 y3="1.060094"
                                 z3="-0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.037894"
                                 y3="1.368235"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.509221"
                                 y3="0.891466"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.067371"
                                 y3="-0.430838"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.17929"
                                 y3="-1.513359"
                                 z3="0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.075202"
                                 y3="-2.52515"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.445833"
                                 y3="-2.403585"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.511875"
                                 y3="-1.077172"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.450359"
                                 y3="1.340473"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.423372"
                                 y3="2.763114"
                                 z3="0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.198242"
                                 y3="0.136613"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.419232"
                                 y3="2.107904"
                                 z3="-0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.568723"
                                 y3="-0.649061"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.758473"
                                 y3="2.087126"
                                 z3="-0.000448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.578138"
                                 y3="-2.535992"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.402561"
                                 y3="-3.511874"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.086601"
                                 y3="-3.293278"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.056347"
                                 y3="-2.028838"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.987245"
                                 y3="2.296485"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.800819"
                                 y3="2.949104"
                                 z3="-0.894493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.225781"
                                 y3="3.520319"
                                 z3="0.001164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.80004"
                                 y3="2.948168"
                                 z3="0.895008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.293055"
                                 y3="0.16671"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.081064"
                                 y3="2.122134"
                                 z3="-0.888157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.83634"
                                 y3="3.044714"
                                 z3="-0.000319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.081222"
                                 y3="2.122248"
                                 z3="0.887421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.815699"
                                 y3="-1.724343"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.047003"
                                 y3="-0.191568"
                                 z3="-0.887344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.046631"
                                 y3="-0.192072"
                                 z3="0.888451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.18189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9302320 0.3298539 0.2446373</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8322 LenP2D= 27692.</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= 202 RedAO= T EigKep= 2.42D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33.</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">-656.257284352372</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.367121699959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109837347586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.524540956505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157419256546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.519725353172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004815603333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533037249556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013311896384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533485819758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448570201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533500852568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015032810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533506007469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005154901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533631681520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125674052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533631731819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533631997155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632192646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632204481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632204791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632204843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.533632204824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-656.533632205</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.529882586668e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.707368252020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305589969363e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   402653184 MDV=   192312641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312641 LenY=   192271396</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=  20503 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652648 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=214389111.</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= 20503 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 9.16D+02 2.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 1.60D+02 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.19D+00 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 3.77D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 4.01D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 3.54D-12 1.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 2.44D-15 5.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 475 with 102 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 198.16 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">307.087 0.671 203.163 0.006 -0.003 84.231</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">618.761 -0.319 428.310 0.014 -0.011 134.917</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">PT2131.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-24T16:51:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.91774 -9.91607 -9.91499 -9.91072 -9.90992 -9.90961 -9.90885 -9.89977 -9.89892 -9.89842 -9.89793 -9.89758 -9.89630 -9.89393 -9.89214 -9.89185 -9.89153 -0.79563 -0.77079 -0.73759 -0.71045 -0.69350 -0.67691 -0.66475 -0.62741 -0.61914 -0.60222 -0.55151 -0.54628 -0.53413 -0.51265 -0.46315 -0.45330 -0.44437 -0.42053 -0.40778 -0.39904 -0.38552 -0.38166 -0.37499 -0.37212 -0.36168 -0.35683 -0.35349 -0.34234 -0.33971 -0.33916 -0.33659 -0.32793 -0.31156 -0.30468 -0.29925 -0.28217 -0.27586 -0.26586 -0.24404 -0.22451 -0.19442 -0.18260</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.06217 -0.05472 -0.01959 -0.00204 0.03690 0.07723 0.08768 0.09180 0.10715 0.10925 0.11232 0.12071 0.13148 0.13436 0.13479 0.14011 0.14658 0.14676 0.14981 0.15797 0.16316 0.17060 0.18131 0.18521 0.20204 0.20316 0.21537 0.22230 0.22624 0.23378 0.23745 0.23833 0.25223 0.25705 0.25804 0.27638 0.27787 0.28024 0.28562 0.29464 0.30382 0.31529 0.32440 0.32812 0.33803 0.34196 0.34905 0.35079 0.35989 0.36369 0.36841 0.37008 0.37415 0.38017 0.38729 0.39213 0.39799 0.40553 0.41057 0.41210 0.41889 0.42204 0.43381 0.43724 0.44795 0.45733 0.46686 0.47688 0.48371 0.50448 0.51166 0.51610 0.53746 0.54442 0.55805 0.56746 0.57020 0.57858 0.60845 0.62031 0.62712 0.63612 0.64347 0.66729 0.67933 0.70535 0.71950 0.74161 0.79004 0.83091 0.84837 0.86017 0.87738 0.87843 0.89187 0.94527 0.95622 0.98297 0.98721 0.99096 1.00551 1.01159 1.03264 1.04728 1.06742 1.08267 1.08828 1.10172 1.10893 1.14911 1.15318 1.15519 1.17175 1.19383 1.20843 1.22285 1.22681 1.24178 1.27325 1.28979 1.32901 1.36491 1.40364 1.42968 1.47721 1.49182 22.27570 22.46906 22.51366 22.58385 22.59622 22.61793 22.63148 22.63926 22.65704 22.66995 22.70115 22.71677 22.75195 22.77302 22.78961 22.79699 22.84204</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">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="33">0.224944 0.095322 0.450969 0.430094 -0.571701 0.364721 0.310639 0.370959 -0.722215 -0.515779 -0.483283 -0.457875 -0.434246 -0.875447 -0.260238 -0.824667 -0.819151 0.241316 0.239875 0.239953 0.233985 0.239541 0.223653 0.235242 0.236449 0.235266 0.228389 0.225005 0.230111 0.224992 0.232022 0.225565 0.225591</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">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="17">0.224944 0.095322 0.450969 0.430094 -0.330385 0.364721 0.310639 0.370959 -0.482340 -0.275826 -0.249298 -0.218334 -0.210593 -0.168490 -0.031849 -0.144559 -0.135974</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">4.32008847e-01 2.70614484e-01 1.70308568e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07086620e+02 6.70629997e-01 2.03162609e+02 5.54668311e-03 -2.98858585e-03 8.42305682e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.5806 -6.4725 -1.5643 -0.0006 0.0005 0.0005 8.4746 66.1068 99.4428</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">-9.2705 66.0868 99.2240 132.8365 159.8153 174.5991 177.9258 223.9968 281.6460 287.3518 309.2704 323.9532 334.9119 355.4728 413.9327 434.3390 468.4283 480.7506 505.9754 527.3611 536.4429 539.6560 596.2909 605.5433 646.4873 701.6718 736.3215 739.5063 770.4497 775.9458 813.9581 825.0234 839.9877 886.3012 905.1356 914.3486 947.1754 957.8066 973.7492 987.6764 1000.5174 1015.1539 1031.4947 1036.6017 1045.4117 1054.2261 1104.0740 1133.9550 1168.1036 1175.4083 1211.7696 1220.9254 1253.0561 1263.6461 1280.9531 1299.9201 1366.0902 1374.8348 1387.6263 1392.5837 1399.1189 1403.1997 1408.4548 1432.2301 1458.7449 1461.3847 1468.8241 1471.8473 1475.6018 1485.9996 1495.9818 1508.4678 1526.7427 1574.0521 1606.5103 1631.5705 1635.4625 2965.7720 2967.9887 2971.1773 3037.7171 3040.8895 3053.6491 3075.5988 3078.0973 3082.3852 3112.5837 3116.5779 3118.5601 3126.6831 3142.2426 3155.9473 3240.1334</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">2.9363 3.5432 1.0848 1.7360 1.4660 3.1610 3.8099 3.2188 2.5385 2.6540 3.5188 2.3088 4.6873 1.6425 3.7548 2.5996 4.2462 3.0806 4.5755 5.2402 3.2844 4.4332 3.3120 4.4900 3.2654 5.8468 2.5974 5.7824 1.2222 4.7716 4.2526 2.0373 1.7349 1.4317 1.6051 1.5606 4.1277 2.2430 1.3634 1.4176 1.5156 1.5378 1.4539 2.2037 1.5655 1.6722 2.4289 2.3467 1.5283 1.2549 2.2927 1.4791 2.6696 1.9662 3.3071 1.4362 4.4402 3.4297 4.2831 1.2886 1.2931 1.3160 2.6543 2.2356 1.0476 1.5464 1.3331 1.0459 1.5337 1.0484 1.1456 3.7137 3.0733 6.8413 5.6149 6.6953 6.7409 1.0378 1.0377 1.0373 1.0969 1.0968 1.0985 1.0976 1.0985 1.0980 1.0904 1.0864 1.0857 1.0915 1.0989 1.0998 1.0873</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0001 0.0091 0.0063 0.0180 0.0221 0.0568 0.0711 0.0952 0.1186 0.1291 0.1983 0.1428 0.3098 0.1223 0.3790 0.2889 0.5490 0.4195 0.6902 0.8586 0.5569 0.7607 0.6938 0.9700 0.8041 1.6960 0.8297 1.8631 0.4275 1.6927 1.6600 0.8170 0.7212 0.6626 0.7748 0.7687 2.1818 1.2124 0.7617 0.8148 0.8939 0.9337 0.9114 1.3952 1.0080 1.0950 1.7444 1.7779 1.2286 1.0215 1.9835 1.2990 2.4697 1.8498 3.1971 1.4299 4.8822 3.8195 4.8591 1.4724 1.4914 1.5266 3.1023 2.7019 1.3135 1.9458 1.6945 1.3350 1.9676 1.3640 1.5105 4.9788 4.2207 9.9869 8.5381 10.5011 10.6230 5.3782 5.3855 5.3955 5.9638 5.9754 6.0349 6.1171 6.1322 6.1464 6.2241 6.2174 6.2209 6.2868 6.3925 6.4540 6.7255</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0105 0.5383 0.0001 3.6425 0.3492 0.6305 0.8766 0.0786 0.4374 5.9543 0.8055 4.0152 0.1416 0.0237 0.6766 4.8439 0.6645 0.6401 0.0740 0.8436 1.2165 1.0803 1.0480 0.9868 1.4976 2.8982 17.8961 0.6280 24.8349 0.5790 2.4738 7.3156 29.2721 20.4336 0.0214 32.8020 3.3677 5.0796 0.8967 0.4038 11.1094 2.0318 16.9809 1.2741 7.5145 0.0560 9.3534 3.8551 5.6939 3.6849 4.5659 2.3080 3.5259 0.6473 2.7259 1.8905 4.0177 0.8612 1.1169 6.6404 14.4322 8.1372 3.8593 1.9711 0.0268 16.5366 21.6862 31.2410 18.8426 12.1476 22.7223 5.0022 11.6798 2.8507 3.2949 2.7269 2.4378 45.7629 51.9455 28.1039 33.3512 10.3219 16.8834 36.0442 27.7664 9.6585 14.0900 5.7348 5.2230 21.6737 38.2812 44.0145 7.0567</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.07 -0.11 0.17 0.21 0.00 0.00 0.49 0.11 -0.17 0.21 0.00 0.00 -0.15 0.05 -0.11 -0.16 0.00 0.00 -0.34 -0.05 0.11 -0.16 0.00 0.00 0.22 0.01 -0.12 0.01 -0.01 0.12 0.01 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.21 0.06 0.02 0.13 0.00 0.00 0.05 -0.06 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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00223 -1.0E-5 -0.00223 1.0 0.0 1.0E-5 0.0 1.0</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.93023 0.32985 0.24464</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="92">95.08 142.76 191.12 229.94 251.21 256.00 322.28 405.23 413.43 444.97 466.10 481.86 511.45 595.56 624.92 673.96 691.69 727.98 758.75 771.82 776.44 857.93 871.24 930.15 1009.55 1059.40 1063.98 1108.50 1116.41 1171.10 1187.02 1208.55 1275.19 1302.29 1315.54 1362.77 1378.07 1401.01 1421.04 1439.52 1460.58 1484.09 1491.44 1504.11 1516.79 1588.51 1631.51 1680.64 1691.15 1743.46 1756.64 1802.87 1818.10 1843.00 1870.29 1965.50 1978.08 1996.48 2003.61 2013.02 2018.89 2026.45 2060.66 2098.81 2102.60 2113.31 2117.66 2123.06 2138.02 2152.38 2170.35 2196.64 2264.71 2311.41 2347.46 2353.06 4267.08 4270.27 4274.86 4370.59 4375.16 4393.51 4425.10 4428.69 4434.86 4478.31 4484.05 4486.91 4498.59 4520.98 4540.70 4661.82</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.273389</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.287036</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.287980</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.234077</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-656.260243</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-656.246596</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-656.245652</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-656.299555</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">180.118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">56.881</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">113.449</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.070</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.726</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">178.340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">50.919</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">38.652</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.267</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.470</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.552</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.350</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.927</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.524</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.490</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.366</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.290</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.236</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.564</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.142</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.395</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.845</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.320</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.742</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.293</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.708</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.237</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.643</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.189</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.593</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.169</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.573</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.566</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.040</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.456</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.020</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.440</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.120841e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.082213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">41.635834</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.297168e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.473002</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">7.996883</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.128369e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.108460</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.670419</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.316775e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.500751</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.968532</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000019350</scalar>
                  </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">1.0981 0.6878 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2957</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.2430 -88.5886 -107.1692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1747 0.0002 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7572 5.4117 -13.1689 0.1747 0.0002 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.9531 -5.7665 0.0024 -5.2613 0.3100 0.0053 12.3438 7.0643 0.0016 -0.0054</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3983.5557 -1532.5453 -138.8827 6.9259 -0.0166 -17.5163 -0.0035 -0.0229 0.0006 -918.8972 -793.1408 -319.6680 0.0038 -0.0160 7.4319</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="59">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-656.5336322</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.136E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.74E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.273389</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2870361</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4313059 -0.2717335 -0.0001703</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.63" size="3">0.000023585 -0.000048900 -0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000020727 -0.000002147 -0.000049954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000021882 -0.000002874 0.000050970</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.207504"
                        y3="-0.19293"
                        z3="-0.000016"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.856338"
                        y3="1.270179"
                        z3="-0.000162"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.990755"
                        y3="1.034425"
                        z3="0.000018"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.201192"
                        y3="-1.141657"
                        z3="0.000112"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.950078"
                        y3="-1.44163"
                        z3="-0.000068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.598258"
                        y3="-0.97665"
                        z3="0.000053"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.159834"
                        y3="0.344202"
                        z3="-0.000178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.274562"
                        y3="1.429022"
                        z3="-0.000243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.022701"
                        y3="2.446654"
                        z3="-0.000152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.348241"
                        y3="2.328643"
                        z3="-0.000037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.417714"
                        y3="1.00759"
                        z3="0.000065"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.362466"
                        y3="-1.410206"
                        z3="-0.000063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.339174"
                        y3="-2.838097"
                        z3="-0.000531"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.107226"
                        y3="-0.204412"
                        z3="0.000013"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.505113"
                        y3="-2.195443"
                        z3="0.000209"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.661747"
                        y3="0.558532"
                        z3="-0.000418"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.844416"
                        y3="-2.167768"
                        z3="0.00035"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67606"
                        y3="2.450617"
                        z3="-0.000381"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.50302"
                        y3="3.432136"
                        z3="-0.000247"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9867"
                        y3="3.219994"
                        z3="-0.000033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.959717"
                        y3="1.960664"
                        z3="0.000061"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.901828"
                        y3="-2.364823"
                        z3="-0.000165"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.717105"
                        y3="-3.025701"
                        z3="0.894395"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.143543"
                        y3="-3.59322"
                        z3="-0.001262"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.716324"
                        y3="-3.024767"
                        z3="-0.895106"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.202113"
                        y3="-0.23167"
                        z3="0.000023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.166905"
                        y3="-2.211389"
                        z3="0.888059"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.919794"
                        y3="-3.130739"
                        z3="0.000221"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.167063"
                        y3="-2.211503"
                        z3="-0.887519"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.911509"
                        y3="1.633171"
                        z3="-0.000174"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.138839"
                        y3="0.099801"
                        z3="0.887246"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.138468"
                        y3="0.100306"
                        z3="-0.888549"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.18189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16/c1-11-5-4-6-14-7-8-15-9-12(2)13(3)10-16(15)17(11)14/h4-10H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,16,15,13,12,11,10,9,5,6,8,7,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s7;s3s8;s3;s4s10;s4;s6;s6;s12s13;s7;s8;s5;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
