<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.5838"
                        y3="-0.7731"
                        z3="0.6976"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.3086"
                        y3="-0.1597"
                        z3="0.1557"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.1171"
                        y3="-0.4008"
                        z3="-0.6317"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8102"
                        y3="-0.8829"
                        z3="-0.0662"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.5054"
                        y3="-1.2730"
                        z3="-0.4075"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.0525"
                        y3="0.0783"
                        z3="0.4667"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2926"
                        y3="1.2643"
                        z3="-0.1786"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2894"
                        y3="2.1469"
                        z3="-0.0359"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.3233"
                        y3="-1.6306"
                        z3="1.3327"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.1154"
                        y3="-0.0843"
                        z3="1.3629"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.5875"
                        y3="-1.2437"
                        z3="-1.1539"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.9899"
                        y3="0.3697"
                        z3="-1.3979"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7871"
                        y3="-1.9425"
                        z3="0.1860"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.8364"
                        y3="-0.4527"
                        z3="-1.0526"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.3952"
                        y3="-1.7396"
                        z3="0.0272"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0059"
                        y3="-2.0195"
                        z3="-1.0341"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.0164"
                        y3="0.3720"
                        z3="0.0387"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2384"
                        y3="-0.7116"
                        z3="1.2025"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.6410"
                        y3="0.9450"
                        z3="0.9943"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6288"
                        y3="1.6914"
                        z3="-0.5631"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1358"
                        y3="3.1854"
                        z3="-0.3124"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2692"
                        y3="1.8812"
                        z3="0.3418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.0856</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/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,3,7,1,4,2/CRV:2.3,5.3,7.3,8.3/rA:22CC3CC3CCC3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3;s2;s7;s1;s1;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-342.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=000016384.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">000016384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 5 9 10 4 7 4 6 11 12 13 14 15 16 17 18 19 8 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.5153 1.5233 1.0984 1.0953 1.3505 1.4628 1.5034 1.5202 1.0975 1.094 1.0894 1.0948 1.0947 1.0952 1.0948 1.0954 1.0949 1.339 1.0859 1.0856 1.0832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">2 2 2 5 5 9 1 1 4 4 4 4 6 6 11 2 2 3 1 1 1 14 14 15 3 3 3 17 17 18 2 2 8 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 9 10 9 10 10 4 7 7 6 11 12 11 12 12 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 20 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">112.4915 108.8576 111.7838 107.8634 110.6951 104.7641 122.6255 119.013 118.3381 111.3568 107.7755 112.8428 108.7908 110.8308 104.9221 127.6053 117.7243 114.6704 111.3765 110.0932 111.2737 107.9141 108.1487 107.9015 110.1103 111.2542 111.4923 107.8567 107.8738 108.1139 127.5288 118.2339 114.2132 119.8726 123.2888 116.837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 9 9 10 10 2 2 2 9 9 9 10 10 10 1 1 7 7 1 1 4 4 6 6 11 11 12 12 4 4 4 11 11 11 12 12 12 2 2 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 4 4 4 4 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">4 7 4 7 4 7 14 15 16 14 15 16 14 15 16 3 13 3 13 8 20 8 20 2 13 2 13 2 13 17 18 19 17 18 19 17 18 19 21 22 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">90.0007 -88.2091 -29.4877 152.3025 -144.7334 37.0568 62.3678 -177.9684 -58.3865 -177.5671 -57.9033 61.6786 -63.4899 56.1739 175.7558 -178.2225 1.7544 -0.0012 179.9757 -1.713 -179.8144 179.9999 1.8985 -90.0021 90.0204 150.7517 -29.2258 35.3809 -144.5966 -176.866 -57.3413 63.4347 -58.2263 61.2983 -177.9257 56.6387 176.1634 -63.0606 -179.0658 1.4124 -0.8999 179.5784</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2851 LenP2D= 10252.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 108 RedAO= T EigKep= 1.81D-03 NBF= 108</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 109</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00023 0.00289 0.00470 0.00508 0.01070 0.01535 0.01672 0.02362 0.02889 0.03064 0.03448 0.04186 0.04590 0.05152 0.05560 0.05598 0.05629 0.05650 0.05719 0.09137 0.09470 0.12612 0.12993 0.13778 0.15764 0.15946 0.16001 0.16012 0.16031 0.16041 0.16102 0.16191 0.16736 0.20774 0.21670 0.21803 0.23019 0.24345 0.29786 0.30071 0.30316 0.32718 0.33252 0.33866 0.33958 0.34205 0.34232 0.34249 0.34273 0.34300 0.34365 0.34487 0.34804 0.35151 0.35414 0.35799 0.37158 0.38434 0.58412 0.60191</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.25343528D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089047 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">2.88852 2.93487 2.09083 2.09338 2.59921 2.78887 2.86132 2.93396 2.09848 2.08657 2.08351 2.08612 2.08987 2.08801 2.08933 2.09008 2.08746 2.58109 2.07586 2.07015 2.07064 1.97273 1.90482 1.92041 1.89861 1.90601 1.85759 2.08160 2.07029 2.13120 1.95561 1.89852 1.94975 1.89133 1.90948 1.85551 2.25337 2.04156 1.98816 1.94391 1.93487 1.92821 1.88800 1.87916 1.88766 1.93608 1.93691 1.93372 1.88365 1.89071 1.88080 2.20674 2.03049 2.04590 2.11228 2.13947 2.03142 1.77382 -1.35306 -0.34130 2.81501 -2.37353 0.78278 1.01159 3.11481 -1.07601 3.13022 -1.04975 1.04262 -1.13228 0.97094 3.06331 -3.12173 0.03560 0.00461 -3.12124 -0.06912 3.08477 3.08763 -0.04167 -2.09958 1.02667 2.09297 -1.06397 0.05013 -3.10681 -3.08499 -0.99114 1.09757 -0.99016 1.10369 -3.09078 1.02594 3.11979 -1.07468 -3.12528 0.00958 0.00392 3.13878</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00005 0.00002 -0.00007 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">-0.00003 -0.00009 0.00002 0.00004 -0.00003 0.00005 0.00012 0.00000 0.00000 0.00003 0.00001 0.00003 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00015 0.00002 -0.00012 0.00006 -0.00002 -0.00009 0.00011 0.00006 -0.00017 -0.00008 0.00006 -0.00004 0.00001 0.00004 0.00002 -0.00011 0.00006 0.00004 0.00003 0.00002 0.00007 -0.00005 -0.00003 -0.00004 0.00006 -0.00007 0.00009 0.00001 -0.00006 -0.00004 0.00004 -0.00009 0.00005 -0.00002 0.00002 0.00000 0.00019 0.00032 0.00001 0.00014 0.00017 0.00030 0.00028 0.00024 0.00025 0.00044 0.00040 0.00041 0.00035 0.00032 0.00033 -0.00055 -0.00026 -0.00069 -0.00040 0.00017 -0.00020 0.00031 -0.00007 0.00224 0.00195 0.00224 0.00195 0.00220 0.00191 0.00022 0.00023 0.00019 0.00026 0.00026 0.00022 0.00030 0.00031 0.00027 -0.00038 -0.00019 0.00000 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00006 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00013 -0.00004 -0.00010 0.00004 -0.00003 -0.00001 0.00007 -0.00003 -0.00004 -0.00012 0.00009 0.00001 0.00015 -0.00010 -0.00002 -0.00009 0.00003 0.00007 0.00008 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00010 0.00002 0.00003 0.00005 -0.00008 0.00005 0.00003 0.00003 -0.00004 0.00001 0.00072 0.00091 0.00061 0.00079 0.00069 0.00088 0.00004 0.00006 0.00000 0.00011 0.00012 0.00007 0.00010 0.00012 0.00006 0.00012 -0.00005 -0.00007 -0.00025 -0.00044 -0.00019 -0.00025 0.00000 -0.00186 -0.00169 -0.00203 -0.00186 -0.00207 -0.00190 -0.00002 0.00001 0.00001 0.00012 0.00015 0.00015 0.00012 0.00015 0.00015 0.00048 -0.00002 0.00022 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">-0.00003 -0.00007 0.00003 0.00002 -0.00005 0.00001 0.00013 -0.00006 -0.00002 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00028 -0.00002 -0.00023 0.00010 -0.00006 -0.00009 0.00019 0.00002 -0.00021 -0.00021 0.00015 -0.00003 0.00016 -0.00006 0.00000 -0.00021 0.00009 0.00012 0.00011 0.00000 0.00008 -0.00007 -0.00005 -0.00008 0.00007 -0.00006 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00005 0.00008 0.00001 -0.00002 0.00000 0.00091 0.00123 0.00061 0.00093 0.00087 0.00119 0.00031 0.00030 0.00025 0.00054 0.00053 0.00048 0.00045 0.00044 0.00039 -0.00043 -0.00032 -0.00076 -0.00065 -0.00027 -0.00039 0.00006 -0.00007 0.00038 0.00027 0.00021 0.00009 0.00013 0.00002 0.00020 0.00024 0.00020 0.00037 0.00041 0.00037 0.00043 0.00047 0.00043 0.00010 -0.00021 0.00022 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">2.88850 2.93480 2.09086 2.09341 2.59917 2.78889 2.86146 2.93390 2.09845 2.08662 2.08349 2.08613 2.08989 2.08802 2.08933 2.09007 2.08746 2.58109 2.07589 2.07015 2.07065 1.97301 1.90480 1.92019 1.89871 1.90595 1.85749 2.08179 2.07031 2.13098 1.95540 1.89867 1.94972 1.89150 1.90942 1.85551 2.25317 2.04165 1.98828 1.94403 1.93487 1.92829 1.88793 1.87911 1.88758 1.93615 1.93684 1.93371 1.88367 1.89068 1.88081 2.20671 2.03044 2.04598 2.11229 2.13945 2.03143 1.77473 -1.35183 -0.34069 2.81594 -2.37266 0.78397 1.01190 3.11510 -1.07576 3.13076 -1.04922 1.04310 -1.13182 0.97138 3.06370 -3.12216 0.03529 0.00385 -3.12189 -0.06939 3.08438 3.08769 -0.04173 -2.09920 1.02693 2.09317 -1.06387 0.05025 -3.10680 -3.08479 -0.99090 1.09777 -0.98979 1.10410 -3.09041 1.02637 3.12026 -1.07426 -3.12518 0.00937 0.00414 3.13869</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">0.000070 0.000016 0.002815 0.000890</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">-1.622296e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 5 9 10 4 7 4 6 11 12 13 14 15 16 17 18 19 8 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.5285 1.5531 1.1064 1.1078 1.3754 1.4758 1.5141 1.5526 1.1105 1.1042 1.1025 1.1039 1.1059 1.1049 1.1056 1.106 1.1046 1.3659 1.0985 1.0955 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">2 2 2 5 5 9 1 1 4 4 4 4 6 6 11 2 2 3 1 1 1 14 14 15 3 3 3 17 17 18 2 2 8 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 9 10 9 10 10 4 7 7 6 11 12 11 12 12 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 20 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">113.0294 109.1383 110.0315 108.7823 109.2061 106.4319 119.2668 118.6189 122.1086 112.0483 108.777 111.7124 108.3655 109.4054 106.3131 129.1088 116.9726 113.9132 111.3781 110.8599 110.4785 108.1742 107.668 108.1549 110.929 110.9765 110.794 107.9252 108.3295 107.7618 126.437 116.3383 117.2212 121.0245 122.5825 116.3919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 5 9 9 10 10 2 2 2 9 9 9 10 10 10 1 1 7 7 1 1 4 4 6 6 11 11 12 12 4 4 4 11 11 11 12 12 12 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 4 4 4 4 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">4 7 4 7 4 7 14 15 16 14 15 16 14 15 16 3 13 3 13 8 20 8 20 2 13 2 13 2 13 17 18 19 17 18 19 17 18 19 21 22 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">101.6323 -77.5245 -19.555 161.2881 -135.9931 44.8501 57.96 178.4652 -61.6507 179.3486 -60.1462 59.7379 -64.8746 55.6306 175.5147 -178.8619 2.04 0.2643 -178.8338 -3.9602 176.7444 176.9082 -2.3873 -120.2971 58.8237 119.9183 -60.9609 2.872 -178.0072 -176.7568 -56.788 62.8862 -56.7319 63.237 -177.0888 58.7822 178.751 -61.5748 -179.0653 0.549 0.2246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5838"
                                 y3="-0.7731"
                                 z3="0.6976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.3086"
                                 y3="-0.1597"
                                 z3="0.1557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.1171"
                                 y3="-0.4008"
                                 z3="-0.6317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.8102"
                                 y3="-0.8829"
                                 z3="-0.0662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.5054"
                                 y3="-1.2730"
                                 z3="-0.4075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.0525"
                                 y3="0.0783"
                                 z3="0.4667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2926"
                                 y3="1.2643"
                                 z3="-0.1786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2894"
                                 y3="2.1469"
                                 z3="-0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.3233"
                                 y3="-1.6306"
                                 z3="1.3327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.1154"
                                 y3="-0.0843"
                                 z3="1.3629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.5875"
                                 y3="-1.2437"
                                 z3="-1.1539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.9899"
                                 y3="0.3697"
                                 z3="-1.3979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.7871"
                                 y3="-1.9425"
                                 z3="0.1860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.8364"
                                 y3="-0.4527"
                                 z3="-1.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.3952"
                                 y3="-1.7396"
                                 z3="0.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.0059"
                                 y3="-2.0195"
                                 z3="-1.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.0164"
                                 y3="0.3720"
                                 z3="0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.2384"
                                 y3="-0.7116"
                                 z3="1.2025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.6410"
                                 y3="0.9450"
                                 z3="0.9943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.6288"
                                 y3="1.6914"
                                 z3="-0.5631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.1358"
                                 y3="3.1854"
                                 z3="-0.3124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.2692"
                                 y3="1.8812"
                                 z3="0.3418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,3,7,1,4,2/CRV:2.3,5.3,7.3,8.3/rA:22CC3CC3CCC3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3;s2;s7;s1;s1;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8941994 1.2283412 0.9540600</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.04864 0.04276 0.09411 0.10564 0.11767 0.11890 0.12197 0.13592 0.14675 0.15963 0.16818 0.17685 0.18036 0.18327 0.18779 0.19539 0.20077 0.20849 0.20926 0.23536 0.25152 0.25299 0.26845 0.27599 0.27778 0.29361 0.30681 0.31997 0.32957 0.34607 0.34871 0.37799 0.40513 0.42352 0.43037 0.43388 0.45568 0.47147 0.47801 0.49874 0.53465 0.53777 0.56105 0.58787 0.63886 0.64317 0.74102 0.78130 0.88754 0.89459 0.93635 0.95576 0.98274 1.01407 1.02771 1.07083 1.08606 1.09409 1.10674 1.11165 1.12413 1.14881 1.15818 1.17977 1.22764 1.28426 1.33888 1.38975 1.44320 22.37988 22.53940 22.57070 22.60231 22.66351 22.67375 22.72528 22.77094</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="108">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
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                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="108">1.17421 0.81421 0.72225 0.67528 0.88217 0.91982 0.89318 0.12152 0.19971 0.14625 1.17441 0.81395 0.75966 0.36068 0.91006 0.89467 0.78556 -0.14887 -0.14432 0.12662 1.17422 0.81424 0.72629 0.62552 0.87669 0.92554 0.89441 0.10773 0.17213 0.13835 1.17442 0.81401 0.75091 0.53627 0.89764 0.92275 0.77569 0.03520 0.20599 0.23671 1.17423 0.81436 0.72824 0.66669 0.90394 0.92167 0.89519 0.18675 0.23154 0.16524 1.17423 0.81436 0.72886 0.66522 0.90231 0.92136 0.89572 0.18311 0.23130 0.16286 1.17442 0.81397 0.76296 0.47140 0.93256 0.91335 0.77092 0.08036 0.03865 0.22892 1.17438 0.81417 0.75102 0.59872 0.92492 0.93473 0.77663 0.17251 0.19683 0.28362 0.51777 0.26743 0.51836 0.26790 0.51802 0.27155 0.51926 0.26050 0.52241 0.25271 0.51478 0.25562 0.51620 0.26777 0.51462 0.26113 0.51595 0.26792 0.51462 0.26345 0.51471 0.25488 0.52398 0.26119 0.51842 0.27178 0.52026 0.25882</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.6447 -49.1540 -53.3283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1154 2.2271 -1.2552</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7310 1.2217 -2.9526 0.1154 2.2271 -1.2552</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.7589 3.6311 0.3695 -0.7804 0.6345 1.0121 -0.8591 -1.5276 -1.7319 0.6053</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1172.3350 -463.9915 -153.8761 14.3425 20.3540 15.7321 -9.5072 5.8297 -0.3234 -275.2166 -223.7440 -110.6357 -1.3603 3.2074 1.6949</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="1.539598"
                                 y3="-0.722745"
                                 z3="0.736997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.326433"
                                 y3="-0.023844"
                                 z3="0.12364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.188713"
                                 y3="-0.238686"
                                 z3="-0.53953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.868211"
                                 y3="-0.700356"
                                 z3="0.039932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.541941"
                                 y3="-1.246001"
                                 z3="-0.327676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.326035"
                                 y3="-0.253837"
                                 z3="0.517251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.483875"
                                 y3="1.355079"
                                 z3="-0.378147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.606391"
                                 y3="2.127977"
                                 z3="-0.287919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.1946"
                                 y3="-1.575935"
                                 z3="1.351168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.066461"
                                 y3="-0.03353"
                                 z3="1.425875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.47279"
                                 y3="-0.920091"
                                 z3="-1.36906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.110815"
                                 y3="0.770731"
                                 z3="-0.980198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.896136"
                                 y3="-1.719655"
                                 z3="0.459284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.905748"
                                 y3="-0.428357"
                                 z3="-0.974014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.417089"
                                 y3="-1.719826"
                                 z3="0.154663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.058303"
                                 y3="-1.997348"
                                 z3="-0.977627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.292416"
                                 y3="0.030464"
                                 z3="0.061528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.441636"
                                 y3="-1.260715"
                                 z3="0.960104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.107973"
                                 y3="0.452363"
                                 z3="1.338197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.396022"
                                 y3="1.8014"
                                 z3="-0.861136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.62054"
                                 y3="3.150933"
                                 z3="-0.679625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.531865"
                                 y3="1.772179"
                                 z3="0.178494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,3,7,1,4,2/CRV:2.3,5.3,7.3,8.3/rA:22CC3CC3CCC3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3;s2;s7;s1;s1;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.528541 0.000000 3.970408 2.609964 0.000000 2.506779 1.375445 1.514148 0.000000 1.553068 2.570181 4.841349 3.473039 0.000000 4.893112 3.680808 1.552583 2.543248 6.010943 0.000000 2.583689 1.475808 3.115905 2.495544 3.317198 4.231520 0.000000 3.030104 2.537323 4.479645 3.772348 3.501509 5.536259 1.365853 0.000000 1.106419 2.160908 4.099973 2.596375 2.177774 4.783252 3.476565 4.071258 0.000000 1.107770 2.173386 4.691632 3.313275 2.184287 5.472947 2.772600 2.796581 1.773340 0.000000 4.535821 3.296523 1.110465 2.146676 5.132078 2.174877 3.860075 5.205699 4.612973 5.403929 0.000000 4.301714 2.791055 1.104164 2.179180 5.112840 2.183770 2.726967 4.017336 4.676310 4.887296 1.772320 0.000000 2.646460 2.117334 2.204916 1.102545 3.558655 2.838378 3.472709 4.650293 2.277562 3.543204 2.543223 3.122431 0.000000 2.209206 2.832197 5.116472 3.917248 1.103925 6.410105 3.066133 2.948542 3.106675 2.572889 5.415397 5.157883 4.263345 0.000000 2.204145 3.525545 5.839580 4.406390 1.105913 6.910160 4.282835 4.275523 2.528198 2.506745 6.136121 6.168347 4.323968 1.789769 0.000000 2.198546 2.847258 4.617572 3.358884 1.104927 5.853681 3.751929 4.206926 2.519297 3.103783 4.673811 5.004380 3.297049 1.783229 1.790362 0.000000 5.919119 4.619586 2.204377 3.501392 6.963425 1.105624 4.976030 6.270375 5.860976 6.503911 2.502235 2.528353 3.841334 7.286730 7.906242 6.747111 0.000000 5.015165 4.053130 2.205280 2.789845 6.120604 1.106022 4.903359 6.206720 4.663366 5.662337 2.545524 3.108476 2.634581 6.687519 6.921100 5.877649 1.788410 0.000000 4.831380 3.673836 2.201918 2.833865 6.130343 1.104636 4.081924 5.260909 4.756711 5.197937 3.101021 2.543744 3.222169 6.502832 6.978223 6.168836 1.791867 1.785755 0.000000 3.559770 2.196188 2.734799 2.700679 4.266481 3.835222 1.098499 2.108290 4.339442 3.828996 3.460848 2.004238 3.793606 3.985755 5.288733 4.524132 4.378289 4.687134 3.743213 0.000000 4.125379 3.521244 5.100937 4.641559 4.506205 6.123200 2.146622 1.095478 5.162250 3.843538 5.814113 4.436070 5.599410 3.814413 5.258129 5.175446 6.726788 6.912089 5.806266 2.433250 0.000000 2.742474 2.844756 5.181023 4.206322 3.060347 6.207615 2.162888 1.095735 3.791215 2.243468 5.889806 4.888757 4.901320 2.512056 3.602539 3.971172 7.044009 6.744781 5.907165 3.107122 1.862215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9888307 1.0977018 0.8771281</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2839 LenP2D= 10136.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 108 RedAO= T EigKep= 1.75D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-312.521063038661</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.604520186625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083457147963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.755188647679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150668461055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.754164893620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001023754059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756207778338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002042884718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756327526556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119748218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756337617710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010091155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756340633493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003015783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756354488756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013855263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756354613163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756354612745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756354616894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756354617018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756354617128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.756354617134</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">-312.756354617</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.114398652925e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.450338410780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.633542619526e+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=18348398.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54882 IEndB=       54882 NGot=   402653184 MDV=   385272862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   385272862 LenY=   385260757</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.34839148e-01 -1.57750726e-01 -1.76027765e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010390540 -0.006400328 0.006030851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009618659 0.016543724 0.001005700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003987962 -0.008293426 -0.005996021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006957068 -0.014894129 -0.003905585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007608792 0.000194932 -0.003954624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009000967 0.004832399 0.003754155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009830602 -0.005548982 -0.000221139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016774304 0.014386574 0.001436235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003009479 -0.005083042 0.003496152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003061535 0.006906264 0.001706739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003934523 -0.005136117 -0.002991785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002376091 0.006838239 -0.003161486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275070 -0.007752420 0.003808504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811543 0.004174727 -0.004869486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006999080 -0.003344925 0.001567317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236749 -0.003446135 -0.003495141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007838998 0.002276951 -0.001309963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652354 -0.003918278 0.004809155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003001592 0.004372644 0.003542848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009548128 -0.002216546 -0.003447621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314670 0.007157572 -0.001068344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008120251 -0.001649698 0.003263539</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016774304</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006269829</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">-312.762183241090</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762687820983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000504579893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762687870568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762688231137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718393253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030162116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718308802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718480391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718523144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718530999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718531091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718531116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762718531121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-312.762718531</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.109421409637e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.435371468941e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.561672982564e+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=18346434.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54882 IEndB=       54882 NGot=   402653184 MDV=   385272862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   385272862 LenY=   385260757</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                     <array dataType="xsd:string" dictRef="x:label" size="108">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="108">-9.904517 -9.901282 -9.897333 -9.896094 -9.891715 -9.888838 -9.884158 -9.878097 -0.744788 -0.697453 -0.671647 -0.635597 -0.571266 -0.539028 -0.522330 -0.454839 -0.427666 -0.408310 -0.378923 -0.367663 -0.365364 -0.347285 -0.334360 -0.323411 -0.320125 -0.312310 -0.294750 -0.285591 -0.270353 -0.258567 -0.188619 -0.053753 0.037582 0.088859 0.100978 0.111514 0.114047 0.121512 0.133660 0.145208 0.161190 0.170282 0.171194 0.173003 0.178183 0.186905 0.188116 0.199323 0.203693 0.207816 0.232102 0.237890 0.257556 0.264432 0.275253 0.279430 0.290281 0.308605 0.316912 0.330461 0.343737 0.350691 0.373011 0.396979 0.401258 0.413446 0.422657 0.439503 0.448085 0.473763 0.480035 0.523665 0.533689 0.541104 0.576571 0.622466 0.642415 0.711499 0.760006 0.867383 0.887481 0.925058 0.952417 0.971116 1.007552 1.034915 1.051544 1.071137 1.087258 1.091342 1.104961 1.123121 1.130403 1.134641 1.179362 1.219482 1.284386 1.344208 1.397120 1.407597 22.372710 22.532195 22.566176 22.598387 22.653781 22.662022 22.700367 22.752296</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="108">15.956459 15.955639 15.958100 15.955905 15.957787 15.956348 15.958059 15.957775 1.449085 1.385869 1.483416 1.471022 1.403422 1.352840 1.354471 1.179137 1.015836 0.987721 1.023355 1.069701 1.029832 1.131905 1.228781 1.091605 1.205002 1.100775 1.087225 1.159845 1.311148 1.106067 1.186936 1.320184 1.411676 1.053292 1.100159 1.059528 1.039329 1.076506 1.091468 1.026208 1.039764 1.129765 0.938504 1.111286 1.116811 0.982932 1.139450 1.050773 1.202954 1.178957 1.067676 0.889968 1.335623 1.238348 1.296412 1.394308 1.283892 1.256715 1.496971 1.436228 1.452808 1.602475 1.552343 1.906001 2.107260 2.243478 1.967116 2.195021 1.983745 1.646982 1.923257 1.619618 2.553213 1.851701 1.726814 2.952090 2.411258 2.026367 2.235342 2.989709 2.923512 3.081303 3.074745 3.005635 3.081772 3.021463 2.753613 2.526782 2.543762 2.561730 2.597984 2.605827 2.613555 2.622930 2.608976 2.579821 2.712262 2.688215 2.767004 2.781715 57.407485 57.400068 57.404144 57.402215 57.382005 57.383051 57.401092 57.392990</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.109421409637D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1053.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T11:52:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.548608 0.467565 -0.455130 -0.349588 -0.687846 -0.679330 -0.187506 -0.627534 0.214798 0.213737 0.210426 0.220243 0.224887 0.229603 0.216034 0.224246 0.216125 0.221922 0.230407 0.214827 0.209804 0.220918</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="26">-9.88884 -9.88416 -9.87810 -0.74479 -0.69745 -0.67165 -0.63560 -0.57127 -0.53903 -0.52233 -0.45484 -0.42767 -0.40831 -0.37892 -0.36766 -0.36536 -0.34729 -0.33436 -0.32341 -0.32013 -0.31231 -0.29475 -0.28559 -0.27035 -0.25857 -0.18862</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.05375 0.03758 0.08886 0.10098 0.11151 0.11405 0.12151 0.13366 0.14521 0.16119 0.17028 0.17119 0.17300 0.17818 0.18691 0.18812 0.19932 0.20369 0.20782 0.23210 0.23789 0.25756 0.26443 0.27525 0.27943 0.29028 0.30860 0.31691 0.33046 0.34374 0.35069 0.37301 0.39698 0.40126 0.41345 0.42266 0.43950 0.44808 0.47376 0.48004 0.52367 0.53369 0.54110 0.57657 0.62247 0.64241 0.71150 0.76001 0.86738 0.88748 0.92506 0.95242 0.97112 1.00755 1.03492 1.05154 1.07114 1.08726 1.09134 1.10496 1.12312 1.13040 1.13464 1.17936 1.21948 1.28439 1.34421 1.39712 1.40760 22.37271 22.53220 22.56618 22.59839 22.65378 22.66202 22.70037 22.75230</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="108">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="108">-9.90452 -9.90128 -9.89733 -9.89609 -9.89171 -9.88884 -9.88416 -9.87810 -0.74479 -0.69745 -0.67165 -0.63560 -0.57127 -0.53903 -0.52233 -0.45484 -0.42767 -0.40831 -0.37892 -0.36766 -0.36536 -0.34729 -0.33436 -0.32341 -0.32013 -0.31231 -0.29475 -0.28559 -0.27035 -0.25857 -0.18862 -0.05375 0.03758 0.08886 0.10098 0.11151 0.11405 0.12151 0.13366 0.14521 0.16119 0.17028 0.17119 0.17300 0.17818 0.18691 0.18812 0.19932 0.20369 0.20782 0.23210 0.23789 0.25756 0.26443 0.27525 0.27943 0.29028 0.30860 0.31691 0.33046 0.34374 0.35069 0.37301 0.39698 0.40126 0.41345 0.42266 0.43950 0.44808 0.47376 0.48004 0.52367 0.53369 0.54110 0.57657 0.62247 0.64241 0.71150 0.76001 0.86738 0.88748 0.92506 0.95242 0.97112 1.00755 1.03492 1.05154 1.07114 1.08726 1.09134 1.10496 1.12312 1.13040 1.13464 1.17936 1.21948 1.28439 1.34421 1.39712 1.40760 22.37271 22.53220 22.56618 22.59839 22.65378 22.66202 22.70037 22.75230</array>
                        <matrix cols="108"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="108">0.00239 -0.00058 -0.00033 -0.00103 0.60047 0.00146 0.00007 -0.00174 -0.05168 0.03883 0.06557 -0.02321 -0.03538 -0.05672 -0.03397 0.02497 -0.00478 -0.00671 -0.00121 -0.01490 0.00151 0.01136 0.00285 -0.00168 0.00330 0.00423 -0.00094 0.00082 0.01041 -0.00257 -0.00079 0.00103 0.00336 0.03285 -0.03686 -0.03387 0.00926 0.04498 0.02237 0.02172 0.00378 -0.00272 0.00038 0.00526 -0.00718 0.01013 -0.01309 0.01547 0.00628 -0.00682 -0.00062 0.00556 -0.01600 0.00164 -0.01223 0.00181 0.00195 0.00270 0.01425 -0.00003 -0.00806 -0.02423 0.00304 0.03254 0.00742 0.01939 0.02818 0.04089 -0.03720 -0.01943 -0.01141 0.00018 -0.01694 0.00785 0.00122 0.00508 -0.00141 -0.00244 0.01864 0.03538 0.06592 0.02446 0.04320 0.00594 0.08448 -0.06287 0.03770 0.01385 0.00347 -0.00009 0.01655 -0.00049 0.01411 0.01088 -0.01189 -0.01568 -0.00067 -0.02408 -0.01077 -0.03498 -0.47084 -0.08266 0.35440 -0.53707 0.06528 -1.56608 0.03886 0.05630 0.00180 -0.00035 -0.00021 -0.00069 0.43388 0.00111 0.00005 -0.00119 -0.06473 0.04871 0.08242 -0.02916 -0.04475 -0.07173 -0.04316 0.03181 -0.00633 -0.00868 -0.00143 -0.01917 0.00203 0.01450 0.00378 -0.00236 0.00433 0.00543 -0.00118 0.00100 0.01357 -0.00344 -0.00104 0.00124 0.00414 0.04206 -0.04791 -0.04407 0.01104 0.05661 0.02859 0.02706 0.00505 -0.00333 0.00014 0.00718 -0.00714 0.01212 -0.01625 0.01864 0.00673 -0.00888 0.00040 0.00780 -0.02212 0.00236 -0.01721 0.00240 0.00379 0.00347 0.02069 -0.00026 -0.01071 -0.03406 0.00361 0.04414 0.01025 0.02570 0.03907 0.05720 -0.05166 -0.02688 -0.01637 0.00003 -0.02656 0.01062 0.00103 0.00683 -0.00768 -0.00232 0.03054 0.05481 0.10684 0.04101 0.06924 0.00960 0.13837 -0.10569 0.06558 0.02269 0.00593 -0.00021 0.02774 0.00043 0.02299 0.01702 -0.02216 -0.03024 -0.00445 -0.04986 -0.01993 -0.06875 0.51223 0.09063 -0.38986 0.59164 -0.07219 1.73077 -0.04303 -0.06230 -0.00012 -0.00088 -0.00034 -0.00070 0.02082 -0.00062 -0.00007 -0.00017 0.17308 -0.13079 -0.22383 0.08057 0.12354 0.20007 0.12325 -0.09322 0.02059 0.02697 0.00251 0.05637 -0.00745 -0.04243 -0.01270 0.01152 -0.01535 -0.01532 0.00337 -0.00122 -0.04273 0.01255 0.00247 0.00135 -0.00857 -0.08604 0.11197 0.09896 0.00316 -0.07867 -0.05817 -0.03148 -0.01950 0.00443 0.01023 -0.03485 -0.06341 0.01278 0.01916 0.01081 0.04029 0.02628 -0.03859 -0.03207 0.08935 -0.01803 0.08001 -0.01567 -0.05700 -0.00099 -0.11103 0.00181 0.02357 0.16396 0.00243 -0.15709 -0.03948 -0.06824 -0.15446 -0.26342 0.22621 0.10281 0.09692 0.01600 0.22711 -0.02013 0.00282 -0.04799 0.20927 -0.01408 -0.18007 -0.50455 -1.00661 -0.46850 -0.64570 -0.08085 -1.33222 1.08308 -0.78557 -0.21256 -0.05776 0.01084 -0.26646 -0.05644 -0.24497 -0.11185 0.32052 0.45667 0.19326 0.86375 0.26420 1.08409 -0.10804 -0.01372 0.13342 -0.18975 0.02967 -0.54293 0.01576 -0.00187 0.00314 0.00573 0.00048 0.00389 -0.02883 0.00527 0.00015 0.00091 0.12653 -0.11071 -0.21588 0.06366 0.13315 0.22821 0.11392 -0.09650 0.00764 -0.00009 0.03284 0.12455 0.01655 -0.03298 -0.00993 -0.02846 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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="108">1.17427 0.81422 0.72132 0.69021 0.87706 0.90731 0.88335 0.12190 0.19293 0.15259 1.17445 0.81400 0.75895 0.38208 0.90565 0.87437 0.78595 -0.13152 -0.12990 0.10896 1.17427 0.81425 0.72455 0.64044 0.86098 0.92406 0.88495 0.08756 0.17880 0.14078 1.17447 0.81404 0.75242 0.53888 0.89613 0.89530 0.77868 0.01911 0.20423 0.24372 1.17427 0.81438 0.72582 0.68329 0.89167 0.91564 0.89017 0.18578 0.23006 0.17497 1.17428 0.81440 0.72706 0.67707 0.88278 0.92072 0.89069 0.16939 0.23443 0.17684 1.17446 0.81402 0.76047 0.49880 0.92171 0.88749 0.78158 0.08630 0.06848 0.21319 1.17443 0.81423 0.75152 0.60817 0.91285 0.91171 0.78550 0.15391 0.20013 0.28330 0.51499 0.27523 0.51332 0.28270 0.51012 0.28262 0.51674 0.27586 0.51648 0.27271 0.51130 0.25700 0.51159 0.27514 0.51078 0.26815 0.51117 0.27232 0.51106 0.27675 0.51021 0.26523 0.51779 0.28110 0.51301 0.27993 0.51449 0.27053</matrix>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.535157 0.457021 -0.430629 -0.316976 -0.686043 -0.667655 -0.206507 -0.595729 0.209785 0.203987 0.207255 0.207393 0.210814 0.231700 0.213269 0.221066 0.216505 0.212191 0.224567 0.201110 0.207059 0.214974</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75542961e-01 -1.43233865e-01 -4.58635786e-03</array>
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               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.741E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.175543 -0.1432339 -0.0045864</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="1.53959793"
                        y3="-0.72274479"
                        z3="0.73699697">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012489 -0.000032551 -0.000056903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021449 -0.000006877 0.000060447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047662 -0.000003364 -0.000022089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000042126 -0.000008076 0.000027215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019154 0.000016548 0.000035155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021615 0.000002585 -0.000006526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010771 0.000002733 -0.000006086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008767 -0.000009991 -0.000006813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001615 -0.000005356 0.000008584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006696 0.000001907 0.000000468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001133 0.000017813 -0.000007778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005855 0.000030472 0.000002011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006727 -0.000003804 -0.000016101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009474 0.000004211 -0.000008944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004617 -0.000010002 -0.000008688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002021 -0.000001778 -0.000014233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003733 0.000006074 0.000003794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006791 -0.000000049 -0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000709 0.000005222 0.000006476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018147 -0.000004199 -0.000004380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002003 0.000002944 0.000012167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006318 -0.000004460 0.000007479</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.32643342"
                        y3="-0.02384414"
                        z3="0.12364038"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.18871327"
                        y3="-0.23868598"
                        z3="-0.53952982"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86821051"
                        y3="-0.70035575"
                        z3="0.03993212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.54194137"
                        y3="-1.24600147"
                        z3="-0.32767628"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.32603461"
                        y3="-0.25383722"
                        z3="0.5172512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4838753"
                        y3="1.35507938"
                        z3="-0.37814659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.60639106"
                        y3="2.12797721"
                        z3="-0.28791893"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.19460018"
                        y3="-1.57593506"
                        z3="1.35116754"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.06646122"
                        y3="-0.03352995"
                        z3="1.42587508"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.47278968"
                        y3="-0.92009148"
                        z3="-1.36906013"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.11081503"
                        y3="0.7707308"
                        z3="-0.98019775"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.89613562"
                        y3="-1.71965468"
                        z3="0.4592838"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.90574777"
                        y3="-0.42835744"
                        z3="-0.9740144"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.41708882"
                        y3="-1.71982614"
                        z3="0.1546631"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.05830329"
                        y3="-1.997348"
                        z3="-0.97762696"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.29241619"
                        y3="0.0304644"
                        z3="0.06152814"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.44163579"
                        y3="-1.26071479"
                        z3="0.96010399"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.10797318"
                        y3="0.45236327"
                        z3="1.33819666"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.39602168"
                        y3="1.80139983"
                        z3="-0.86113645"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.62054005"
                        y3="3.15093287"
                        z3="-0.67962531"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.53186514"
                        y3="1.77217913"
                        z3="0.17849365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.0856</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,3,7,1,4,2/CRV:2.3,5.3,7.3,8.3/rA:22CC3CC3CCC3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3;s2;s7;s1;s1;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14)]</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="1.5396"
                        y3="-0.72275"
                        z3="0.7370"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.32643"
                        y3="-0.02384"
                        z3="0.12364"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.18871"
                        y3="-0.23869"
                        z3="-0.53953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86821"
                        y3="-0.70036"
                        z3="0.03993"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.54194"
                        y3="-1.2460"
                        z3="-0.32768"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.32604"
                        y3="-0.25384"
                        z3="0.51725"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48388"
                        y3="1.35508"
                        z3="-0.37815"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.60639"
                        y3="2.12798"
                        z3="-0.28792"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.1946"
                        y3="-1.57594"
                        z3="1.35117"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.06646"
                        y3="-0.03353"
                        z3="1.42588"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.47279"
                        y3="-0.92009"
                        z3="-1.36906"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.11082"
                        y3="0.77073"
                        z3="-0.9802"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.89614"
                        y3="-1.71966"
                        z3="0.45928"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.90575"
                        y3="-0.42836"
                        z3="-0.97401"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.41709"
                        y3="-1.71983"
                        z3="0.15466"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0583"
                        y3="-1.99735"
                        z3="-0.97763"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.29242"
                        y3="0.03046"
                        z3="0.06153"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.44164"
                        y3="-1.26072"
                        z3="0.9601"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.10797"
                        y3="0.45236"
                        z3="1.3382"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.39602"
                        y3="1.8014"
                        z3="-0.86114"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.62054"
                        y3="3.15093"
                        z3="-0.67963"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.53187"
                        y3="1.77218"
                        z3="0.17849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.0856</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/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,3,7,1,4,2/CRV:2.3,5.3,7.3,8.3/rA:22CC3CC3CCC3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3;s2;s7;s1;s1;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1113.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=000016384-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">000016384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000143 0.000053 0.029910 0.008733</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">-2.959880e-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">355.4993116336</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.539598"
                                 y3="-0.722745"
                                 z3="0.736997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.326433"
                                 y3="-0.023844"
                                 z3="0.12364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.188713"
                                 y3="-0.238686"
                                 z3="-0.53953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.868211"
                                 y3="-0.700356"
                                 z3="0.039932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.541941"
                                 y3="-1.246001"
                                 z3="-0.327676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.326035"
                                 y3="-0.253837"
                                 z3="0.517251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.483875"
                                 y3="1.355079"
                                 z3="-0.378147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.606391"
                                 y3="2.127977"
                                 z3="-0.287919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.1946"
                                 y3="-1.575935"
                                 z3="1.351168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.066461"
                                 y3="-0.03353"
                                 z3="1.425875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.47279"
                                 y3="-0.920091"
                                 z3="-1.36906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.110815"
                                 y3="0.770731"
                                 z3="-0.980198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.896136"
                                 y3="-1.719655"
                                 z3="0.459284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.905748"
                                 y3="-0.428357"
                                 z3="-0.974014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.417089"
                                 y3="-1.719826"
                                 z3="0.154663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.058303"
                                 y3="-1.997348"
                                 z3="-0.977627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.292416"
                                 y3="0.030464"
                                 z3="0.061528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.441636"
                                 y3="-1.260715"
                                 z3="0.960104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.107973"
                                 y3="0.452363"
                                 z3="1.338197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.396022"
                                 y3="1.8014"
                                 z3="-0.861136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.62054"
                                 y3="3.150933"
                                 z3="-0.679625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.531865"
                                 y3="1.772179"
                                 z3="0.178494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,3,7,1,4,2/CRV:2.3,5.3,7.3,8.3/rA:22CC3CC3CCC3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3;s2;s7;s1;s1;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.528541 0.000000 3.970408 2.609964 0.000000 2.506780 1.375445 1.514147 0.000000 1.553067 2.570181 4.841348 3.473039 0.000000 4.893112 3.680808 1.552584 2.543248 6.010943 0.000000 2.583689 1.475807 3.115904 2.495544 3.317198 4.231520 0.000000 3.030104 2.537323 4.479645 3.772348 3.501509 5.536259 1.365853 0.000000 1.106419 2.160908 4.099973 2.596376 2.177774 4.783252 3.476565 4.071258 0.000000 1.107770 2.173386 4.691632 3.313276 2.184287 5.472947 2.772600 2.796581 1.773340 0.000000 4.535822 3.296523 1.110465 2.146675 5.132078 2.174877 3.860074 5.205699 4.612973 5.403929 0.000000 4.301714 2.791055 1.104164 2.179180 5.112840 2.183770 2.726966 4.017336 4.676310 4.887296 1.772320 0.000000 2.646461 2.117335 2.204916 1.102545 3.558655 2.838378 3.472709 4.650293 2.277562 3.543204 2.543223 3.122431 0.000000 2.209205 2.832197 5.116472 3.917249 1.103925 6.410105 3.066133 2.948542 3.106676 2.572889 5.415398 5.157883 4.263346 0.000000 2.204145 3.525546 5.839580 4.406391 1.105914 6.910160 4.282835 4.275523 2.528198 2.506745 6.136121 6.168347 4.323969 1.789769 0.000000 2.198546 2.847258 4.617571 3.358884 1.104927 5.853681 3.751928 4.206926 2.519297 3.103783 4.673811 5.004379 3.297050 1.783230 1.790363 0.000000 5.919119 4.619586 2.204377 3.501392 6.963424 1.105623 4.976030 6.270375 5.860975 6.503911 2.502234 2.528353 3.841334 7.286730 7.906242 6.747110 0.000000 5.015165 4.053130 2.205280 2.789845 6.120604 1.106022 4.903359 6.206720 4.663366 5.662337 2.545524 3.108477 2.634581 6.687519 6.921100 5.877649 1.788410 0.000000 4.831380 3.673835 2.201919 2.833864 6.130343 1.104637 4.081924 5.260909 4.756711 5.197937 3.101020 2.543745 3.222169 6.502832 6.978223 6.168836 1.791867 1.785755 0.000000 3.559770 2.196188 2.734798 2.700679 4.266481 3.835222 1.098499 2.108290 4.339442 3.828996 3.460847 2.004238 3.793607 3.985755 5.288733 4.524132 4.378288 4.687134 3.743213 0.000000 4.125379 3.521244 5.100936 4.641559 4.506204 6.123200 2.146622 1.095478 5.162250 3.843537 5.814113 4.436070 5.599411 3.814412 5.258129 5.175446 6.726788 6.912089 5.806266 2.433250 0.000000 2.742474 2.844756 5.181022 4.206322 3.060346 6.207615 2.162888 1.095735 3.791215 2.243467 5.889806 4.888757 4.901320 2.512055 3.602539 3.971172 7.044009 6.744781 5.907165 3.107122 1.862215 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14</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="-1.463365"
                                 y3="-0.94979"
                                 z3="-0.648741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.322631"
                                 y3="-0.071529"
                                 z3="-0.135104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.175281"
                                 y3="0.010626"
                                 z3="0.616958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.9105"
                                 y3="-0.636422"
                                 z3="0.093223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.466969"
                                 y3="-1.355058"
                                 z3="0.46506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.348998"
                                 y3="-0.102235"
                                 z3="-0.393075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.589697"
                                 y3="1.357705"
                                 z3="0.117826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.757081"
                                 y3="2.021399"
                                 z3="-0.131733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.04014"
                                 y3="-1.867954"
                                 z3="-1.098204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.009343"
                                 y3="-0.427331"
                                 z3="-1.458741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.473507"
                                 y3="-0.49768"
                                 z3="1.558137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.014343"
                                 y3="1.072021"
                                 z3="0.875259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.021487"
                                 y3="-1.707494"
                                 z3="-0.143617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.907762"
                                 y3="-0.467711"
                                 z3="0.951855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.290427"
                                 y3="-1.965568"
                                 z3="0.050041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.958535"
                                 y3="-1.948301"
                                 z3="1.246354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.277004"
                                 y3="0.324032"
                                 z3="0.030602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.547441"
                                 y3="-1.158799"
                                 z3="-0.653034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.114632"
                                 y3="0.43664"
                                 z3="-1.328441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.240301"
                                 y3="1.941634"
                                 z3="0.538335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.853563"
                                 y3="3.092355"
                                 z3="0.077593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.639152"
                                 y3="1.525983"
                                 z3="-0.552623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.0856</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h5,7H,2,4,6H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,3,7,1,4,2/CRV:2.3,5.3,7.3,8.3/rA:22CC3CC3CCC3C3HHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3;s2;s7;s1;s1;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9888312 1.0977018 0.8771281</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2839 LenP2D= 10136.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 108 RedAO= T EigKep= 1.75D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-312.546547863762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.623160346756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076612482994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.761905940694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138745593938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.761661390760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000244549934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762515633252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000854242492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762679433192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163799941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762686009550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006576358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762688901747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002892197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721660541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032758794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721812164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721809608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721818313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721818746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721818799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721818808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-312.762721818811</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">-312.762721819</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.109421411509e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.435371395411e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.561672208074e+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=18346618.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55066 IEndB=       55066 NGot=   402653184 MDV=   385272678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   385272678 LenY=   385260573</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652852 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=18346599.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 3.46D-15 1.45D-09 XBig12= 2.67D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 6.42D+01 1.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 2.57D-01 6.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 3.86D-05 6.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 1.67D-09 3.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 2.57D-14 1.77D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 289 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 92.15 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">123.537 -18.657 91.535 6.836 0.235 61.373</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">225.507 -69.268 166.820 23.420 -4.129 95.976</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">PT458S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T11:54:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.90452 -9.90128 -9.89734 -9.89609 -9.89172 -9.88884 -9.88416 -9.87810 -0.74479 -0.69745 -0.67165 -0.63560 -0.57127 -0.53903 -0.52233 -0.45484 -0.42766 -0.40831 -0.37892 -0.36766 -0.36536 -0.34729 -0.33436 -0.32341 -0.32013 -0.31231 -0.29475 -0.28559 -0.27035 -0.25857 -0.18862</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.05376 0.03758 0.08886 0.10098 0.11151 0.11407 0.12152 0.13366 0.14521 0.16119 0.17028 0.17120 0.17301 0.17819 0.18691 0.18812 0.19932 0.20370 0.20781 0.23210 0.23789 0.25756 0.26444 0.27525 0.27943 0.29029 0.30862 0.31691 0.33046 0.34371 0.35068 0.37301 0.39697 0.40125 0.41345 0.42266 0.43952 0.44810 0.47377 0.48006 0.52363 0.53369 0.54110 0.57655 0.62247 0.64242 0.71143 0.75998 0.86738 0.88749 0.92507 0.95242 0.97111 1.00754 1.03493 1.05154 1.07113 1.08726 1.09134 1.10496 1.12312 1.13040 1.13464 1.17937 1.21948 1.28439 1.34423 1.39711 1.40761 22.37271 22.53219 22.56617 22.59839 22.65378 22.66202 22.70037 22.75230</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.534977 0.456896 -0.430595 -0.317038 -0.686029 -0.667634 -0.206406 -0.595764 0.209761 0.203940 0.207244 0.207390 0.210827 0.231684 0.213258 0.221064 0.216501 0.212186 0.224558 0.201092 0.207048 0.214995</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.121277 0.456896 -0.015961 -0.106211 -0.020022 -0.014389 -0.005314 -0.173722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.84519460e-01 -1.27430659e-01 3.35387798e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.23537152e+02 -1.86568193e+01 9.15352843e+01 6.83642348e+00 2.35228298e-01 6.13728191e+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">-16.5901 -10.0569 -0.0006 -0.0005 -0.0004 7.8761 35.9718 79.7737 120.1516</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-312.603116</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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</module>
