<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078335</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="0.6264" y3="0.0941" z3="0.3367"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3657"
                        y3="1.2354"
                        z3="0.0906"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.0442"
                        y3="0.4088"
                        z3="-0.1508"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7689"
                        y3="0.9403"
                        z3="0.6374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.0526"
                        y3="-0.6973"
                        z3="0.1633"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4646"
                        y3="-0.2325"
                        z3="-0.0131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.4564"
                        y3="-0.3078"
                        z3="-0.2745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6759"
                        y3="-0.1660"
                        z3="-1.4983"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9046"
                        y3="-1.2750"
                        z3="0.7088"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.2798"
                        y3="-0.8176"
                        z3="-0.1640"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.6583"
                        y3="-0.1262"
                        z3="1.4111"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4116"
                        y3="1.4625"
                        z3="-0.9809"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0084"
                        y3="2.1428"
                        z3="0.5814"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.0219"
                        y3="0.5855"
                        z3="-1.2333"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.3802"
                        y3="1.3434"
                        z3="0.3154"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7011"
                        y3="0.7955"
                        z3="1.7232"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3931"
                        y3="1.8311"
                        z3="0.4905"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7565"
                        y3="-1.6233"
                        z3="-0.3426"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.0565"
                        y3="-0.9017"
                        z3="1.2401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.7924"
                        y3="0.5967"
                        z3="0.2425"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1617"
                        y3="-1.1124"
                        z3="-0.0441"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.4934"
                        y3="-0.1217"
                        z3="-1.3526"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1737"
                        y3="0.7705"
                        z3="-1.7702"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7211"
                        y3="-0.2225"
                        z3="-2.0297"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3029"
                        y3="-0.9881"
                        z3="-1.8602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7629"
                        y3="-1.3181"
                        z3="1.7835"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.4145"
                        y3="-2.1109"
                        z3="0.2414"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.0963</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/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/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-25021.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=000078335.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">000078335</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 3 10 11 4 12 13 5 14 15 6 16 17 7 18 19 8 9 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5321 1.5319 1.0964 1.0972 1.5346 1.0963 1.0974 1.5294 1.0971 1.0971 1.5108 1.0975 1.0976 1.5212 1.0959 1.096 1.5016 1.3422 1.0947 1.0945 1.0947 1.0949 1.0942 1.0954 1.0849 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 3 3 10 1 1 1 4 4 12 1 1 1 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 8 5 5 5 20 20 21 6 6 6 23 23 24 6 6 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">113.2752 109.9609 109.0066 108.5465 109.0228 106.8233 113.0545 109.781 108.867 110.4759 108.1412 106.2678 113.3471 109.1642 108.8568 109.4234 109.0803 106.7565 114.6392 108.7472 108.4358 110.6094 108.09 105.9393 111.357 109.7636 109.8158 109.4401 109.0999 107.2715 117.1464 121.4868 121.3474 111.0324 110.2345 110.9876 108.0718 108.3181 108.0905 110.333 110.8101 111.9667 108.6814 107.436 107.4737 121.3889 121.3829 117.228</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 16 16 17 17 3 3 3 18 18 18 19 19 19 4 4 4 9 9 9 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 26 27 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-177.4062 58.7396 -57.2048 60.9515 -62.9027 -178.8471 -55.8423 -179.6965 64.3591 176.8118 -60.9483 55.2338 -60.7564 61.4835 177.6656 55.2569 177.4968 -66.321 -63.4236 60.9524 175.7132 60.0482 -175.5758 -60.815 175.9612 -59.6629 55.098 -177.0351 61.6173 -56.0806 60.8693 -60.4783 -178.1761 -55.5824 -176.93 65.3722 -58.5106 123.0732 178.1053 -0.3109 62.5429 -115.8734 60.4349 -179.833 -60.1063 -178.0291 -58.2969 61.4297 -60.9379 58.7943 178.5209 -52.6487 67.767 -172.2548 125.7699 -113.8144 6.1638 -0.9009 179.262 -179.2507 0.9121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">145</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 4095 NPrTT= 19944 LenC2= 3877 LenP2D= 13370.</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= 126 RedAO= T EigKep= 2.24D-03 NBF= 126</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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 6 out of a maximum of 145</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="75">0.00168 0.00292 0.00314 0.00360 0.00466 0.00564 0.00682 0.01273 0.02846 0.02857 0.03400 0.03445 0.03458 0.03534 0.03894 0.04777 0.04798 0.04831 0.04880 0.05359 0.05531 0.05614 0.07032 0.07152 0.08408 0.08450 0.08461 0.08617 0.09720 0.12271 0.12283 0.12301 0.12328 0.13012 0.15840 0.15982 0.16000 0.16000 0.16001 0.16008 0.16047 0.16401 0.21653 0.21887 0.21994 0.22011 0.24252 0.24957 0.25038 0.28809 0.29244 0.29561 0.29824 0.31277 0.31964 0.32765 0.33746 0.33977 0.33991 0.33997 0.33999 0.34037 0.34080 0.34099 0.34120 0.34129 0.34227 0.34259 0.34269 0.34293 0.34353 0.35362 0.35407 0.36943 0.59196</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.19413961D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161066 0.00000167 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">2.91875 2.92014 2.09565 2.09829 2.94019 2.09602 2.09594 2.92135 2.09883 2.09880 2.88275 2.09258 2.09972 2.91776 2.09619 2.09616 2.87186 2.57070 2.09129 2.08941 2.09111 2.09381 2.09316 2.08515 2.07251 2.07249 1.97499 1.91009 1.90449 1.91104 1.90948 1.84953 1.98332 1.91028 1.90690 1.91527 1.89254 1.85076 1.97694 1.90715 1.91163 1.90573 1.90557 1.85269 1.99953 1.90196 1.88738 1.90923 1.89612 1.86489 1.97336 1.90419 1.90433 1.91234 1.91241 1.85332 2.03489 2.12515 2.12301 1.93764 1.94706 1.93661 1.88114 1.87718 1.88137 1.93561 1.94362 1.94757 1.86082 1.89022 1.88266 2.12143 2.12550 2.03626 3.12171 0.97394 -1.04555 0.98536 -1.16241 3.10129 -1.03120 3.10422 1.08472 3.12575 -1.02872 0.99399 -1.02162 1.10709 3.12980 0.99827 3.12699 -1.13349 -1.10149 1.04353 3.06458 1.04354 -3.09462 -1.07357 3.05776 -1.08040 0.94065 3.12266 0.99004 -1.02771 0.99315 -1.13946 3.12596 -1.02538 3.12519 1.10743 -1.04553 2.11291 3.09656 -0.02819 1.06677 -2.05798 1.04005 3.13857 -1.04650 -3.11508 -1.01656 1.08155 -1.08823 1.01029 3.10840 -0.94382 1.12544 -3.05284 2.18095 -2.03298 0.07193 -0.01830 3.12121 3.14099 -0.00269</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">0.00002 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00003 -0.00005 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00001 0.00004 0.00000 0.00000 -0.00007 0.00008 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00007 -0.00003 0.00012 -0.00011 0.00008 -0.00001 0.00009 -0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00004 0.00004 -0.00006 -0.00004 0.00007 0.00007 -0.00010 -0.00015 0.00010 0.00004 -0.00005 -0.00003 0.00010 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00007 -0.00005 0.00005 -0.00002 -0.00009 0.00011 0.00003 0.00021 -0.00020 -0.00006 0.00001 -0.00004 0.00003 -0.00038 -0.00047 -0.00052 -0.00026 -0.00036 -0.00040 -0.00042 -0.00052 -0.00056 -0.00220 -0.00223 -0.00220 -0.00227 -0.00230 -0.00226 -0.00218 -0.00222 -0.00218 -0.00003 0.00004 -0.00013 0.00006 0.00013 -0.00004 0.00009 0.00016 -0.00001 -0.00044 -0.00034 -0.00054 -0.00038 -0.00029 -0.00049 -0.00042 -0.00033 -0.00053 -0.00079 -0.00077 -0.00080 -0.00077 -0.00076 -0.00073 -0.00064 -0.00073 -0.00073 -0.00064 -0.00074 -0.00074 -0.00057 -0.00067 -0.00067 -0.00131 -0.00104 -0.00101 -0.00134 -0.00106 -0.00104 0.00021 0.00012 0.00024 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00010 -0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00003 -0.00007 0.00003 -0.00010 0.00005 0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00004 -0.00004 -0.00005 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00005 0.00000 -0.00001 0.00004 0.00001 -0.00009 0.00005 0.00004 -0.00004 0.00004 -0.00004 0.00002 0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00005 0.00001 0.00007 -0.00002 -0.00001 0.00004 0.00018 0.00034 0.00030 0.00019 0.00035 0.00031 0.00017 0.00033 0.00029 0.00004 -0.00003 0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00006 -0.00001 0.00042 0.00041 0.00043 0.00027 0.00026 0.00028 0.00031 0.00030 0.00032 0.00020 0.00023 0.00025 0.00023 0.00027 0.00029 0.00019 0.00023 0.00025 0.00000 -0.00019 0.00006 -0.00013 -0.00001 -0.00021 -0.00009 -0.00007 -0.00007 -0.00015 -0.00012 -0.00012 -0.00013 -0.00010 -0.00010 -0.00105 -0.00114 -0.00104 -0.00086 -0.00095 -0.00085 -0.00004 0.00020 -0.00024 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">0.00002 0.00005 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00002 0.00003 0.00011 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00007 0.00005 -0.00001 0.00000 -0.00004 0.00002 0.00007 -0.00008 -0.00006 0.00011 -0.00008 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00004 -0.00003 0.00002 -0.00005 0.00002 0.00008 0.00000 -0.00011 -0.00004 0.00011 0.00009 -0.00006 -0.00013 0.00006 0.00004 -0.00006 0.00001 0.00011 -0.00011 0.00006 0.00006 -0.00006 0.00001 0.00003 -0.00003 0.00007 -0.00002 -0.00013 0.00010 0.00005 0.00016 -0.00019 0.00002 -0.00001 -0.00005 0.00006 -0.00020 -0.00014 -0.00022 -0.00007 -0.00001 -0.00010 -0.00025 -0.00019 -0.00027 -0.00216 -0.00226 -0.00217 -0.00223 -0.00233 -0.00224 -0.00218 -0.00228 -0.00219 0.00038 0.00045 0.00030 0.00033 0.00040 0.00024 0.00040 0.00047 0.00031 -0.00024 -0.00011 -0.00029 -0.00015 -0.00002 -0.00020 -0.00023 -0.00010 -0.00028 -0.00079 -0.00095 -0.00074 -0.00090 -0.00077 -0.00094 -0.00073 -0.00080 -0.00080 -0.00079 -0.00086 -0.00087 -0.00069 -0.00077 -0.00077 -0.00236 -0.00218 -0.00206 -0.00219 -0.00202 -0.00189 0.00018 0.00032 0.00000 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">2.91877 2.92019 2.09561 2.09828 2.94014 2.09600 2.09595 2.92138 2.09880 2.09881 2.88271 2.09261 2.09975 2.91787 2.09617 2.09613 2.87188 2.57073 2.09130 2.08943 2.09108 2.09381 2.09310 2.08520 2.07251 2.07249 1.97495 1.91010 1.90456 1.91096 1.90942 1.84964 1.98324 1.91029 1.90692 1.91526 1.89255 1.85082 1.97690 1.90713 1.91165 1.90568 1.90559 1.85277 1.99953 1.90186 1.88734 1.90935 1.89621 1.86483 1.97323 1.90425 1.90437 1.91227 1.91242 1.85343 2.03478 2.12521 2.12307 1.93759 1.94707 1.93664 1.88111 1.87725 1.88135 1.93548 1.94372 1.94762 1.86098 1.89003 1.88268 2.12141 2.12545 2.03632 3.12151 0.97380 -1.04577 0.98529 -1.16242 3.10119 -1.03145 3.10403 1.08445 3.12359 -1.03098 0.99182 -1.02385 1.10476 3.12756 0.99609 3.12471 -1.13568 -1.10111 1.04398 3.06488 1.04387 -3.09423 -1.07332 3.05816 -1.07993 0.94097 3.12242 0.98993 -1.02801 0.99300 -1.13949 3.12576 -1.02561 3.12508 1.10715 -1.04632 2.11195 3.09582 -0.02909 1.06600 -2.05891 1.03932 3.13777 -1.04730 -3.11587 -1.01742 1.08069 -1.08893 1.00952 3.10763 -0.94617 1.12326 -3.05490 2.17876 -2.03500 0.07004 -0.01812 3.12153 3.14099 -0.00254</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">0.000026 0.000007 0.007586 0.001611</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.196875e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 3 10 11 4 12 13 5 14 15 6 16 17 7 18 19 8 9 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5445 1.5453 1.109 1.1104 1.5559 1.1092 1.1091 1.5459 1.1107 1.1106 1.5255 1.1073 1.1111 1.544 1.1093 1.1092 1.5197 1.3604 1.1067 1.1057 1.1066 1.108 1.1077 1.1034 1.0967 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">2 2 2 3 3 10 1 1 1 4 4 12 1 1 1 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 8 5 5 5 20 20 21 6 6 6 23 23 24 6 6 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">113.1586 109.4398 109.1192 109.4947 109.4053 105.9701 113.6358 109.4511 109.2571 109.7367 108.4347 106.0407 113.2703 109.2718 109.5284 109.1903 109.1811 106.1513 114.5645 108.9744 108.1388 109.391 108.6396 106.8504 113.0653 109.1022 109.1102 109.5689 109.5732 106.1875 116.5909 121.7624 121.6395 111.0188 111.5585 110.9595 107.7812 107.5545 107.7947 110.9022 111.3613 111.5877 106.617 108.3019 107.8684 121.5489 121.782 116.669</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 2 2 16 16 17 17 3 3 3 18 18 18 19 19 19 4 4 4 9 9 9 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 26 27 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">178.8606 55.8026 -59.9058 56.4571 -66.6009 177.6907 -59.0835 177.8585 62.1501 179.0925 -58.9412 56.9513 -58.5346 63.4317 179.3242 57.1968 179.1631 -64.9445 -63.1109 59.7899 175.5878 59.7904 -177.3088 -61.5109 175.1968 -61.9024 53.8955 178.9152 56.7253 -58.8837 56.9034 -65.2864 179.1045 -58.7501 179.06 63.451 -59.9046 121.0607 177.4196 -1.6152 61.1214 -117.9133 59.5906 179.827 -59.9599 -178.481 -58.2446 61.9685 -62.3511 57.8853 178.0984 -54.0766 64.4828 -174.9149 124.9594 -116.4812 4.1211 -1.0484 178.8322 179.9655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="0.6264" y3="0.0941" z3="0.3367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.3657"
                                 y3="1.2354"
                                 z3="0.0906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.0442"
                                 y3="0.4088"
                                 z3="-0.1508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7689"
                                 y3="0.9403"
                                 z3="0.6374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.0526"
                                 y3="-0.6973"
                                 z3="0.1633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4646"
                                 y3="-0.2325"
                                 z3="-0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.4564"
                                 y3="-0.3078"
                                 z3="-0.2745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6759"
                                 y3="-0.1660"
                                 z3="-1.4983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9046"
                                 y3="-1.2750"
                                 z3="0.7088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.2798"
                                 y3="-0.8176"
                                 z3="-0.1640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.6583"
                                 y3="-0.1262"
                                 z3="1.4111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.4116"
                                 y3="1.4625"
                                 z3="-0.9809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.0084"
                                 y3="2.1428"
                                 z3="0.5814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.0219"
                                 y3="0.5855"
                                 z3="-1.2333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.3802"
                                 y3="1.3434"
                                 z3="0.3154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.7011"
                                 y3="0.7955"
                                 z3="1.7232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.3931"
                                 y3="1.8311"
                                 z3="0.4905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.7565"
                                 y3="-1.6233"
                                 z3="-0.3426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.0565"
                                 y3="-0.9017"
                                 z3="1.2401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.7924"
                                 y3="0.5967"
                                 z3="0.2425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.1617"
                                 y3="-1.1124"
                                 z3="-0.0441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.4934"
                                 y3="-0.1217"
                                 z3="-1.3526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1737"
                                 y3="0.7705"
                                 z3="-1.7702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.7211"
                                 y3="-0.2225"
                                 z3="-2.0297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3029"
                                 y3="-0.9881"
                                 z3="-1.8602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.7629"
                                 y3="-1.3181"
                                 z3="1.7835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.4145"
                                 y3="-2.1109"
                                 z3="0.2414">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.532121 0.000000 1.531943 2.559133 0.000000 2.558112 1.534615 3.929820 0.000000 2.557895 3.927517 1.529375 5.114036 0.000000 3.127828 2.563370 4.556260 1.510830 5.539553 0.000000 3.899229 5.076161 2.519430 6.414334 1.521195 6.926344 0.000000 3.786827 3.134573 4.942216 2.570557 5.988231 1.501629 7.237921 0.000000 3.805372 3.623575 5.297614 2.490475 6.009953 1.342217 7.489104 2.480620 0.000000 1.096371 2.167095 2.148799 2.815959 2.794641 2.810132 4.209049 3.307734 3.333376 0.000000 1.097217 2.155516 2.155568 2.761763 2.759680 3.433970 4.159302 4.425278 3.808835 1.761317 0.000000 2.164725 1.096263 2.798268 2.175741 4.239648 2.832750 5.227847 2.836683 4.069895 2.518773 3.064363 0.000000 2.153828 1.097365 2.772608 2.146611 4.184272 3.480116 5.150020 4.106236 4.492567 3.064840 2.501826 1.754990 0.000000 2.157265 2.806370 1.097054 4.242118 2.158335 4.720879 2.764792 4.764903 5.612808 2.479315 3.059211 2.598992 3.126100 0.000000 2.153374 2.757203 1.097140 4.181053 2.153999 5.105238 2.717545 5.579601 5.910998 3.051463 2.514999 3.080378 2.516989 1.761040 0.000000 2.798500 2.154574 4.205792 1.097509 5.221054 2.157418 6.566802 3.500397 2.600844 3.176095 2.552196 3.069178 2.457909 4.758752 4.351908 0.000000 3.486862 2.150611 4.703598 1.097602 6.012946 2.125364 7.216354 2.832615 3.155494 3.819473 3.740263 2.495441 2.423349 4.900534 4.801344 1.752393 0.000000 2.819262 4.255345 2.161849 5.292607 1.095941 5.413204 2.150544 5.741980 5.768432 2.610573 3.117566 4.468383 4.752824 2.492344 3.062005 5.476159 6.256622 0.000000 2.777253 4.195235 2.162583 5.200067 1.096035 5.700955 2.146264 6.395350 5.996361 3.112657 2.526263 4.748684 4.358185 3.065921 2.520501 5.074311 6.142331 1.765119 0.000000 4.197265 5.199712 2.782552 6.582147 2.169703 7.308690 1.094671 7.706335 7.935018 4.746477 4.356489 5.415527 5.039041 3.139073 2.526180 6.663148 7.294975 3.068490 2.500751 0.000000 4.708460 6.006868 3.470481 7.260250 2.159543 7.676955 1.094492 8.027350 8.102993 4.892262 4.834336 6.210425 6.127322 3.762367 3.727859 7.339036 8.125576 2.476915 2.474961 1.771876 0.000000 4.225399 5.247418 2.779269 6.656151 2.169141 7.086628 1.094670 7.170917 7.765943 4.432998 4.727161 5.167870 5.383636 2.573456 3.065021 6.976649 7.391504 2.508331 3.065155 1.774780 1.772085 0.000000 4.397420 3.400525 5.475378 2.792639 6.682789 2.143883 7.849731 1.094882 3.225202 4.126573 5.060530 2.954836 4.187958 5.226542 5.960180 3.791177 2.616290 6.552526 7.118536 8.218267 8.718006 7.730125 0.000000 3.348259 2.908308 4.255149 2.909950 5.274741 2.149318 6.422578 1.094176 3.163512 2.799747 4.184486 2.377813 3.924749 3.911159 4.977168 3.888571 3.319678 4.985725 5.829097 6.946918 7.218550 6.252090 1.778605 0.000000 4.630003 4.168539 5.784882 3.508545 6.676189 2.164592 7.948836 1.095422 2.615476 3.967607 5.209163 3.890787 5.169976 5.587729 6.516652 4.311351 3.781721 6.278767 7.075401 8.512745 8.658125 7.860700 1.765635 1.765493 0.000000 3.946504 3.890095 5.461860 2.720653 6.068812 2.120208 7.574587 3.479241 1.084858 3.647092 3.641966 4.571898 4.593798 5.968173 5.974142 2.366085 3.424334 5.922603 5.859530 7.945042 8.135215 7.995023 4.142438 4.101973 3.698250 0.000000 4.604344 4.529420 6.024958 3.489217 6.620253 2.120252 8.091254 2.711959 1.084984 3.935076 4.679202 4.824999 5.470449 6.244979 6.746570 3.684920 4.079788 6.217721 6.658334 8.642008 8.638849 8.308588 3.522355 3.404637 2.385342 1.852346 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3307341 0.5489379 0.5381129</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            size="126">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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="126">1.17426 0.81421 0.72561 0.60066 0.86949 0.89210 0.91350 0.04827 0.13616 0.19146 1.17427 0.81421 0.72465 0.61624 0.86274 0.89238 0.91657 0.05625 0.15486 0.18858 1.17427 0.81422 0.72648 0.59564 0.87174 0.88877 0.91128 0.04691 0.13422 0.17967 1.17425 0.81414 0.72434 0.67286 0.87914 0.89846 0.90973 0.12353 0.17523 0.19899 1.17426 0.81426 0.72648 0.58800 0.86573 0.89241 0.91687 0.04652 0.15302 0.19241 1.17448 0.81407 0.76422 0.31257 0.77806 0.88323 0.89231 0.10216 -0.07217 -0.22186 1.17422 0.81433 0.72697 0.66862 0.88491 0.91866 0.91855 0.14950 0.22161 0.22255 1.17417 0.81429 0.72578 0.72517 0.92723 0.93292 0.88737 0.23337 0.25614 0.15645 1.17439 0.81420 0.74856 0.60038 0.81481 0.89829 0.92981 0.29278 0.20432 0.28681 0.51859 0.27203 0.51847 0.29350 0.52029 0.27358 0.51907 0.27871 0.51904 0.29037 0.51882 0.29806 0.51770 0.26806 0.51672 0.27510 0.51934 0.27915 0.51938 0.28097 0.51564 0.27304 0.51621 0.26654 0.51569 0.27300 0.51325 0.26250 0.51373 0.25637 0.51382 0.25757 0.51933 0.25425 0.51929 0.25822</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2453 0.4704 -0.3280</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6237</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.3563 -58.7540 -57.2588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4714 1.9187 0.6776</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9000 0.7024 2.1976 -0.4714 1.9187 0.6776</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.2318 0.9664 6.2909 -7.8751 -1.6040 -3.6119 -5.8967 -0.5939 1.0023 0.1723</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2657.0133 -326.6128 -271.5367 -1.7572 39.2257 3.1594 6.8142 -13.0453 -1.4173 -454.0767 -463.1545 -100.6139 4.7010 4.1114 3.4271</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.631017"
                                 y3="0.134201"
                                 z3="0.422209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.382193"
                                 y3="1.265388"
                                 z3="0.140415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.050075"
                                 y3="0.444098"
                                 z3="-0.105149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.821474"
                                 y3="0.952892"
                                 z3="0.641997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.071516"
                                 y3="-0.676763"
                                 z3="0.195152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.482243"
                                 y3="-0.244887"
                                 z3="-0.033147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.481332"
                                 y3="-0.374242"
                                 z3="-0.357008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.660856"
                                 y3="-0.16329"
                                 z3="-1.540132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.908651"
                                 y3="-1.322884"
                                 z3="0.678662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.265774"
                                 y3="-0.809776"
                                 z3="-0.030909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.676014"
                                 y3="-0.049508"
                                 z3="1.51635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.403045"
                                 y3="1.479996"
                                 z3="-0.94759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.034861"
                                 y3="2.197957"
                                 z3="0.630141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.004841"
                                 y3="0.612526"
                                 z3="-1.202022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.411547"
                                 y3="1.395762"
                                 z3="0.338905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.79352"
                                 y3="0.788647"
                                 z3="1.736738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.451434"
                                 y3="1.851306"
                                 z3="0.467077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.701023"
                                 y3="-1.630094"
                                 z3="-0.234205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.127561"
                                 y3="-0.832699"
                                 z3="1.291948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.885776"
                                 y3="0.559774"
                                 z3="0.077436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.191704"
                                 y3="-1.189394"
                                 z3="-0.125927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.457299"
                                 y3="-0.248059"
                                 z3="-1.456097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.20098"
                                 y3="0.761344"
                                 z3="-1.824697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.683868"
                                 y3="-0.132501"
                                 z3="-2.061132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.225077"
                                 y3="-1.027916"
                                 z3="-1.92948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.778487"
                                 y3="-1.380459"
                                 z3="1.766114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.400691"
                                 y3="-2.175919"
                                 z3="0.195949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.544534 0.000000 1.545273 2.578905 0.000000 2.594855 1.555881 3.975675 0.000000 2.581715 3.962708 1.545914 5.176562 0.000000 3.169139 2.592540 4.584953 1.525487 5.575201 0.000000 3.961138 5.156519 2.577619 6.518025 1.544015 6.972301 0.000000 3.843919 3.171382 4.961952 2.590774 6.011235 1.519725 7.242591 0.000000 3.836419 3.656753 5.322175 2.522390 6.034372 1.360358 7.522258 2.515772 0.000000 1.108968 2.180715 2.182073 2.813611 2.817974 2.805477 4.250524 3.355721 3.292984 0.000000 1.110369 2.177602 2.181960 2.829619 2.806677 3.523308 4.253864 4.526559 3.895257 1.772093 0.000000 2.181008 1.109165 2.792953 2.194668 4.246179 2.852103 5.257767 2.854682 4.096205 2.555519 3.094310 0.000000 2.178466 1.109124 2.821990 2.177685 4.254739 3.520954 5.290243 4.145048 4.545034 3.094160 2.518294 1.772079 0.000000 2.180438 2.815369 1.110650 4.261096 2.179944 4.715437 2.796563 4.741829 5.605817 2.533535 3.097356 2.571994 3.167143 0.000000 2.183749 2.803815 1.110635 4.266903 2.179813 5.174874 2.810911 5.629449 5.984226 3.099274 2.547008 3.095818 2.590993 1.775760 0.000000 2.834549 2.183431 4.276036 1.107347 5.309660 2.162181 6.716386 3.520843 2.611820 3.149639 2.617188 3.101130 2.510695 4.805713 4.472707 0.000000 3.528735 2.175262 4.750922 1.111123 6.080136 2.155273 7.327716 2.851551 3.213922 3.835697 3.807230 2.516953 2.446749 4.917200 4.885952 1.781610 0.000000 2.797954 4.246220 2.177766 5.281338 1.109257 5.368936 2.182142 5.710229 5.691761 2.577729 3.108594 4.451609 4.783945 2.539820 3.093228 5.471366 6.257776 0.000000 2.814973 4.248102 2.177858 5.301294 1.109242 5.794074 2.182186 6.478778 6.087056 3.152824 2.583375 4.777998 4.429873 3.093390 2.527253 5.200350 6.245757 1.773955 0.000000 4.289866 5.315389 2.843926 6.742438 2.198732 7.412651 1.106663 7.751838 8.041079 4.819940 4.490411 5.465264 5.215534 3.152710 2.624700 6.886121 7.460196 3.108985 2.550557 0.000000 4.780400 6.096329 3.540983 7.373178 2.204786 7.732409 1.105667 8.044598 8.141310 4.941449 4.938407 6.253158 6.273975 3.815886 3.824706 7.495033 8.247125 2.531685 2.529483 1.787327 0.000000 4.279555 5.316019 2.845851 6.728095 2.197910 7.083928 1.106570 7.119156 7.744008 4.462686 4.813832 5.183406 5.524028 2.611457 3.179510 7.095188 7.472384 2.547066 3.108337 1.785472 1.787405 0.000000 4.486212 3.472936 5.534535 2.832721 6.744787 2.176863 7.903264 1.107998 3.270515 4.207669 5.181811 3.018977 4.256101 5.245040 6.048481 3.829558 2.646142 6.563710 7.232212 8.309895 8.782274 7.733305 0.000000 3.405408 2.914663 4.254488 2.916148 5.291570 2.182374 6.400950 1.107653 3.228557 2.895102 4.286527 2.341075 3.923418 3.860014 4.986801 3.909522 3.304011 4.980735 5.906206 6.943553 7.220494 6.171981 1.776651 0.000000 4.663735 4.198297 5.772542 3.536410 6.654656 2.181975 7.892319 1.103411 2.643773 3.979724 5.296182 3.900974 5.209165 5.529222 6.541507 4.334791 3.825171 6.193161 7.125428 8.504964 8.609360 7.736354 1.792488 1.787296 0.000000 3.965476 3.922452 5.490505 2.761167 6.098003 2.148168 7.630537 3.525138 1.096726 3.580852 3.710444 4.603164 4.650052 5.971771 6.056466 2.382445 3.498395 5.838547 5.950318 8.084372 8.193917 8.001348 4.202349 4.171739 3.739137 0.000000 4.652152 4.577882 6.055246 3.533036 6.643562 2.150562 8.104201 2.758987 1.096716 3.919283 4.783786 4.864081 5.536075 6.240955 6.823448 3.707517 4.146462 6.141162 6.754519 8.727175 8.654830 8.257960 3.570771 3.495348 2.422024 1.866899 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1596500 0.5418252 0.5306938</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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 4095 NPrTT= 19944 LenC2= 3873 LenP2D= 13324.</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= 126 RedAO= T EigKep= 2.38D-03 NBF= 126</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27.</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">-352.921717151228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.025628843411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103911692183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224029204536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198400361125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.223879397263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000149807273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224542922010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663524747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224658126725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115204715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224663785828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005659104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224818756160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154970332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224818862692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224818866183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224818876329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224818876543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224818876638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.224818876640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-353.224818877</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.516646946237e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.713362045626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.609201945223e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=33103873.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67744 IEndB=       67744 NGot=   402653184 MDV=   370573440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   370573440 LenY=   370557123</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=   8001 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">9.64972558e-02 1.85068050e-01 -1.29038559e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708468 0.001969581 -0.003051244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002827362 -0.001585365 0.001675282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004851903 -0.001683268 0.003468660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313033 0.001748183 -0.000643082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421249 0.004044155 -0.001784788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002383757 0.006164484 -0.000703331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005128820 -0.003782776 0.000126760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002060590 -0.002202329 -0.001346805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003554243 -0.009420760 0.006340497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004180578 -0.006901547 -0.001898968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479044 -0.002554762 0.007688727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000505248 0.001684207 -0.007726367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002981421 0.006652642 0.002631035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000718305 0.002048344 -0.008081373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003417750 0.007476249 0.002718417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158543 -0.003090742 0.005884291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004755927 0.007810684 -0.001656746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003207266 -0.007172156 -0.002352916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001773371 -0.002330732 0.007733374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002762841 0.006185721 0.002686531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007107934 -0.004061287 0.000425912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201542 0.001890902 -0.007085768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001286974 0.007673648 -0.004041335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006469549 0.002189967 -0.005786937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002723653 -0.004771312 -0.000879901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945478 -0.001542197 0.007810330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004381606 -0.006439537 -0.002150256</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.009420760</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004299345</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">-353.228620733826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228666652979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045919153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228773938032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107285053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228773986896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228774009043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228774040045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228774043965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228774044005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228774044009</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">-353.228774044</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.511446918048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.703212137763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.561665827647e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=33103873.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67744 IEndB=       67744 NGot=   402653184 MDV=   370573440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   370573440 LenY=   370557123</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=   8001 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="126">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="126">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="126">-9.905895 -9.890667 -9.887500 -9.885320 -9.884143 -9.882025 -9.880517 -9.876632 -9.876318 -0.735805 -0.711150 -0.675170 -0.628539 -0.610450 -0.569396 -0.519441 -0.507323 -0.460068 -0.418883 -0.399097 -0.396456 -0.384237 -0.367606 -0.359032 -0.354613 -0.330098 -0.327572 -0.318653 -0.315045 -0.292359 -0.286797 -0.275162 -0.273096 -0.267695 -0.265336 -0.206448 -0.010526 0.082058 0.091677 0.102583 0.109634 0.118765 0.130930 0.138074 0.142323 0.146468 0.149976 0.154907 0.160256 0.168774 0.179782 0.180497 0.183124 0.186437 0.193085 0.204341 0.213341 0.223767 0.231407 0.236248 0.246901 0.256763 0.259750 0.268659 0.278855 0.281971 0.299775 0.306197 0.316827 0.319538 0.350183 0.353900 0.359288 0.368611 0.375126 0.398638 0.409805 0.422740 0.451366 0.452302 0.480460 0.497731 0.503159 0.515589 0.522377 0.550743 0.574684 0.592262 0.673451 0.705180 0.754923 0.854341 0.870726 0.904581 0.931603 0.962462 0.978088 1.001956 1.010448 1.016561 1.030611 1.059750 1.082261 1.086624 1.090996 1.119466 1.148374 1.157609 1.161641 1.186555 1.213162 1.221635 1.228204 1.255559 1.328134 1.367859 1.483817 22.406247 22.511279 22.588796 22.622909 22.637044 22.664968 22.683826 22.688498 22.707941</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="126">15.958032 15.957434 15.958349 15.956274 15.958959 15.958417 15.958060 15.956080 15.957760 1.373811 1.368729 1.399215 1.393974 1.414480 1.427191 1.381756 1.180031 1.278708 0.874352 0.942656 0.989094 0.989940 0.985925 1.025809 1.069740 1.186451 1.057137 1.144434 1.158698 1.157974 1.195549 1.156788 1.210643 1.053271 1.396647 1.139977 1.334153 1.021904 0.949404 0.991717 1.068225 1.027580 0.998139 0.958003 1.171789 0.979891 1.001479 1.150038 0.936480 1.225328 1.292658 1.117138 0.849155 0.969915 1.115154 1.146678 1.269865 1.299358 0.982119 1.111935 1.641826 1.437111 1.310941 1.253381 1.367079 1.218112 1.210730 1.261429 1.357104 1.197872 1.684421 1.454877 1.651350 2.008971 1.383709 1.706701 2.054581 2.204808 1.729763 2.019338 2.209762 2.275784 2.511757 1.721918 1.953935 1.883441 1.796639 3.142688 1.769104 1.912150 2.087601 3.053455 3.059019 2.990393 3.118529 3.073929 3.087431 2.687352 2.998980 2.892308 2.809634 2.629397 2.584309 2.569520 2.559569 2.599079 2.641740 2.572282 2.694508 2.547048 2.692361 2.648786 2.671665 2.554032 2.665894 2.724186 2.771409 57.406044 57.414103 57.411588 57.395605 57.399175 57.388561 57.383936 57.371806 57.393957</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.511446918048D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT535.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T11:33:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.365715 -0.400758 -0.343206 -0.570680 -0.369973 0.572918 -0.699930 -0.832892 -0.764352 0.209380 0.188031 0.206131 0.202217 0.190592 0.183122 0.214240 0.208181 0.201505 0.199649 0.211311 0.217252 0.211310 0.224250 0.229893 0.228610 0.226423 0.222490</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.88202 -9.88052 -9.87663 -9.87632 -0.73580 -0.71115 -0.67517 -0.62854 -0.61045 -0.56940 -0.51944 -0.50732 -0.46007 -0.41888 -0.39910 -0.39646 -0.38424 -0.36761 -0.35903 -0.35461 -0.33010 -0.32757 -0.31865 -0.31505 -0.29236 -0.28680 -0.27516 -0.27310 -0.26770 -0.26534 -0.20645</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.01053 0.08206 0.09168 0.10258 0.10963 0.11877 0.13093 0.13807 0.14232 0.14647 0.14998 0.15491 0.16026 0.16877 0.17978 0.18050 0.18312 0.18644 0.19309 0.20434 0.21334 0.22377 0.23141 0.23625 0.24690 0.25676 0.25975 0.26866 0.27885 0.28197 0.29977 0.30620 0.31683 0.31954 0.35018 0.35390 0.35929 0.36861 0.37513 0.39864 0.40981 0.42274 0.45137 0.45230 0.48046 0.49773 0.50316 0.51559 0.52238 0.55074 0.57468 0.59226 0.67345 0.70518 0.75492 0.85434 0.87073 0.90458 0.93160 0.96246 0.97809 1.00196 1.01045 1.01656 1.03061 1.05975 1.08226 1.08662 1.09100 1.11947 1.14837 1.15761 1.16164 1.18655 1.21316 1.22163 1.22820 1.25556 1.32813 1.36786 1.48382 22.40625 22.51128 22.58880 22.62291 22.63704 22.66497 22.68383 22.68850 22.70794</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="126">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="126">-9.90590 -9.89067 -9.88750 -9.88532 -9.88414 -9.88202 -9.88052 -9.87663 -9.87632 -0.73580 -0.71115 -0.67517 -0.62854 -0.61045 -0.56940 -0.51944 -0.50732 -0.46007 -0.41888 -0.39910 -0.39646 -0.38424 -0.36761 -0.35903 -0.35461 -0.33010 -0.32757 -0.31865 -0.31505 -0.29236 -0.28680 -0.27516 -0.27310 -0.26770 -0.26534 -0.20645 -0.01053 0.08206 0.09168 0.10258 0.10963 0.11877 0.13093 0.13807 0.14232 0.14647 0.14998 0.15491 0.16026 0.16877 0.17978 0.18050 0.18312 0.18644 0.19309 0.20434 0.21334 0.22377 0.23141 0.23625 0.24690 0.25676 0.25975 0.26866 0.27885 0.28197 0.29977 0.30620 0.31683 0.31954 0.35018 0.35390 0.35929 0.36861 0.37513 0.39864 0.40981 0.42274 0.45137 0.45230 0.48046 0.49773 0.50316 0.51559 0.52238 0.55074 0.57468 0.59226 0.67345 0.70518 0.75492 0.85434 0.87073 0.90458 0.93160 0.96246 0.97809 1.00196 1.01045 1.01656 1.03061 1.05975 1.08226 1.08662 1.09100 1.11947 1.14837 1.15761 1.16164 1.18655 1.21316 1.22163 1.22820 1.25556 1.32813 1.36786 1.48382 22.40625 22.51128 22.58880 22.62291 22.63704 22.66497 22.68383 22.68850 22.70794</array>
                        <matrix cols="126"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="126">-0.00003 -0.00013 0.00361 -0.00009 -0.00061 0.01612 0.60025 -0.00020 0.00036 -0.04267 -0.05169 -0.04434 0.04705 0.00719 -0.04048 0.04810 0.04820 0.00891 0.00098 0.00263 -0.01039 0.00498 -0.00132 0.00476 0.00577 0.02000 0.00116 -0.00033 -0.00159 0.00144 0.00212 -0.00992 0.01039 -0.00234 0.00001 0.00072 0.00084 -0.03107 -0.02383 0.03291 0.02018 0.01479 -0.00737 -0.03301 -0.00648 -0.00203 0.00597 -0.00825 0.01356 -0.02292 0.03008 -0.02561 -0.00081 -0.01528 -0.01367 -0.00055 0.01023 -0.00744 0.01534 -0.01364 -0.00029 -0.00224 0.00453 0.00850 -0.01326 0.00324 0.00211 -0.01700 0.00836 -0.00027 -0.00398 -0.00628 -0.01104 0.00458 0.00204 -0.02999 0.04348 0.00680 -0.00555 0.00365 -0.01896 -0.00075 -0.04531 -0.00623 0.00382 0.02384 -0.00295 0.00268 0.01923 0.02066 0.00381 -0.03487 0.05273 0.06057 0.00815 0.01171 0.01258 -0.01798 0.06963 0.06573 0.01765 0.04475 -0.01808 0.00871 0.00999 0.01962 -0.00372 0.00164 -0.01701 0.01853 0.00372 -0.00701 -0.01933 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="126">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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="126">1.17430 0.81424 0.72419 0.61427 0.86184 0.88764 0.90531 0.04922 0.13990 0.18604 1.17432 0.81423 0.72333 0.63108 0.85211 0.88638 0.90934 0.05764 0.16047 0.18669 1.17432 0.81424 0.72513 0.61064 0.86373 0.88207 0.90340 0.05147 0.13613 0.17666 1.17429 0.81417 0.72256 0.68885 0.86957 0.88999 0.90430 0.12376 0.16902 0.19396 1.17431 0.81428 0.72467 0.60648 0.85722 0.88511 0.90659 0.05189 0.15394 0.18149 1.17452 0.81410 0.76365 0.33825 0.76798 0.87956 0.88298 0.11655 -0.07859 -0.21496 1.17427 0.81436 0.72506 0.68401 0.87661 0.91317 0.90866 0.15453 0.22509 0.21959 1.17422 0.81431 0.72380 0.73779 0.91968 0.92690 0.87793 0.23483 0.25823 0.15723 1.17442 0.81424 0.74813 0.61100 0.80538 0.89363 0.92214 0.29471 0.19839 0.27972 0.51292 0.28013 0.51313 0.30233 0.51504 0.28752 0.51426 0.28539 0.51338 0.30387 0.51332 0.30371 0.51359 0.27760 0.51111 0.28625 0.51398 0.29069 0.51411 0.29116 0.51091 0.27997 0.51137 0.27367 0.51096 0.27998 0.50821 0.26995 0.50868 0.26405 0.51061 0.26295 0.51391 0.26600 0.51390 0.26858</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.356948 -0.395577 -0.337795 -0.550459 -0.355984 0.555964 -0.695345 -0.824909 -0.741759 0.206947 0.184546 0.197438 0.200350 0.182752 0.182969 0.208809 0.202640 0.195334 0.194729 0.209121 0.214954 0.209065 0.221839 0.227269 0.226446 0.220092 0.217513</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">9.16067352e-02 1.86521775e-01 -1.23890182e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2328 0.4741 -0.3149</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6149</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4314 -58.7775 -57.4496</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3152 1.8113 0.5081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8785 0.7753 2.1033 -0.3152 1.8113 0.5081</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.4327 0.5421 5.6992 -8.3311 -1.2697 -3.5491 -6.5907 -0.6543 0.8785 0.2870</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2681.1438 -339.7507 -283.4828 1.1614 37.9137 7.9968 3.9817 -11.9508 -4.7006 -459.9137 -471.2776 -105.3821 3.2526 4.6360 4.7080</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">-353.228774</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.866E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.432E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.140126,0.5764092,1.5637168,-0.234314,1.3466232,0.3777677</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H18)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0916067 0.1865218 -0.1238902</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="0.63101712"
                        y3="0.13420149"
                        z3="0.4222086">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025473 -0.000024013 0.000020610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011360 0.000016514 0.000004944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012871 0.000027765 -0.000012861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027753 -0.000026869 -0.000026611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037394 -0.000033710 0.000034271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007410 -0.000000518 0.000013093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000017654 0.000017343 -0.000030138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041089 0.000025873 -0.000011199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014941 -0.000009380 0.000009968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005592 0.000006687 -0.000013087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008740 -0.000010290 -0.000004010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003945 -0.000001250 0.000007413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004791 0.000001715 0.000012179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001757 -0.000011287 0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002594 0.000002821 0.000003813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006144 0.000005984 0.000012664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000965 0.000011446 0.000005972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007748 0.000005918 -0.000014112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002795 -0.000005357 -0.000009236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003116 -0.000001603 0.000006383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002345 -0.000005273 -0.000002585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000210 -0.000006195 0.000002138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018813 -0.000001632 0.000010026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009295 0.000011147 0.000005859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006668 0.000002197 -0.000012051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002763 -0.000000886 -0.000005106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001725 0.000002855 -0.000011518</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.38219333"
                        y3="1.26538795"
                        z3="0.14041544"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.0500752"
                        y3="0.44409827"
                        z3="-0.10514861"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.82147368"
                        y3="0.95289221"
                        z3="0.64199654"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.07151552"
                        y3="-0.67676316"
                        z3="0.19515226"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.48224263"
                        y3="-0.24488699"
                        z3="-0.03314728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.48133152"
                        y3="-0.37424231"
                        z3="-0.35700814"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.66085587"
                        y3="-0.16328994"
                        z3="-1.54013224"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90865055"
                        y3="-1.32288355"
                        z3="0.67866216"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.26577443"
                        y3="-0.80977587"
                        z3="-0.03090879"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.67601433"
                        y3="-0.04950787"
                        z3="1.51634992"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.40304456"
                        y3="1.47999616"
                        z3="-0.9475903"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.03486089"
                        y3="2.19795675"
                        z3="0.63014125"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.00484121"
                        y3="0.61252581"
                        z3="-1.2020216"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.4115466"
                        y3="1.39576185"
                        z3="0.33890546"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79351982"
                        y3="0.78864726"
                        z3="1.73673826"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.45143408"
                        y3="1.85130635"
                        z3="0.46707715"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.70102337"
                        y3="-1.63009432"
                        z3="-0.23420476"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.1275611"
                        y3="-0.83269904"
                        z3="1.29194834"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.88577568"
                        y3="0.55977398"
                        z3="0.07743594"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.19170369"
                        y3="-1.18939444"
                        z3="-0.12592654"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.45729895"
                        y3="-0.24805903"
                        z3="-1.45609698"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.20098033"
                        y3="0.76134372"
                        z3="-1.8246969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.68386771"
                        y3="-0.13250071"
                        z3="-2.06113236"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.22507727"
                        y3="-1.02791643"
                        z3="-1.92948007"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.77848739"
                        y3="-1.38045896"
                        z3="1.76611388"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.40069059"
                        y3="-2.17591922"
                        z3="0.19594936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.0963</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078335</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H18)]</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="0.63102"
                        y3="0.1342"
                        z3="0.42221"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.38219"
                        y3="1.26539"
                        z3="0.14042"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.05008"
                        y3="0.4441"
                        z3="-0.10515"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.82147"
                        y3="0.95289"
                        z3="0.6420"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.07152"
                        y3="-0.67676"
                        z3="0.19515"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.48224"
                        y3="-0.24489"
                        z3="-0.03315"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.48133"
                        y3="-0.37424"
                        z3="-0.35701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.66086"
                        y3="-0.16329"
                        z3="-1.54013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90865"
                        y3="-1.32288"
                        z3="0.67866"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.26577"
                        y3="-0.80978"
                        z3="-0.03091"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.67601"
                        y3="-0.04951"
                        z3="1.51635"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.40305"
                        y3="1.4800"
                        z3="-0.94759"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.03486"
                        y3="2.19796"
                        z3="0.63014"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.00484"
                        y3="0.61253"
                        z3="-1.20202"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.41155"
                        y3="1.39576"
                        z3="0.33891"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79352"
                        y3="0.78865"
                        z3="1.73674"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.45143"
                        y3="1.85131"
                        z3="0.46708"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.70102"
                        y3="-1.63009"
                        z3="-0.23421"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.12756"
                        y3="-0.8327"
                        z3="1.29195"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.88578"
                        y3="0.55977"
                        z3="0.07744"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1917"
                        y3="-1.18939"
                        z3="-0.12593"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.4573"
                        y3="-0.24806"
                        z3="-1.4561"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.20098"
                        y3="0.76134"
                        z3="-1.8247"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.68387"
                        y3="-0.1325"
                        z3="-2.06113"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.22508"
                        y3="-1.02792"
                        z3="-1.92948"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.77849"
                        y3="-1.38046"
                        z3="1.76611"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.40069"
                        y3="-2.17592"
                        z3="0.19595"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.0963</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/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/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-25490.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=000078335-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">000078335</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000165 0.000039 0.069666 0.020220</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.323697e-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">442.6720702303</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="0.631017"
                                 y3="0.134201"
                                 z3="0.422209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.382193"
                                 y3="1.265388"
                                 z3="0.140415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.050075"
                                 y3="0.444098"
                                 z3="-0.105149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.821474"
                                 y3="0.952892"
                                 z3="0.641997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.071516"
                                 y3="-0.676763"
                                 z3="0.195152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.482243"
                                 y3="-0.244887"
                                 z3="-0.033147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.481332"
                                 y3="-0.374242"
                                 z3="-0.357008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.660856"
                                 y3="-0.16329"
                                 z3="-1.540132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.908651"
                                 y3="-1.322884"
                                 z3="0.678662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.265774"
                                 y3="-0.809776"
                                 z3="-0.030909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.676014"
                                 y3="-0.049508"
                                 z3="1.51635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.403045"
                                 y3="1.479996"
                                 z3="-0.94759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.034861"
                                 y3="2.197957"
                                 z3="0.630141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.004841"
                                 y3="0.612526"
                                 z3="-1.202022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.411547"
                                 y3="1.395762"
                                 z3="0.338905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.79352"
                                 y3="0.788647"
                                 z3="1.736738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.451434"
                                 y3="1.851306"
                                 z3="0.467077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.701023"
                                 y3="-1.630094"
                                 z3="-0.234205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.127561"
                                 y3="-0.832699"
                                 z3="1.291948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.885776"
                                 y3="0.559774"
                                 z3="0.077436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.191704"
                                 y3="-1.189394"
                                 z3="-0.125927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.457299"
                                 y3="-0.248059"
                                 z3="-1.456097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.20098"
                                 y3="0.761344"
                                 z3="-1.824697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.683868"
                                 y3="-0.132501"
                                 z3="-2.061132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.225077"
                                 y3="-1.027916"
                                 z3="-1.92948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.778487"
                                 y3="-1.380459"
                                 z3="1.766114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.400691"
                                 y3="-2.175919"
                                 z3="0.195949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.544534 0.000000 1.545273 2.578904 0.000000 2.594855 1.555882 3.975675 0.000000 2.581715 3.962708 1.545915 5.176562 0.000000 3.169139 2.592540 4.584953 1.525487 5.575202 0.000000 3.961139 5.156519 2.577620 6.518026 1.544014 6.972302 0.000000 3.843919 3.171382 4.961952 2.590774 6.011236 1.519725 7.242592 0.000000 3.836419 3.656754 5.322175 2.522391 6.034373 1.360358 7.522259 2.515772 0.000000 1.108968 2.180715 2.182073 2.813611 2.817975 2.805477 4.250525 3.355721 3.292984 0.000000 1.110369 2.177602 2.181960 2.829619 2.806678 3.523308 4.253865 4.526558 3.895257 1.772093 0.000000 2.181008 1.109165 2.792953 2.194668 4.246180 2.852103 5.257768 2.854681 4.096205 2.555519 3.094309 0.000000 2.178467 1.109124 2.821991 2.177685 4.254740 3.520954 5.290243 4.145048 4.545035 3.094160 2.518295 1.772079 0.000000 2.180439 2.815368 1.110650 4.261096 2.179944 4.715437 2.796564 4.741828 5.605817 2.533536 3.097356 2.571994 3.167143 0.000000 2.183750 2.803815 1.110635 4.266903 2.179813 5.174875 2.810911 5.629449 5.984227 3.099274 2.547009 3.095819 2.590994 1.775760 0.000000 2.834549 2.183431 4.276036 1.107346 5.309660 2.162181 6.716387 3.520843 2.611820 3.149639 2.617188 3.101129 2.510696 4.805713 4.472708 0.000000 3.528734 2.175262 4.750922 1.111123 6.080136 2.155272 7.327716 2.851551 3.213922 3.835696 3.807230 2.516953 2.446749 4.917200 4.885953 1.781610 0.000000 2.797953 4.246219 2.177765 5.281337 1.109258 5.368936 2.182142 5.710228 5.691761 2.577729 3.108594 4.451608 4.783945 2.539820 3.093227 5.471366 6.257776 0.000000 2.814973 4.248102 2.177858 5.301294 1.109242 5.794075 2.182186 6.478777 6.087056 3.152824 2.583375 4.777998 4.429873 3.093390 2.527253 5.200350 6.245757 1.773955 0.000000 4.289867 5.315388 2.843927 6.742438 2.198731 7.412652 1.106663 7.751839 8.041080 4.819940 4.490411 5.465264 5.215534 3.152710 2.624700 6.886121 7.460196 3.108985 2.550557 0.000000 4.780400 6.096328 3.540983 7.373179 2.204786 7.732410 1.105667 8.044598 8.141310 4.941450 4.938408 6.253158 6.273975 3.815887 3.824706 7.495033 8.247125 2.531686 2.529484 1.787327 0.000000 4.279555 5.316019 2.845851 6.728096 2.197909 7.083928 1.106570 7.119156 7.744008 4.462686 4.813832 5.183406 5.524028 2.611458 3.179510 7.095188 7.472384 2.547066 3.108337 1.785472 1.787404 0.000000 4.486212 3.472936 5.534534 2.832721 6.744787 2.176864 7.903264 1.107998 3.270515 4.207669 5.181810 3.018976 4.256101 5.245040 6.048481 3.829557 2.646141 6.563709 7.232211 8.309895 8.782274 7.733304 0.000000 3.405408 2.914663 4.254488 2.916148 5.291570 2.182374 6.400951 1.107653 3.228556 2.895101 4.286526 2.341075 3.923418 3.860014 4.986802 3.909521 3.304011 4.980734 5.906206 6.943554 7.220494 6.171981 1.776651 0.000000 4.663734 4.198297 5.772542 3.536410 6.654656 2.181975 7.892319 1.103411 2.643773 3.979723 5.296181 3.900974 5.209164 5.529221 6.541507 4.334791 3.825170 6.193160 7.125428 8.504964 8.609360 7.736354 1.792488 1.787296 0.000000 3.965475 3.922452 5.490505 2.761166 6.098003 2.148168 7.630537 3.525138 1.096727 3.580851 3.710443 4.603164 4.650052 5.971771 6.056466 2.382445 3.498395 5.838546 5.950317 8.084372 8.193917 8.001348 4.202350 4.171738 3.739137 0.000000 4.652152 4.577882 6.055246 3.533036 6.643563 2.150562 8.104202 2.758987 1.096715 3.919283 4.783786 4.864080 5.536075 6.240955 6.823449 3.707517 4.146461 6.141162 6.754519 8.727176 8.654830 8.257960 3.570771 3.495347 2.422024 1.866899 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H18</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="-0.540843"
                                 y3="0.165792"
                                 z3="-0.429359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.479066"
                                 y3="1.268389"
                                 z3="-0.069287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.955593"
                                 y3="0.44116"
                                 z3="0.127886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.914165"
                                 y3="0.98841"
                                 z3="-0.601141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.983784"
                                 y3="-0.649717"
                                 z3="-0.249819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.573054"
                                 y3="-0.25942"
                                 z3="-0.021575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.389193"
                                 y3="-0.383604"
                                 z3="0.331552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.760173"
                                 y3="-0.291919"
                                 z3="1.486236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.99065"
                                 y3="-1.282719"
                                 z3="-0.814699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.177504"
                                 y3="-0.811053"
                                 z3="-0.050453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.59259"
                                 y3="0.06492"
                                 z3="-1.533925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.506778"
                                 y3="1.400634"
                                 z3="1.031617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.133387"
                                 y3="2.236531"
                                 z3="-0.485656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.903664"
                                 y3="0.526588"
                                 z3="1.234028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.315076"
                                 y3="1.424974"
                                 z3="-0.241427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.879547"
                                 y3="0.90692"
                                 z3="-1.704942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.549186"
                                 y3="1.868518"
                                 z3="-0.36291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.615367"
                                 y3="-1.634128"
                                 z3="0.104662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.046466"
                                 y3="-0.722649"
                                 z3="-1.354884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.791676"
                                 y3="0.58207"
                                 z3="-0.029256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.104543"
                                 y3="-1.176134"
                                 z3="0.044029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.358646"
                                 y3="-0.340379"
                                 z3="1.436855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.306073"
                                 y3="0.60648"
                                 z3="1.836282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.786164"
                                 y3="-0.29624"
                                 z3="2.013666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.322506"
                                 y3="-1.185682"
                                 z3="1.806368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.854354"
                                 y3="-1.25796"
                                 z3="-1.902642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.481361"
                                 y3="-2.171631"
                                 z3="-0.400184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">108.0963</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1596502 0.5418251 0.5306937</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= 4095 NPrTT= 19944 LenC2= 3873 LenP2D= 13324.</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= 126 RedAO= T EigKep= 2.38D-03 NBF= 126</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27.</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">-352.946042240207</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.041379009661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095336769455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228190540467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186811530806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228287945686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097405219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228725377867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437432180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228731219483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005841616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228735293064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004073582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228749272700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013979636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228749409743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228749407080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228749423637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228749426042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228749426068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-353.228749426074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-353.228749426</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.511448655999e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.703212338631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.561666533752e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=33104089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67960 IEndB=       67960 NGot=   402653184 MDV=   370573224</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   370573224 LenY=   370556907</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=   8001 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652784 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=33096946.</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= 8001 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 3.86D-15 1.19D-09 XBig12= 1.02D+02 5.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 3.86D-15 1.19D-09 XBig12= 9.78D+00 8.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 3.86D-15 1.19D-09 XBig12= 1.58D-02 1.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 3.86D-15 1.19D-09 XBig12= 1.88D-06 1.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.86D-15 1.19D-09 XBig12= 5.62D-11 7.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.86D-15 1.19D-09 XBig12= 2.56D-15 7.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 350 with 84 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 97.22 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">106.931 -6.752 94.191 -3.032 6.419 90.543</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">136.297 -16.426 162.826 -6.649 19.653 154.967</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">PT699.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T11:36:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.90588 -9.89066 -9.88749 -9.88531 -9.88414 -9.88203 -9.88052 -9.87663 -9.87632 -0.73580 -0.71115 -0.67517 -0.62854 -0.61045 -0.56940 -0.51944 -0.50732 -0.46006 -0.41888 -0.39909 -0.39645 -0.38423 -0.36761 -0.35903 -0.35461 -0.33010 -0.32757 -0.31865 -0.31504 -0.29236 -0.28680 -0.27516 -0.27310 -0.26770 -0.26534 -0.20644</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.01052 0.08206 0.09168 0.10258 0.10964 0.11877 0.13094 0.13807 0.14232 0.14647 0.14998 0.15491 0.16026 0.16878 0.17979 0.18051 0.18313 0.18644 0.19309 0.20434 0.21334 0.22378 0.23141 0.23625 0.24690 0.25677 0.25976 0.26866 0.27886 0.28197 0.29978 0.30620 0.31684 0.31955 0.35019 0.35390 0.35929 0.36861 0.37514 0.39864 0.40983 0.42274 0.45138 0.45232 0.48047 0.49773 0.50316 0.51560 0.52239 0.55075 0.57471 0.59227 0.67347 0.70518 0.75496 0.85435 0.87073 0.90458 0.93161 0.96246 0.97809 1.00196 1.01045 1.01656 1.03062 1.05975 1.08226 1.08662 1.09100 1.11947 1.14838 1.15761 1.16164 1.18655 1.21316 1.22163 1.22821 1.25557 1.32813 1.36786 1.48382 22.40626 22.51128 22.58880 22.62291 22.63705 22.66497 22.68383 22.68849 22.70795</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.357079 -0.395319 -0.337777 -0.550619 -0.356003 0.556137 -0.695333 -0.824914 -0.741780 0.206956 0.184549 0.197371 0.200334 0.182749 0.182974 0.208812 0.202635 0.195339 0.194734 0.209121 0.214953 0.209060 0.221822 0.227234 0.226437 0.220086 0.217519</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.034426 0.002387 0.027947 -0.139172 0.034071 0.556137 -0.062199 -0.149422 -0.304175</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">-9.01147187e-02 1.77042631e-01 1.38015398e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06930745e+02 -6.75158959e+00 9.41913791e+01 -3.03181068e+00 6.41887945e+00 9.05431626e+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">-26.1109 -5.8034 0.0003 0.0005 0.0006 7.7377 41.7174 54.2399 57.1516</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="27">6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="27">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">126.14085</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">571.18387 3330.85564 3400.72093</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00105 0.00221 -0.00108 0.9999 0.01378 -0.00219 -0.01378 0.9999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.15164 0.02600 0.02547</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.15965 0.54183 0.53069</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">645791.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="75">58.99 76.83 82.15 141.40 188.24 192.54 241.11 325.12 340.75 437.42 497.32 558.37 603.51 635.81 785.31 1003.65 1034.26 1055.15 1116.24 1213.21 1242.66 1277.80 1347.92 1351.05 1392.01 1423.15 1460.36 1472.40 1507.65 1544.60 1549.05 1589.10 1601.53 1711.12 1732.25 1795.99 1814.36 1845.50 1852.28 1860.24 1884.13 1903.50 1943.09 1953.95 2000.87 2004.17 2053.27 2091.00 2101.98 2106.41 2112.35 2117.30 2124.63 2125.41 2133.40 2142.21 2398.77 4244.18 4247.69 4257.45 4262.72 4269.58 4274.94 4276.88 4298.78 4320.68 4342.11 4357.10 4367.38 4376.25 4413.38 4416.81 4437.42 4438.19 4585.12</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.245969</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.258062</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.259006</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.206972</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-352.982780</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-352.970688</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-352.969744</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-353.021778</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">161.936</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">43.337</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">109.515</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">40.410</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">30.249</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">160.159</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">37.376</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">38.855</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.210</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.687</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.555</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</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">3.488</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.934</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.890</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.462</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.911</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.827</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.395</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.584</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.186</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.496</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.007</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.428</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.894</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.379</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.821</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.149</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.553</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.630621e-95</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-95.200232</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-219.206634</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.865767e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.937401</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">41.302392</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.170751e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.232364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.745379</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">0.556851e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.745739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.835223</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.910537e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.959298</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.721790</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2290 0.4500 0.3508</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6148</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4512 -58.6980 -57.5701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2324 1.8921 -0.6210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8781 0.8751 2.0030 0.2324 1.8921 -0.6210</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.7248 1.0368 -2.1219 2.8979 -1.2940 5.2102 1.1996 -0.2133 0.4898 0.3376</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2681.3626 -338.2018 -281.8874 1.0247 46.1952 -4.6874 -5.6090 -6.9544 2.1705 -458.4412 -471.7847 -106.6534 -2.4212 6.4606 -1.5634</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="90">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="36">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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                        y3="-0.16329"
                        z3="-1.540132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.908651"
                        y3="-1.322884"
                        z3="0.678662"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.265774"
                        y3="-0.809776"
                        z3="-0.030909"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.676014"
                        y3="-0.049508"
                        z3="1.51635"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.403045"
                        y3="1.479996"
                        z3="-0.94759"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.034861"
                        y3="2.197957"
                        z3="0.630141"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.004841"
                        y3="0.612526"
                        z3="-1.202022"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.411547"
                        y3="1.395762"
                        z3="0.338905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79352"
                        y3="0.788647"
                        z3="1.736738"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.451434"
                        y3="1.851306"
                        z3="0.467077"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.701023"
                        y3="-1.630094"
                        z3="-0.234205"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.127561"
                        y3="-0.832699"
                        z3="1.291948"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.885776"
                        y3="0.559774"
                        z3="0.077436"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.191704"
                        y3="-1.189394"
                        z3="-0.125927"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.457299"
                        y3="-0.248059"
                        z3="-1.456097"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.20098"
                        y3="0.761344"
                        z3="-1.824697"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.683868"
                        y3="-0.132501"
                        z3="-2.061132"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.225077"
                        y3="-1.027916"
                        z3="-1.92948"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.778487"
                        y3="-1.380459"
                        z3="1.766114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.400691"
                        y3="-2.175919"
                        z3="0.195949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.0963</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h2,4-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,5,3,1,2,4,6/CRV:2.3,9.3/rA:27CCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
