<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141286</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-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="Si"
                        id="a1"
                        x3="0.0000"
                        y3="0.0001"
                        z3="1.2388"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="-1.5843"
                        y3="-1.5229"
                        z3="-0.8728"/>
                  <atom elementType="Si"
                        id="a3"
                        x3="1.5843"
                        y3="-1.5231"
                        z3="-0.8725"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="-1.5843"
                        y3="1.5231"
                        z3="-0.8727"/>
                  <atom elementType="Si"
                        id="a5"
                        x3="1.5843"
                        y3="1.5228"
                        z3="-0.8729"/>
                  <atom elementType="Si"
                        id="a6"
                        x3="-3.0409"
                        y3="-0.0001"
                        z3="1.3521"/>
                  <atom elementType="Si"
                        id="a7"
                        x3="3.0408"
                        y3="0.0002"
                        z3="1.3522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0000"
                        y3="-1.5717"
                        z3="0.1453"/>
                  <atom elementType="C" id="a9" x3="0.0000" y3="1.5718" z3="0.1452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4972"
                        y3="-0.0001"
                        z3="2.4140"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4970"
                        y3="0.0004"
                        z3="2.4141"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7689"
                        y3="0.0001"
                        z3="-1.9745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7688"
                        y3="-0.0003"
                        z3="-1.9746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1015"
                        y3="-1.5633"
                        z3="0.3034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1014"
                        y3="-1.5632"
                        z3="0.3038"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1016"
                        y3="1.5631"
                        z3="0.3036"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1015"
                        y3="1.5631"
                        z3="0.3034"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7567"
                        y3="-3.0615"
                        z3="-1.9546"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.7571"
                        y3="-3.0620"
                        z3="-1.9538"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.7570"
                        y3="3.0619"
                        z3="-1.9540"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.7570"
                        y3="3.0614"
                        z3="-1.9546"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.5445"
                        y3="-0.0002"
                        z3="2.4907"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.5445"
                        y3="0.0003"
                        z3="2.4906"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0001"
                        y3="-2.4552"
                        z3="0.7926"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0002"
                        y3="2.4554"
                        z3="0.7924"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.4643"
                        y3="0.8871"
                        z3="3.0541"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4642"
                        y3="-0.8874"
                        z3="3.0540"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4641"
                        y3="-0.8868"
                        z3="3.0542"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.4641"
                        y3="0.8877"
                        z3="3.0540"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.0501"
                        y3="0.0002"
                        z3="-2.7943"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.7661"
                        y3="0.0002"
                        z3="-2.4280"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.7660"
                        y3="-0.0004"
                        z3="-2.4282"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0499"
                        y3="-0.0005"
                        z3="-2.7943"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0210"
                        y3="-1.5979"
                        z3="-0.2891"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0542"
                        y3="-2.4588"
                        z3="0.9305"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0541"
                        y3="-2.4587"
                        z3="0.9311"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.0210"
                        y3="-1.5979"
                        z3="-0.2885"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0211"
                        y3="1.5978"
                        z3="-0.2889"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.0544"
                        y3="2.4586"
                        z3="0.9307"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.0543"
                        y3="2.4588"
                        z3="0.9303"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.0210"
                        y3="1.5976"
                        z3="-0.2891"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.4657"
                        y3="-3.9575"
                        z3="-1.3992"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.7957"
                        y3="-3.1791"
                        z3="-2.2772"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.1374"
                        y3="-2.9827"
                        z3="-2.8509"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.4661"
                        y3="-3.9579"
                        z3="-1.3980"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.1378"
                        y3="-2.9836"
                        z3="-2.8502"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.7961"
                        y3="-3.1796"
                        z3="-2.2761"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.4662"
                        y3="3.9579"
                        z3="-1.3983"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.7960"
                        y3="3.1795"
                        z3="-2.2765"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.1376"
                        y3="2.9836"
                        z3="-2.8503"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.7961"
                        y3="3.1788"
                        z3="-2.2772"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.4663"
                        y3="3.9575"
                        z3="-1.3992"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.1376"
                        y3="2.9828"
                        z3="-2.8509"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.5403"
                        y3="0.8872"
                        z3="3.1302"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.4681"
                        y3="-0.0003"
                        z3="1.9045"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.5401"
                        y3="-0.8878"
                        z3="3.1300"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.5403"
                        y3="0.8879"
                        z3="3.1300"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.5403"
                        y3="-0.8871"
                        z3="3.1302"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.4679"
                        y3="0.0002"
                        z3="1.9043"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
               </bondArray>
               <formula concise="C 16 H 36 Si 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.7696999999998</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/C16H36Si7/c1-17-7-19(3)13-20(4,8-17)16-22(6)10-18(2)9-21(5,14-22)15(19)23(16,11-17)12-18/h15-16H,7-14H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,10,11,12,13,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/rA:59SiSiSiSiSiSiSiCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s3;s1s4s5;s1s6;s1s7;s2s4;s3s5;s2s6;s3s7;s4s6;s5s7;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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-19760.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=000141286.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000141286</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">28 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">8 9 10 11 8 12 14 18 8 13 15 19 9 12 16 20 9 13 17 21 10 14 16 22 11 15 17 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</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.9148 1.9147 1.9033 1.9032 1.8839 1.8887 1.9201 1.8887 1.8837 1.8888 1.9201 1.8887 1.8837 1.8888 1.9203 1.8886 1.8839 1.8888 1.9202 1.8887 1.8737 1.8834 1.8833 1.8861 1.8738 1.8834 1.8832 1.886 1.0952 1.0953 1.0945 1.0945 1.0945 1.0945 1.0903 1.0955 1.0955 1.0903 1.0944 1.0943 1.0944 1.0944 1.0944 1.0943 1.0943 1.0944 1.0936 1.0943 1.0923 1.0937 1.0923 1.0942 1.0937 1.0942 1.0923 1.0943 1.0936 1.0923 1.0938 1.0939 1.0939 1.0939 1.0939 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">8 8 8 9 9 10 8 8 8 12 12 14 8 8 8 13 13 15 9 9 9 12 12 16 9 9 9 13 13 17 10 10 10 14 14 16 11 11 11 15 15 17 1 1 1 2 2 3 1 1 1 4 4 5 1 1 1 6 6 26 1 1 1 7 7 28 2 2 2 4 4 30 3 3 3 5 5 32 2 2 2 6 6 34 3 3 3 7 7 36 4 4 4 6 6 38 5 5 5 7 7 40 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52 6 6 6 54 54 55 7 7 7 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">9 10 11 10 11 11 12 14 18 14 18 18 13 15 19 15 19 19 12 16 20 16 20 20 13 17 21 17 21 21 14 16 22 16 22 22 15 17 23 17 23 23 2 3 24 3 24 24 4 5 25 5 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 6 38 39 38 39 39 7 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="138">110.3432 110.642 110.6582 110.6549 110.6446 103.7349 114.7284 109.4456 111.4201 107.28 108.2921 105.1643 114.7229 109.4496 111.4238 107.2844 108.295 105.1544 114.7244 109.4507 111.4207 107.2716 108.3041 105.1584 114.73 109.4432 111.4215 107.2807 108.2955 105.159 110.0042 110.0044 108.3414 112.2038 108.0866 108.0866 110.0033 110.0046 108.3498 112.2021 108.0829 108.0847 106.7007 106.702 108.9452 114.497 109.8903 109.8905 106.7027 106.6974 108.9483 114.4941 109.8958 109.8875 107.3467 109.7167 109.7187 110.8681 110.8691 108.3157 107.3423 109.7172 109.7265 110.862 110.8669 108.3202 107.4805 111.9764 109.2999 111.969 109.2917 106.7895 107.4723 109.2952 111.9702 109.2987 111.9786 106.7921 107.3495 109.4448 109.5183 110.7771 111.0233 108.7054 107.3533 109.5174 109.4521 111.0257 110.771 108.6991 107.3548 109.4441 109.5127 110.7821 111.0284 108.6963 107.3547 109.5139 109.4423 111.0304 110.7789 108.6982 110.6252 110.0641 111.0679 108.3201 108.9641 107.7088 110.6182 111.067 110.0648 108.9634 108.3182 107.719 110.6267 110.0677 111.0716 108.3105 108.9577 107.7158 110.0627 110.6306 111.0678 108.313 107.7133 108.9626 110.4776 110.4623 110.4663 108.458 108.457 108.4516 110.4741 110.4765 110.4589 108.4485 108.4584 108.4562</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="252">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="252">9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 12 12 12 14 14 14 13 13 13 15 15 15 19 19 19 8 8 8 15 15 15 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 13 13 13 15 15 15 12 12 12 16 16 16 20 20 20 9 9 9 16 16 16 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 12 12 12 16 16 16 13 13 13 17 17 17 21 21 21 9 9 9 17 17 17 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 13 13 13 17 17 17 14 14 14 16 16 16 22 22 22 10 10 10 16 16 16 22 22 22 10 10 10 14 14 14 22 22 22 10 10 10 14 14 14 16 16 16 15 15 15 17 17 17 23 23 23 11 11 11 17 17 17 23 23 23 11 11 11 15 15 15 23 23 23 11 11 11 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="252">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="252">8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="252">2 3 24 2 3 24 2 3 24 4 5 25 4 5 25 4 5 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 1 3 24 1 3 24 1 3 24 4 30 31 4 30 31 4 30 31 6 34 35 6 34 35 6 34 35 42 43 44 42 43 44 42 43 44 1 2 24 1 2 24 1 2 24 5 32 33 5 32 33 5 32 33 7 36 37 7 36 37 7 36 37 45 46 47 45 46 47 45 46 47 1 5 25 1 5 25 1 5 25 2 30 31 2 30 31 2 30 31 6 38 39 6 38 39 6 38 39 48 49 50 48 49 50 48 49 50 1 4 25 1 4 25 1 4 25 3 32 33 3 32 33 3 32 33 7 40 41 7 40 41 7 40 41 51 52 53 51 52 53 51 52 53 1 26 27 1 26 27 1 26 27 2 34 35 2 34 35 2 34 35 4 38 39 4 38 39 4 38 39 54 55 56 54 55 56 54 55 56 1 28 29 1 28 29 1 28 29 3 36 37 3 36 37 3 36 37 5 40 41 5 40 41 5 40 41 57 58 59 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="252">-61.4049 61.4149 -179.9945 61.3936 -175.7867 -57.1961 175.7988 -61.3815 57.2091 61.4121 -61.4028 -179.9889 -61.3788 175.8063 57.2201 -175.7835 61.4016 -57.1846 -61.3133 178.1309 59.2448 61.3036 -59.2522 -178.1382 179.9903 59.4345 -59.4516 61.3015 -59.2445 -178.1411 -61.3195 178.1345 59.2379 179.9868 59.4408 -59.4558 58.9272 -58.8765 176.8975 -61.6975 -179.5012 56.2729 -177.5781 64.6182 -59.6078 -54.5716 68.798 -173.0797 67.2393 -169.3912 -51.2688 -179.7212 -56.3516 61.7707 63.2039 -176.5037 -57.427 -61.8552 58.4373 177.5139 -176.9974 -56.705 62.3717 41.9368 161.6078 -79.2008 169.0184 -71.3106 47.8808 -76.5423 43.1287 162.3201 -58.9465 58.8564 -176.9178 61.6829 179.4859 -56.2883 177.5561 -64.641 59.5848 54.5861 173.0953 -68.7858 -67.2294 51.2798 169.3987 179.7389 -61.7519 56.367 -63.2041 57.4315 176.5043 61.8535 -177.5109 -58.4381 176.9964 -62.368 56.7048 -41.9385 79.1928 -161.6033 -169.0178 -47.8865 71.3175 76.5414 -162.3273 -43.1233 -58.9366 58.861 -176.9148 61.6781 179.4758 -56.3001 177.555 -64.6473 59.5768 54.5756 -68.7985 173.089 -67.233 169.393 51.2804 179.7327 56.3586 -61.7539 -63.1977 176.5011 57.4394 61.8541 -58.4471 -177.5088 177.0036 56.7023 -62.3593 -41.9464 -161.6087 79.1865 -169.0321 71.3055 -47.8992 76.5356 -43.1267 -162.3314 58.9313 -58.8693 176.9021 -61.6934 -179.4941 56.2773 -177.5669 64.6324 -59.5962 -54.5804 -173.0873 68.7864 67.2288 -51.2781 -169.4043 -179.7358 61.7573 -56.369 63.2009 -57.439 -176.5028 -61.859 177.501 58.4372 -177.0029 62.3571 -56.7067 161.6087 41.944 -79.1952 -71.3041 169.0312 47.892 43.1349 -76.5298 162.331 62.0492 -178.1269 -57.7779 -62.0429 57.7811 178.1301 -179.9969 -60.1729 60.1761 -63.0969 177.4602 56.5771 59.7102 -59.7328 179.3841 178.7918 59.3488 -61.5343 63.0942 -177.4576 -56.5792 -59.7127 59.7355 -179.3861 -178.7943 -59.3461 61.5323 60.0008 -179.9945 -60.0051 179.1709 -60.8244 59.1649 -59.1695 60.8352 -179.1754 -62.04 57.7783 178.1275 62.0494 -178.1323 -57.7831 -179.9939 -60.1756 60.1736 63.0978 -56.5788 -177.4515 -59.7076 -179.3843 59.7431 -178.7833 61.54 -59.3327 -63.0946 56.5814 177.4613 59.7101 179.3861 -59.734 178.7849 -61.5392 59.3407 -59.9985 60.0013 -179.9993 -179.1701 -59.1704 60.8291 59.1756 179.1754 -60.8251</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 28441 NPrTT= 129870 LenC2= 25011 LenP2D= 70061.</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= 358 RedAO= T EigKep= 1.54D-03 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 9 out of a maximum of 354</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="171">0.00124 0.00917 0.00917 0.00918 0.00952 0.00953 0.01067 0.01308 0.01325 0.01428 0.01431 0.01553 0.01631 0.01667 0.01908 0.02798 0.03061 0.03454 0.03605 0.03821 0.04060 0.04231 0.04306 0.04310 0.04396 0.04412 0.04563 0.04643 0.04722 0.04751 0.04789 0.04803 0.05186 0.05209 0.05281 0.05301 0.05335 0.05360 0.05416 0.05533 0.05552 0.05627 0.05764 0.05787 0.05803 0.05803 0.05803 0.05937 0.05938 0.05947 0.05947 0.05954 0.06036 0.06036 0.06036 0.06036 0.06105 0.06594 0.06701 0.06745 0.07015 0.07243 0.07853 0.07868 0.08271 0.08490 0.08550 0.08555 0.08610 0.08644 0.08646 0.08647 0.08659 0.08676 0.08888 0.08953 0.09024 0.09689 0.09719 0.09825 0.09915 0.10050 0.10106 0.10179 0.10495 0.10769 0.10898 0.15010 0.15090 0.15683 0.15869 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16022 0.16082 0.16451 0.17111 0.17875 0.18012 0.18211 0.18384 0.18543 0.19075 0.19088 0.19228 0.19234 0.19370 0.19438 0.19490 0.20063 0.20120 0.20144 0.20210 0.20211 0.20212 0.20215 0.20341 0.20362 0.20722 0.20835 0.21758 0.22925 0.33446 0.34122 0.34185 0.34212 0.34275 0.34295 0.34298 0.34300 0.34303 0.34308 0.34308 0.34310 0.34310 0.34316 0.34319 0.34322 0.34325 0.34326 0.34330 0.34338 0.34363 0.34365 0.34368 0.34371 0.34375 0.34381 0.34387 0.34395 0.34400 0.34484 0.34544 0.34546 0.34549 0.34703 0.34779 0.35381</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.64757675D-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">0.00061959 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="454">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="454">3.67015 3.67015 3.63743 3.63743 3.66113 3.63814 3.64715 3.62843 3.66113 3.63814 3.64715 3.62843 3.66113 3.63814 3.64715 3.62843 3.66113 3.63814 3.64715 3.62843 3.61721 3.63091 3.63091 3.62380 3.61721 3.63091 3.63091 3.62380 2.10839 2.10839 2.09698 2.09698 2.09698 2.09698 2.09146 2.09859 2.09859 2.09146 2.09820 2.09727 2.09727 2.09820 2.09820 2.09727 2.09727 2.09820 2.08968 2.09051 2.08660 2.08968 2.08660 2.09051 2.08968 2.09051 2.08660 2.09051 2.08968 2.08660 2.08998 2.09020 2.08998 2.08998 2.08998 2.09020 1.83497 1.93533 1.93533 1.93533 1.93533 1.88802 1.90784 1.90592 1.97193 1.84707 1.93422 1.89244 1.90785 1.90591 1.97193 1.84707 1.93421 1.89244 1.90784 1.90592 1.97193 1.84707 1.93421 1.89244 1.90784 1.90592 1.97193 1.84707 1.93422 1.89244 1.85305 1.85305 1.95805 1.90986 1.94275 1.94275 1.85305 1.85305 1.95804 1.90985 1.94275 1.94275 1.91961 1.91961 1.86830 2.03811 1.85436 1.85435 1.91961 1.91961 1.86829 2.03811 1.85435 1.85436 1.96805 1.88969 1.88969 1.92523 1.92524 1.86237 1.96805 1.88969 1.88969 1.92523 1.92523 1.86237 1.96213 1.93069 1.88823 1.93069 1.88822 1.85997 1.96213 1.88822 1.93069 1.88823 1.93069 1.85997 1.97962 1.88564 1.91316 1.91955 1.90288 1.85916 1.97962 1.91316 1.88564 1.90288 1.91955 1.85916 1.97962 1.88565 1.91316 1.91955 1.90288 1.85916 1.97962 1.91316 1.88564 1.90288 1.91955 1.85916 1.93957 1.91124 1.95253 1.88552 1.88720 1.88577 1.93957 1.95253 1.91124 1.88720 1.88552 1.88577 1.93957 1.91124 1.95253 1.88552 1.88720 1.88577 1.91124 1.93957 1.95253 1.88552 1.88577 1.88720 1.93506 1.93402 1.93506 1.88560 1.88664 1.88560 1.93506 1.93506 1.93402 1.88664 1.88560 1.88560 -1.13417 1.13417 3.14159 0.95851 -3.05634 -1.04892 3.05633 -0.95852 1.04890 1.13417 -1.13417 3.14159 -0.95852 3.05633 1.04890 -3.05633 0.95851 -1.04892 -1.01583 3.13219 1.11933 1.01584 -1.11932 -3.13218 -3.14159 1.00643 -1.00642 1.01584 -1.11933 -3.13219 -1.01584 3.13218 1.11932 -3.14159 1.00643 -1.00643 1.05378 -1.14915 3.07004 -0.95940 3.12085 1.05685 -3.06691 1.01334 -1.05066 -0.95143 1.21654 -3.03543 1.09914 -3.01607 -0.98485 -3.13596 -0.96798 1.06323 1.04403 -3.10650 -1.08724 -1.00783 1.12482 -3.13910 -3.08377 -0.95111 1.06815 0.84900 2.93070 -1.26231 2.99692 -1.20457 0.88561 -1.26617 0.81553 2.90571 -1.05377 1.14916 -3.07002 0.95941 -3.12084 -1.05684 3.06693 -1.01332 1.05068 0.95142 3.03542 -1.21655 -1.09915 0.98485 3.01606 3.13595 -1.06324 0.96797 -1.04403 1.08724 3.10650 1.00783 3.13910 -1.12482 3.08377 -1.06815 0.95111 -0.84905 1.26226 -2.93074 -2.99697 -0.88566 1.20452 1.26612 -2.90576 -0.81558 -1.05377 1.14916 -3.07002 0.95941 -3.12084 -1.05684 3.06693 -1.01332 1.05068 0.95143 -1.21655 3.03543 -1.09914 3.01607 0.98486 3.13595 0.96798 -1.06323 -1.04403 3.10650 1.08723 1.00783 -1.12482 3.13910 3.08377 0.95111 -1.06816 -0.84900 -2.93070 1.26231 -2.99692 1.20457 -0.88561 1.26617 -0.81553 -2.90571 1.05378 -1.14916 3.07003 -0.95940 3.12085 1.05685 -3.06692 1.01333 -1.05067 -0.95143 -3.03542 1.21655 1.09915 -0.98485 -3.01606 -3.13595 1.06324 -0.96798 1.04402 -1.08724 -3.10650 -1.00784 -3.13910 1.12482 -3.08377 1.06815 -0.95111 2.93071 0.84901 -1.26230 -1.20456 2.99693 0.88562 0.81554 -1.26616 2.90572 1.01580 3.13086 -1.09928 -1.01580 1.09926 -3.13087 -3.14159 -1.02653 1.02652 -1.04245 3.12703 1.09453 0.95055 -1.16315 3.08753 3.10520 0.99150 -1.04101 1.04245 -3.12703 -1.09452 -0.95055 1.16315 -3.08753 -3.10521 -0.99150 1.04101 1.04786 3.14159 -1.04786 3.12157 -1.06789 1.02584 -1.02584 1.06789 -3.12156 -1.01580 1.09927 -3.13086 1.01580 3.13087 -1.09927 -3.14159 -1.02652 1.02653 1.04245 -1.09453 -3.12703 -0.95055 -3.08753 1.16315 -3.10521 1.04100 -0.99150 -1.04245 1.09452 3.12703 0.95056 3.08753 -1.16315 3.10521 -1.04100 0.99150 -1.04785 1.04787 -3.14158 -3.12155 -1.02583 1.06790 1.02585 3.12157 -1.06788</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">0.000021 0.000006 0.003961 0.000620</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">-2.239304e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">8 9 10 11 8 12 14 18 8 13 15 19 9 12 16 20 9 13 17 21 10 14 16 22 11 15 17 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</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.9422 1.9422 1.9249 1.9249 1.9375 1.9253 1.93 1.9201 1.9375 1.9253 1.93 1.9201 1.9375 1.9253 1.93 1.9201 1.9375 1.9253 1.93 1.9201 1.9142 1.9215 1.9215 1.9176 1.9142 1.9215 1.9215 1.9176 1.1157 1.1157 1.1097 1.1097 1.1097 1.1097 1.1068 1.1105 1.1105 1.1068 1.1103 1.1098 1.1098 1.1103 1.1103 1.1098 1.1098 1.1103 1.1058 1.1063 1.1042 1.1058 1.1042 1.1063 1.1058 1.1063 1.1042 1.1063 1.1058 1.1042 1.106 1.1061 1.106 1.106 1.106 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="138">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">8 8 8 9 9 10 8 8 8 12 12 14 8 8 8 13 13 15 9 9 9 12 12 16 9 9 9 13 13 17 10 10 10 14 14 16 11 11 11 15 15 17 1 1 1 2 2 3 1 1 1 4 4 5 1 1 1 6 6 26 1 1 1 7 7 28 2 2 2 4 4 30 3 3 3 5 5 32 2 2 2 6 6 34 3 3 3 7 7 36 4 4 4 6 6 38 5 5 5 7 7 40 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52 6 6 6 54 54 55 7 7 7 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">9 10 11 10 11 11 12 14 18 14 18 18 13 15 19 15 19 19 12 16 20 16 20 20 13 17 21 17 21 21 14 16 22 16 22 22 15 17 23 17 23 23 2 3 24 3 24 24 4 5 25 5 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 6 38 39 38 39 39 7 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="138">105.1258 110.8922 110.8918 110.8915 110.8918 108.1639 109.3054 109.2009 112.9705 105.8407 110.817 108.4436 109.306 109.2006 112.9703 105.8405 110.8166 108.444 109.3058 109.2005 112.9705 105.8408 110.8164 108.4441 109.3054 109.201 112.9705 105.8405 110.8168 108.4439 106.174 106.1739 112.1911 109.4276 111.3075 111.3071 106.1741 106.1738 112.1908 109.4276 111.3076 111.3073 109.9849 109.9848 107.0484 116.788 106.239 106.2386 109.9849 109.985 107.0482 116.7879 106.2386 106.239 112.7557 108.2668 108.2671 110.3094 110.3094 106.7178 112.7557 108.267 108.267 110.3094 110.3092 106.7178 112.4157 110.5924 108.2195 110.5922 108.2192 106.5701 112.4157 108.219 110.5925 108.2192 110.5924 106.5702 113.4221 108.035 109.6178 109.9747 109.0279 106.5333 113.4219 109.6179 108.0351 109.0278 109.9747 106.5333 113.422 108.0353 109.6178 109.9747 109.0277 106.5333 113.422 109.6179 108.035 109.0276 109.9749 106.5333 111.1377 109.5123 111.8571 108.0353 108.1265 108.0453 111.1377 111.8569 109.5125 108.1265 108.0353 108.0453 111.1379 109.5124 111.8569 108.0353 108.1265 108.0453 109.5124 111.1378 111.857 108.0353 108.0453 108.1264 110.8706 110.8122 110.8708 108.037 108.0959 108.037 110.8705 110.8708 110.8124 108.0959 108.037 108.037</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="251">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="251">9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 12 12 12 14 14 14 13 13 13 15 15 15 19 19 19 8 8 8 15 15 15 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 13 13 13 15 15 15 12 12 12 16 16 16 20 20 20 9 9 9 16 16 16 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 12 12 12 16 16 16 13 13 13 17 17 17 21 21 21 9 9 9 17 17 17 21 21 21 9 9 9 13 13 13 21 21 21 9 9 9 13 13 13 17 17 17 14 14 14 16 16 16 22 22 22 10 10 10 16 16 16 22 22 22 10 10 10 14 14 14 22 22 22 10 10 10 14 14 14 16 16 16 15 15 15 17 17 17 23 23 23 11 11 11 17 17 17 23 23 23 11 11 11 15 15 15 23 23 23 11 11 11 15 15 15 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="251">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="251">8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="251">2 3 24 2 3 24 2 3 24 4 5 25 4 5 25 4 5 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 1 3 24 1 3 24 1 3 24 4 30 31 4 30 31 4 30 31 6 34 35 6 34 35 6 34 35 42 43 44 42 43 44 42 43 44 1 2 24 1 2 24 1 2 24 5 32 33 5 32 33 5 32 33 7 36 37 7 36 37 7 36 37 45 46 47 45 46 47 45 46 47 1 5 25 1 5 25 1 5 25 2 30 31 2 30 31 2 30 31 6 38 39 6 38 39 6 38 39 48 49 50 48 49 50 48 49 50 1 4 25 1 4 25 1 4 25 3 32 33 3 32 33 3 32 33 7 40 41 7 40 41 7 40 41 51 52 53 51 52 53 51 52 53 1 26 27 1 26 27 1 26 27 2 34 35 2 34 35 2 34 35 4 38 39 4 38 39 4 38 39 54 55 56 54 55 56 54 55 56 1 28 29 1 28 29 1 28 29 3 36 37 3 36 37 3 36 37 5 40 41 5 40 41 5 40 41 57 58 59 57 58 59 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="251">-64.9915 64.9909 179.9995 54.914 -175.1036 -60.095 175.1029 -54.9147 60.0939 64.991 -64.9916 179.9994 -54.9149 175.1025 60.0935 -175.1034 54.9141 -60.0949 -58.2003 179.4687 64.1311 58.2008 -64.1302 -179.4678 -179.9999 57.669 -57.6686 58.2004 -64.1309 -179.4685 -58.2006 179.468 64.1304 -179.9997 57.669 -57.6687 60.3918 -65.8361 175.9135 -54.9652 178.8069 60.5565 -175.7272 58.0449 -60.2055 -54.5272 69.6263 -173.9883 62.9649 -172.8816 -56.4962 -179.667 -55.5135 60.8719 59.8199 -178.0013 -62.2941 -57.7422 64.4366 -179.8562 -176.6919 -54.5131 61.194 48.5542 167.8399 -72.4084 171.6 -69.1142 50.6374 -72.6378 46.6479 166.3996 -60.3909 65.837 -175.9124 54.9661 -178.806 -60.5554 175.7283 -58.0438 60.2068 54.5267 173.9876 -69.6272 -62.9653 56.4956 172.8808 179.6663 -60.8728 55.5125 -59.8202 62.2937 178.001 57.7424 179.8563 -64.4364 176.6918 -61.1943 54.5131 -48.5573 72.4052 -167.8432 -171.6034 -50.6409 69.1107 72.6345 -166.403 -46.6514 -60.391 65.8371 -175.9123 54.9661 -178.8057 -60.5551 175.7285 -58.0433 60.2073 54.5269 -69.6267 173.9882 -62.965 172.8814 56.4963 179.6665 55.5129 -60.8722 -59.8202 178.0008 62.2935 57.7422 -64.4367 179.8559 176.6916 54.5126 -61.1948 -48.5544 -167.8404 72.4081 -171.6003 69.1138 -50.6377 72.6375 -46.6485 -166.4 60.3917 -65.8364 175.9132 -54.9652 178.8067 60.5563 -175.7276 58.0443 -60.2061 -54.5268 -173.9876 69.627 62.9653 -56.4955 -172.8808 -179.6665 60.8727 -55.5127 59.8198 -62.2939 -178.0012 -57.7423 -179.8561 64.4366 -176.6919 61.1944 -54.5129 167.8407 48.5549 -72.4077 -69.1136 171.6006 50.638 46.6484 -72.6374 166.4 58.2024 179.3783 -62.9741 -58.2027 62.9733 -179.3791 -179.9999 -58.8239 58.8237 -59.7354 179.1703 62.7061 54.4592 -66.6351 176.9007 177.9044 56.8101 -59.654 59.7355 -179.1699 -62.7058 -54.4592 66.6354 -176.9005 -177.9047 -56.81 59.6541 60.0375 179.9999 -60.0376 178.8543 -61.1834 58.7792 -58.7789 61.1834 -178.854 -58.2023 62.9741 -179.3785 58.2028 179.3792 -62.9734 -180.0 -58.8236 58.8238 59.7353 -62.7062 -179.1704 -54.4593 -176.9008 66.635 -177.9049 59.6536 -56.8105 -59.7354 62.706 179.1701 54.4594 176.9008 -66.6351 177.905 -59.6535 56.8106 -60.0367 60.0383 -179.9991 -178.8534 -58.7784 61.1842 58.7796 178.8545</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="251">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Si"
                                 id="a1"
                                 x3="0.0000"
                                 y3="0.0001"
                                 z3="1.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="-1.5843"
                                 y3="-1.5229"
                                 z3="-0.8728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a3"
                                 x3="1.5843"
                                 y3="-1.5231"
                                 z3="-0.8725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="-1.5843"
                                 y3="1.5231"
                                 z3="-0.8727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a5"
                                 x3="1.5843"
                                 y3="1.5228"
                                 z3="-0.8729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a6"
                                 x3="-3.0409"
                                 y3="-0.0001"
                                 z3="1.3521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a7"
                                 x3="3.0408"
                                 y3="0.0002"
                                 z3="1.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0000"
                                 y3="-1.5717"
                                 z3="0.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.0000" y3="1.5718" z3="0.1452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4972"
                                 y3="-0.0001"
                                 z3="2.4140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4970"
                                 y3="0.0004"
                                 z3="2.4141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7689"
                                 y3="0.0001"
                                 z3="-1.9745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7688"
                                 y3="-0.0003"
                                 z3="-1.9746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1015"
                                 y3="-1.5633"
                                 z3="0.3034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1014"
                                 y3="-1.5632"
                                 z3="0.3038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1016"
                                 y3="1.5631"
                                 z3="0.3036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.1015"
                                 y3="1.5631"
                                 z3="0.3034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.7567"
                                 y3="-3.0615"
                                 z3="-1.9546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.7571"
                                 y3="-3.0620"
                                 z3="-1.9538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.7570"
                                 y3="3.0619"
                                 z3="-1.9540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.7570"
                                 y3="3.0614"
                                 z3="-1.9546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.5445"
                                 y3="-0.0002"
                                 z3="2.4907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.5445"
                                 y3="0.0003"
                                 z3="2.4906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.0001"
                                 y3="-2.4552"
                                 z3="0.7926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0002"
                                 y3="2.4554"
                                 z3="0.7924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.4643"
                                 y3="0.8871"
                                 z3="3.0541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.4642"
                                 y3="-0.8874"
                                 z3="3.0540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4641"
                                 y3="-0.8868"
                                 z3="3.0542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.4641"
                                 y3="0.8877"
                                 z3="3.0540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.0501"
                                 y3="0.0002"
                                 z3="-2.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.7661"
                                 y3="0.0002"
                                 z3="-2.4280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.7660"
                                 y3="-0.0004"
                                 z3="-2.4282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.0499"
                                 y3="-0.0005"
                                 z3="-2.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0210"
                                 y3="-1.5979"
                                 z3="-0.2891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.0542"
                                 y3="-2.4588"
                                 z3="0.9305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.0541"
                                 y3="-2.4587"
                                 z3="0.9311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.0210"
                                 y3="-1.5979"
                                 z3="-0.2885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.0211"
                                 y3="1.5978"
                                 z3="-0.2889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.0544"
                                 y3="2.4586"
                                 z3="0.9307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.0543"
                                 y3="2.4588"
                                 z3="0.9303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.0210"
                                 y3="1.5976"
                                 z3="-0.2891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.4657"
                                 y3="-3.9575"
                                 z3="-1.3992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.7957"
                                 y3="-3.1791"
                                 z3="-2.2772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.1374"
                                 y3="-2.9827"
                                 z3="-2.8509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.4661"
                                 y3="-3.9579"
                                 z3="-1.3980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.1378"
                                 y3="-2.9836"
                                 z3="-2.8502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.7961"
                                 y3="-3.1796"
                                 z3="-2.2761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.4662"
                                 y3="3.9579"
                                 z3="-1.3983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.7960"
                                 y3="3.1795"
                                 z3="-2.2765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.1376"
                                 y3="2.9836"
                                 z3="-2.8503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.7961"
                                 y3="3.1788"
                                 z3="-2.2772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.4663"
                                 y3="3.9575"
                                 z3="-1.3992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.1376"
                                 y3="2.9828"
                                 z3="-2.8509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.5403"
                                 y3="0.8872"
                                 z3="3.1302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.4681"
                                 y3="-0.0003"
                                 z3="1.9045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.5401"
                                 y3="-0.8878"
                                 z3="3.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.5403"
                                 y3="0.8879"
                                 z3="3.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.5403"
                                 y3="-0.8871"
                                 z3="3.1302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.4679"
                                 y3="0.0002"
                                 z3="1.9043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 36 Si 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.7696999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H36Si7/c1-17-7-19(3)13-20(4,8-17)16-22(6)10-18(2)9-21(5,14-22)15(19)23(16,11-17)12-18/h15-16H,7-14H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,10,11,12,13,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/rA:59SiSiSiSiSiSiSiCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s3;s1s4s5;s1s6;s1s7;s2s4;s3s5;s2s6;s3s7;s4s6;s5s7;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2454853 0.1517552 0.1473588</array>
                  </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0006 0.0010 -0.3947</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3947</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.5732 -195.7432 -196.4564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0005 0.0031 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9823 1.8478 1.1345 0.0005 0.0031 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0223 0.0250 -7.5069 -0.0041 0.0021 -49.3164 0.0014 0.0038 38.9751 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7111.7422 -3490.7940 -3171.3437 -0.0343 0.0409 0.0395 -0.0450 0.0354 -0.0077 -1754.4269 -1778.2447 -1125.8579 -0.0023 0.0226 -0.0165</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="Si"
                                 id="a1"
                                 x3="-0.000008"
                                 y3="0.000022"
                                 z3="1.290527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="-1.650048"
                                 y3="-1.60006"
                                 z3="-0.903814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a3"
                                 x3="1.650116"
                                 y3="-1.600006"
                                 z3="-0.90379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="-1.650082"
                                 y3="1.599942"
                                 z3="-0.90391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a5"
                                 x3="1.650079"
                                 y3="1.599997"
                                 z3="-0.90386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a6"
                                 x3="-3.194023"
                                 y3="-0.000004"
                                 z3="1.424509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a7"
                                 x3="3.194006"
                                 y3="0.000063"
                                 z3="1.424577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000025"
                                 y3="-1.542157"
                                 z3="0.109923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000014"
                                 y3="1.542142"
                                 z3="0.109842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.558922"
                                 y3="0.000044"
                                 z3="2.419717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.558883"
                                 y3="0.000071"
                                 z3="2.419749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.802352"
                                 y3="-0.000093"
                                 z3="-1.963769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.802414"
                                 y3="-0.000026"
                                 z3="-1.963728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.145649"
                                 y3="-1.568473"
                                 z3="0.315662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.145692"
                                 y3="-1.568399"
                                 z3="0.315717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.145682"
                                 y3="1.568401"
                                 z3="0.315566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.145655"
                                 y3="1.568476"
                                 z3="0.315647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.797855"
                                 y3="-3.165386"
                                 z3="-2.005953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.797967"
                                 y3="-3.165313"
                                 z3="-2.005949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.79791"
                                 y3="3.165187"
                                 z3="-2.00616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.797901"
                                 y3="3.165261"
                                 z3="-2.006084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.73589"
                                 y3="0.000022"
                                 z3="2.564683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.735841"
                                 y3="0.000111"
                                 z3="2.564794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.000039"
                                 y3="-2.450297"
                                 z3="0.758075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.000043"
                                 y3="2.450313"
                                 z3="0.757951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.510022"
                                 y3="0.890448"
                                 z3="3.080122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.510008"
                                 y3="-0.890311"
                                 z3="3.080186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.509972"
                                 y3="-0.890289"
                                 z3="3.080211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.509954"
                                 y3="0.890469"
                                 z3="3.080159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.053228"
                                 y3="-0.000107"
                                 z3="-2.778488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.800199"
                                 y3="-0.000115"
                                 z3="-2.451056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.800278"
                                 y3="-0.000028"
                                 z3="-2.450981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.053317"
                                 y3="-0.000052"
                                 z3="-2.778472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.078422"
                                 y3="-1.639043"
                                 z3="-0.282454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.11712"
                                 y3="-2.468981"
                                 z3="0.96369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.11717"
                                 y3="-2.468912"
                                 z3="0.963738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.078479"
                                 y3="-1.638943"
                                 z3="-0.28238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.078458"
                                 y3="1.638919"
                                 z3="-0.282549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.117167"
                                 y3="2.468947"
                                 z3="0.963543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.117111"
                                 y3="2.469015"
                                 z3="0.963632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.07844"
                                 y3="1.639018"
                                 z3="-0.282452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.563094"
                                 y3="-4.080891"
                                 z3="-1.431892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.833596"
                                 y3="-3.254485"
                                 z3="-2.384234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.118712"
                                 y3="-3.121532"
                                 z3="-2.875497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.56327"
                                 y3="-4.080835"
                                 z3="-1.431891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.118792"
                                 y3="-3.121481"
                                 z3="-2.875469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.8337"
                                 y3="-3.254357"
                                 z3="-2.384267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.563174"
                                 y3="4.080739"
                                 z3="-1.432166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.833647"
                                 y3="3.254236"
                                 z3="-2.384462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.118754"
                                 y3="3.121282"
                                 z3="-2.875693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.833646"
                                 y3="3.254338"
                                 z3="-2.384359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.563133"
                                 y3="4.080799"
                                 z3="-1.432079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.118767"
                                 y3="3.121357"
                                 z3="-2.875633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.745833"
                                 y3="0.895338"
                                 z3="3.213901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.666613"
                                 y3="-0.000004"
                                 z3="1.967038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.745821"
                                 y3="-0.895248"
                                 z3="3.213963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.745739"
                                 y3="0.895415"
                                 z3="3.214029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.745778"
                                 y3="-0.895171"
                                 z3="3.214058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.666582"
                                 y3="0.000122"
                                 z3="1.967177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 36 Si 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.7696999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H36Si7/c1-17-7-19(3)13-20(4,8-17)16-22(6)10-18(2)9-21(5,14-22)15(19)23(16,11-17)12-18/h15-16H,7-14H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,10,11,12,13,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/rA:59SiSiSiSiSiSiSiCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s3;s1s4s5;s1s6;s1s7;s2s4;s3s5;s2s6;s3s7;s4s6;s5s7;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2327454 0.1426714 0.1380039</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= 345 345 345 345 345 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 28441 NPrTT= 129870 LenC2= 24847 LenP2D= 68949.</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= 358 RedAO= T EigKep= 1.79D-03 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 335 335 335 335 335 MxSgAt= 59 MxSgA2= 59.</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">-2654.65135891676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.06535820942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.413999292655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.86610614273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.800747933312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.86047754956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005628593174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87219233315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011714783589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87240309200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210758855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87241135793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008265927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87122734844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001184009488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87124657963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019231189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87124629234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000287287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87124730976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001017419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87124732185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87124732481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87124732489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.87124732500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</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">-2655.87124732</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">2.647243541897e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.343182682570e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.555831289350e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407456 IEndB=      407456 NGot=   939524096 MDV=   939261803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261803 LenY=   939133198</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.45877728e-04 3.98332263e-04 -1.55275603e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033309 0.000001778 0.038165297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021038746 -0.030378993 -0.011249355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021080054 -0.030374392 -0.011289434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021096710 0.030336667 -0.011222485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021052529 0.030364158 -0.011250979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031957589 -0.000016897 0.024029507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031924734 -0.000045237 0.024057276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027917 0.026114751 -0.003919640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021340 -0.026104120 -0.003929517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888656 -0.000006754 -0.013601398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831216 -0.000034068 -0.013624875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007700216 0.000032276 0.009926318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007665534 0.000000627 0.009949472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014970199 0.008627747 -0.006135140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014974637 0.008573680 -0.006077521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014993575 -0.008588232 -0.006175784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014978457 -0.008553214 -0.006165703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002497968 -0.001593671 -0.002579558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002600013 -0.001647199 -0.002547115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002537525 0.001673546 -0.002573752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002468979 0.001610178 -0.002619338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002734959 -0.000036593 0.001511514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002674988 0.000020770 0.001616881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004682 -0.006576846 0.004289120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000080 0.006564332 0.004278886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785532 0.006173143 0.004284400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789476 -0.006160410 0.004270789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000787666 -0.006169317 0.004289142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000795032 0.006190174 0.004293597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006730163 -0.000005988 -0.006168516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007328869 -0.000005345 -0.000648380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007302148 0.000004423 -0.000638642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006732632 0.000003382 -0.006170471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006280211 -0.000760609 -0.004322307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000314549 -0.005772101 0.004991716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311804 -0.005707613 0.004953192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006289039 -0.000761796 -0.004337966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006276688 0.000751685 -0.004327724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309494 0.005772539 0.005002516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310640 0.005746621 0.004978540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006282686 0.000756598 -0.004327970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028068 -0.007416274 0.002158840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007172458 -0.000541568 -0.001483699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005062484 -0.002183057 -0.006754844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002008630 -0.007353880 0.002118538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005031760 -0.002195506 -0.006727855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007221905 -0.000546766 -0.001508361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002016312 0.007359053 0.002137788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007188201 0.000536116 -0.001500009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005045681 0.002186193 -0.006746697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007124747 0.000529689 -0.001479695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002032577 0.007411927 0.002164872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005038850 0.002187389 -0.006735866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001299199 0.006103010 0.005292886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007797844 0.000003911 -0.002842661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001301258 -0.006080023 0.005283307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001303348 0.006054888 0.005249667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299392 -0.006077113 0.005269483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007863537 0.000002329 -0.002880287</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038165297</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009627308</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">-2655.91548210839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91548535022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003241827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91506205291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000423297311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507179129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009738375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507125396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000537330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507222389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000969932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000116</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">-2655.91507224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.645329263840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.324667839336e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.464746152234e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407456 IEndB=      407456 NGot=   939524096 MDV=   939261803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261803 LenY=   939133198</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">Fock matrices will be formed incrementally for  20 cycles.</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="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="358">-65.438279 -65.434102 -65.434099 -65.434098 -65.434098 -65.428908 -65.428907 -9.863925 -9.863924 -9.863920 -9.863918 -9.863768 -9.863768 -9.861083 -9.861079 -9.858108 -9.858102 -9.857575 -9.857569 -9.857266 -9.857265 -9.857265 -9.857265 -5.056880 -5.053373 -5.053338 -5.053331 -5.053329 -5.049284 -5.049274 -3.467536 -3.467329 -3.467166 -3.463914 -3.463906 -3.463902 -3.463885 -3.463780 -3.463772 -3.463766 -3.463764 -3.463647 -3.463633 -3.463618 -3.463610 -3.459739 -3.459737 -3.459638 -3.459637 -3.459528 -3.459527 -0.666362 -0.647174 -0.631110 -0.629897 -0.620989 -0.617888 -0.615220 -0.600528 -0.597861 -0.593409 -0.591476 -0.589705 -0.587945 -0.580406 -0.580155 -0.572855 -0.420436 -0.415646 -0.414010 -0.412363 -0.406830 -0.405881 -0.396756 -0.378436 -0.366700 -0.363974 -0.362848 -0.360041 -0.359112 -0.350760 -0.348072 -0.348006 -0.346145 -0.345886 -0.342047 -0.339152 -0.337853 -0.337207 -0.334974 -0.333758 -0.332069 -0.326802 -0.324968 -0.319638 -0.314362 -0.301963 -0.297885 -0.291605 -0.284316 -0.282312 -0.274836 -0.269574 -0.257182 -0.251167 -0.250187 -0.249219 -0.246984 -0.238536 -0.230790 -0.226121 -0.225339 -0.217911 -0.212795 -0.207174 0.027928 0.029069 0.040030 0.043069 0.048908 0.055481 0.058828 0.063893 0.064008 0.070834 0.071421 0.077479 0.086081 0.086823 0.090101 0.090379 0.100015 0.102009 0.107186 0.111460 0.114866 0.116049 0.120093 0.123522 0.126339 0.130767 0.136265 0.136383 0.141017 0.142058 0.145734 0.148930 0.149654 0.149707 0.152490 0.160733 0.161890 0.163915 0.167087 0.167447 0.170185 0.175899 0.176177 0.185572 0.187255 0.189812 0.190577 0.192450 0.195233 0.196037 0.197805 0.198828 0.201705 0.205666 0.207069 0.208252 0.209217 0.210079 0.218783 0.221696 0.237660 0.239528 0.247316 0.254936 0.257122 0.257732 0.259458 0.265295 0.266564 0.269508 0.275320 0.275772 0.276957 0.286328 0.286893 0.287084 0.292594 0.294273 0.296726 0.306641 0.312206 0.322633 0.327848 0.333065 0.333182 0.349333 0.358723 0.384320 0.393253 0.396958 0.407454 0.415934 0.421642 0.424450 0.440612 0.445528 0.452154 0.454110 0.465242 0.475854 0.488534 0.488934 0.498781 0.508625 0.512979 0.522987 0.527327 0.530688 0.541320 0.543140 0.545331 0.554682 0.560700 0.573203 0.580126 0.584694 0.598697 0.600988 0.617113 0.627402 0.628625 0.631507 0.636068 0.651277 0.660680 0.668013 0.684249 0.689359 0.707670 0.709373 0.724119 0.732912 0.754120 0.787194 0.790120 0.806757 0.812178 0.827888 0.829565 0.861838 0.866053 0.870209 0.871711 0.872924 0.913332 0.936964 0.964549 0.972729 0.974046 0.979299 0.980156 0.998820 1.003077 1.006456 1.014236 1.036050 1.051922 1.052536 1.067850 1.087146 1.087542 1.090472 1.090765 1.097805 1.104159 1.108879 1.112649 1.116779 1.121060 1.132488 1.143768 1.149128 1.149889 1.157929 1.162636 1.179595 1.180187 1.183336 1.188029 1.199987 1.203994 1.226160 1.251639 1.285148 1.288940 1.299073 1.310184 1.334698 1.358172 1.367974 1.404282 1.426334 4.931850 4.946365 4.978174 4.988880 4.990031 4.993065 5.042248 5.049670 5.064068 5.067526 5.082377 5.084997 5.110991 5.135994 5.166395 5.181673 5.192241 5.198106 5.220638 5.237589 5.326025 5.637347 5.674552 5.706019 5.726332 5.751721 5.786636 5.891152 22.604575 22.613007 22.615769 22.616095 22.625563 22.627039 22.633272 22.640454 22.643012 22.645028 22.664177 22.664946 22.672943 22.690458 22.695263 22.698309 142.946545 143.039774 143.043251 143.097997 143.129128 143.173261 143.294058</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">92.155598 92.155154 92.155599 92.155650 92.155692 92.155263 92.155363 15.955354 15.955484 15.956030 15.956178 15.956065 15.956082 15.957078 15.957522 15.955307 15.956025 15.955158 15.955770 15.955875 15.955880 15.955955 15.955969 13.059896 13.059017 13.059082 13.059155 13.059114 13.057475 13.057519 12.097079 12.092756 12.094790 12.094809 12.095514 12.095668 12.097336 12.094376 12.095472 12.095412 12.096416 12.092192 12.093462 12.094263 12.095159 12.095013 12.095150 12.094868 12.094965 12.092197 12.092448 1.223460 1.263680 1.272545 1.278728 1.310671 1.311307 1.306056 1.305317 1.331525 1.327061 1.340096 1.359864 1.347437 1.348336 1.363781 1.374751 1.306354 1.504900 1.277294 1.419958 1.321389 1.358910 1.199072 0.866696 0.894689 0.896319 0.907072 0.909122 0.911125 0.957233 0.945072 0.932641 0.951942 0.936273 0.943469 0.978788 0.963613 0.977871 0.989199 1.000296 0.979862 1.004747 1.051134 1.126368 1.252564 1.263118 1.171086 1.212761 1.205315 1.225409 1.271671 1.270937 1.286269 1.333254 1.341762 1.323957 1.335831 1.334333 1.401224 1.398495 1.410326 1.394788 1.419701 1.451155 1.246677 1.240133 1.189926 1.230933 1.418048 1.351605 1.286112 1.280531 1.198510 1.302198 1.459185 1.433666 1.435408 1.203117 1.259317 1.477852 1.043494 1.172286 1.131399 1.003612 1.016124 1.136207 1.399492 1.284368 1.157356 1.386250 1.240637 1.112792 0.971562 1.612679 1.310857 1.148736 1.275071 1.196996 1.110608 0.972344 1.296303 1.087586 1.329409 1.109547 1.271828 1.008317 1.198129 1.465997 1.318275 1.384238 1.524245 1.407148 1.424753 1.247873 1.313283 1.272632 1.309751 1.467751 1.239173 1.310002 1.264222 1.265730 1.205262 1.297986 1.443444 1.315855 1.404948 1.543780 1.468546 1.395464 1.393741 1.433163 1.388503 1.509293 1.389229 1.564512 1.603944 1.836360 1.870727 1.584349 1.626916 1.869672 1.853856 1.819895 1.479006 1.668623 1.753791 1.543339 1.714083 1.553519 1.380947 1.231254 1.315920 1.468250 1.362653 1.690987 1.581205 1.647472 1.852699 1.902148 2.111199 1.810349 2.134003 2.131711 2.154693 2.235787 2.379603 2.063024 2.308154 2.492122 2.200050 2.675333 2.408556 2.305110 2.274075 2.346547 2.432319 2.104460 2.451891 2.015970 1.508021 1.947750 2.034377 2.925348 2.000377 1.965614 3.189978 1.679800 1.974815 2.029280 2.266758 2.103856 1.975623 2.069954 2.220234 2.174961 2.395093 2.149746 2.395655 2.330736 2.334926 2.301031 2.202363 3.092619 3.023584 3.042583 2.817975 3.062825 3.054386 3.119429 2.998351 3.183581 3.109877 3.161005 3.138344 3.021281 3.166369 3.248358 2.973482 3.123004 2.620144 2.773762 2.643164 2.631848 2.607503 2.624011 2.634542 2.830055 2.623599 2.651009 2.629704 2.786377 2.664407 2.742375 2.652974 2.627053 2.708157 2.672478 2.719887 2.665098 2.629529 2.681947 2.615594 2.717724 2.743093 2.736290 2.696935 2.849341 2.749953 2.721244 2.712374 2.771883 2.727605 2.970013 2.782058 2.841632 9.653408 9.679220 9.672730 9.698958 9.685020 9.666982 9.770652 9.865357 9.764722 9.820136 9.898591 9.696177 9.705367 9.866167 9.880974 9.881971 9.756787 9.752292 9.773305 10.586103 10.278082 21.315604 22.150143 21.618050 22.116789 22.067568 22.128962 22.223081 57.395977 57.396082 57.397229 57.392591 57.405428 57.395490 57.393620 57.394312 57.390763 57.392102 57.392257 57.397418 57.392461 57.396860 57.397013 57.398280 369.821830 369.927210 369.928558 369.987761 370.022047 370.078044 370.206895</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.645329263840D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11057.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T22:26:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="358">0.74954 1.22052 0.89759 1.08276 0.73355 0.47356 1.97410 1.97390 1.97441 0.01066 0.01116 0.01064 0.42829 0.41628 0.42944 0.29924 0.02479 0.15679 0.74953 1.22055 0.89699 1.08334 0.76200 0.38282 1.97405 1.97508 1.97504 0.01095 0.01016 0.01024 0.42278 0.44033 0.43849 0.11319 0.15368 0.13335 0.74953 1.22055 0.89699 1.08334 0.76199 0.38282 1.97405 1.97508 1.97504 0.01094 0.01016 0.01024 0.42282 0.44032 0.43849 0.11311 0.15377 0.13334 0.74953 1.22055 0.89699 1.08334 0.76199 0.38283 1.97405 1.97509 1.97504 0.01095 0.01016 0.01024 0.42279 0.44034 0.43847 0.11318 0.15367 0.13336 0.74953 1.22055 0.89699 1.08334 0.76198 0.38289 1.97405 1.97508 1.97504 0.01095 0.01016 0.01024 0.42278 0.44033 0.43848 0.11320 0.15369 0.13339 0.74952 1.22057 0.89660 1.08397 0.76548 0.36378 1.97533 1.97552 1.97523 0.01001 0.01011 0.01017 0.44269 0.43915 0.43863 0.16695 0.11681 0.15083 0.74952 1.22057 0.89660 1.08397 0.76547 0.36379 1.97533 1.97552 1.97523 0.01001 0.01011 0.01017 0.44269 0.43916 0.43863 0.16702 0.11678 0.15081 1.17412 0.81420 0.64493 1.02881 0.92882 0.89524 0.91892 0.26336 0.31941 0.36630 1.17412 0.81421 0.64493 1.02880 0.92880 0.89524 0.91892 0.26334 0.31940 0.36629 1.17410 0.81426 0.67790 0.89372 0.96370 0.89753 0.90709 0.25990 0.26728 0.21897 1.17410 0.81426 0.67791 0.89370 0.96370 0.89756 0.90710 0.25990 0.26730 0.21894 1.17408 0.81426 0.67525 0.91933 0.90193 0.96000 0.91143 0.27600 0.27641 0.22830 1.17408 0.81426 0.67525 0.91931 0.90192 0.95999 0.91141 0.27600 0.27640 0.22827 1.17411 0.81430 0.67776 0.89119 0.91019 0.92035 0.93112 0.24395 0.24751 0.27235 1.17411 0.81430 0.67776 0.89120 0.91020 0.92032 0.93111 0.24392 0.24751 0.27238 1.17411 0.81430 0.67776 0.89119 0.91017 0.92038 0.93112 0.24398 0.24749 0.27236 1.17411 0.81430 0.67776 0.89120 0.91018 0.92038 0.93114 0.24395 0.24750 0.27238 1.17414 0.81430 0.70632 0.81747 0.90999 0.93742 0.92213 0.20939 0.26476 0.24656 1.17414 0.81430 0.70632 0.81747 0.91002 0.93739 0.92209 0.20937 0.26478 0.24655 1.17414 0.81430 0.70632 0.81750 0.91001 0.93741 0.92212 0.20938 0.26477 0.24656 1.17414 0.81430 0.70632 0.81748 0.90996 0.93742 0.92211 0.20941 0.26475 0.24657 1.17415 0.81433 0.70679 0.80467 0.93883 0.90483 0.92350 0.26805 0.22134 0.24866 1.17415 0.81433 0.70679 0.80468 0.93888 0.90480 0.92350 0.26805 0.22137 0.24863 0.49790 0.18357 0.49789 0.18359 0.50326 0.24210 0.50325 0.24212 0.50326 0.24210 0.50327 0.24206 0.50762 0.22514 0.50192 0.21939 0.50191 0.21943 0.50762 0.22514 0.50383 0.24463 0.50349 0.24074 0.50345 0.24082 0.50384 0.24462 0.50383 0.24464 0.50350 0.24074 0.50347 0.24075 0.50383 0.24462 0.50820 0.26212 0.50800 0.25352 0.51055 0.25963 0.50816 0.26223 0.51053 0.25966 0.50804 0.25346 0.50816 0.26219 0.50801 0.25349 0.51055 0.25962 0.50798 0.25357 0.50820 0.26211 0.51054 0.25966 0.50852 0.26236 0.50862 0.26235 0.50851 0.26241 0.50848 0.26244 0.50850 0.26240 0.50866 0.26227</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Si Si Si Si Si Si Si C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">1.132746 1.247431 1.247407 1.247433 1.247325 1.208657 1.208627 -1.354117 -1.354047 -1.074458 -1.074464 -1.136984 -1.136888 -1.082826 -1.082801 -1.082840 -1.082888 -1.002493 -1.002432 -1.002521 -1.002478 -1.005162 -1.005178 0.318530 0.318516 0.254648 0.254633 0.254642 0.254671 0.267240 0.278689 0.278663 0.267243 0.251537 0.255769 0.255729 0.251544 0.251531 0.255765 0.255775 0.251553 0.229672 0.238480 0.229819 0.229608 0.229806 0.238505 0.229644 0.238496 0.229835 0.238453 0.229682 0.229807 0.229115 0.229024 0.229086 0.229074 0.229098 0.229069</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="358">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="358">0.74955 1.22053 0.89757 1.08282 0.76237 0.41078 1.97344 1.97320 1.97374 0.01083 0.01163 0.01097 0.43010 0.40816 0.42537 0.16877 0.06974 0.13479 0.74954 1.22055 0.89705 1.08352 0.77879 0.36424 1.97339 1.97431 1.97405 0.01127 0.01057 0.01081 0.41800 0.43472 0.42842 0.12200 0.12782 0.10966 0.74954 1.22055 0.89705 1.08352 0.77879 0.36424 1.97339 1.97431 1.97405 0.01127 0.01057 0.01081 0.41800 0.43472 0.42842 0.12200 0.12782 0.10967 0.74954 1.22055 0.89705 1.08352 0.77879 0.36424 1.97339 1.97431 1.97405 0.01127 0.01057 0.01081 0.41800 0.43472 0.42842 0.12200 0.12782 0.10966 0.74954 1.22055 0.89705 1.08352 0.77879 0.36424 1.97339 1.97431 1.97405 0.01127 0.01057 0.01081 0.41800 0.43472 0.42842 0.12200 0.12782 0.10966 0.74953 1.22056 0.89671 1.08404 0.78018 0.36067 1.97450 1.97446 1.97428 0.01043 0.01075 0.01070 0.43745 0.42789 0.43040 0.12541 0.12381 0.12821 0.74953 1.22056 0.89671 1.08404 0.78018 0.36067 1.97450 1.97446 1.97428 0.01043 0.01075 0.01070 0.43745 0.42789 0.43040 0.12541 0.12381 0.12821 1.17427 0.81423 0.64798 1.04350 0.90141 0.88410 0.89130 0.33871 0.29539 0.35132 1.17427 0.81423 0.64798 1.04350 0.90141 0.88410 0.89130 0.33871 0.29539 0.35132 1.17419 0.81428 0.67714 0.92548 0.93278 0.88601 0.90807 0.29437 0.23544 0.25651 1.17419 0.81428 0.67714 0.92548 0.93278 0.88601 0.90807 0.29437 0.23544 0.25651 1.17419 0.81428 0.67516 0.93523 0.88659 0.93012 0.90847 0.23917 0.30344 0.26134 1.17419 0.81428 0.67516 0.93523 0.88659 0.93012 0.90847 0.23917 0.30344 0.26134 1.17419 0.81431 0.67659 0.92474 0.90362 0.91020 0.91024 0.26448 0.27068 0.27165 1.17419 0.81431 0.67659 0.92474 0.90362 0.91020 0.91024 0.26447 0.27067 0.27165 1.17419 0.81431 0.67659 0.92474 0.90362 0.91019 0.91024 0.26448 0.27067 0.27166 1.17419 0.81431 0.67659 0.92474 0.90362 0.91020 0.91024 0.26448 0.27067 0.27166 1.17419 0.81435 0.70415 0.83401 0.90496 0.92423 0.91293 0.20928 0.26950 0.24908 1.17419 0.81435 0.70415 0.83401 0.90496 0.92423 0.91293 0.20928 0.26950 0.24908 1.17419 0.81435 0.70415 0.83401 0.90496 0.92423 0.91294 0.20928 0.26950 0.24909 1.17419 0.81435 0.70415 0.83401 0.90496 0.92423 0.91294 0.20927 0.26950 0.24909 1.17419 0.81439 0.70438 0.82724 0.92425 0.90337 0.91439 0.26999 0.22164 0.24877 1.17419 0.81439 0.70438 0.82724 0.92425 0.90337 0.91439 0.26999 0.22164 0.24877 0.49406 0.24095 0.49406 0.24095 0.49894 0.26180 0.49894 0.26179 0.49894 0.26179 0.49894 0.26180 0.50283 0.25156 0.49905 0.25338 0.49905 0.25338 0.50283 0.25156 0.49919 0.26394 0.49927 0.25948 0.49927 0.25948 0.49919 0.26394 0.49919 0.26394 0.49927 0.25948 0.49927 0.25948 0.49919 0.26394 0.50322 0.26875 0.50331 0.26441 0.50556 0.26478 0.50322 0.26875 0.50556 0.26477 0.50331 0.26441 0.50322 0.26875 0.50331 0.26441 0.50556 0.26478 0.50331 0.26441 0.50322 0.26875 0.50556 0.26477 0.50317 0.26576 0.50322 0.26534 0.50317 0.26576 0.50317 0.26576 0.50317 0.26576 0.50322 0.26534</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">Si Si Si Si Si Si Si C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">1.285641 1.311276 1.311268 1.311274 1.311276 1.279996 1.279996 -1.342195 -1.342197 -1.104251 -1.104252 -1.127998 -1.127997 -1.120697 -1.120695 -1.120696 -1.120696 -0.996697 -0.996694 -0.996697 -0.996696 -1.002613 -1.002613 0.264982 0.264982 0.239261 0.239262 0.239262 0.239261 0.245610 0.247567 0.247567 0.245609 0.236874 0.241256 0.241255 0.236874 0.236874 0.241255 0.241255 0.236874 0.228037 0.232284 0.229663 0.228036 0.229664 0.232283 0.228036 0.232284 0.229663 0.232283 0.228036 0.229664 0.231068 0.231437 0.231068 0.231068 0.231068 0.231437</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">-1.27096200e-06 4.40968965e-07 8.17921792e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 0.2079</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2079</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-194.4906 -194.0251 -194.9147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0138 0.4517 -0.4379 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0029 0.0066 -1.5183 -0.0015 0.0008 -27.3885 -0.0018 -0.0001 27.8322 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7433.3021 -3667.7096 -3313.9761 -0.0242 -0.0226 -0.0284 0.0024 -0.0246 0.0039 -1865.3635 -1826.2710 -1167.9801 0.0003 -0.0075 -0.0088</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2655.9150722</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.808E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.562E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.010265,0.3358327,-0.3255677,-0.0000165,0.0000103,-0.0000307</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H36Si7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000013 0.0000004 0.0817922</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Si"
                        id="a1"
                        x3="-0.00000774"
                        y3="0.00002244"
                        z3="1.29052719">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000008 0.000000064 0.000020460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030565 0.000002563 -0.000002639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030785 0.000002468 -0.000002710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030877 -0.000002686 -0.000002780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000030608 -0.000002826 -0.000002869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010414 0.000000168 -0.000006070</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000017995 -0.000005882 0.000003612</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000004925 0.000000218 0.000003701</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000001213 -0.000000378 -0.000000203</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                  </atom>
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                        id="a2"
                        x3="-1.65004768"
                        y3="-1.60006022"
                        z3="-0.90381446"/>
                  <atom elementType="Si"
                        id="a3"
                        x3="1.65011569"
                        y3="-1.60000627"
                        z3="-0.90379004"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="-1.65008172"
                        y3="1.59994237"
                        z3="-0.90390976"/>
                  <atom elementType="Si"
                        id="a5"
                        x3="1.65007943"
                        y3="1.59999718"
                        z3="-0.9038605"/>
                  <atom elementType="Si"
                        id="a6"
                        x3="-3.19402276"
                        y3="-0.0000035"
                        z3="1.42450902"/>
                  <atom elementType="Si"
                        id="a7"
                        x3="3.19400566"
                        y3="0.00006317"
                        z3="1.42457697"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00002472"
                        y3="-1.54215719"
                        z3="0.10992256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00001444"
                        y3="1.54214199"
                        z3="0.1098424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55892194"
                        y3="0.00004443"
                        z3="2.41971696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.55888252"
                        y3="0.00007127"
                        z3="2.41974875"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.80235178"
                        y3="-0.00009287"
                        z3="-1.96376875"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.80241363"
                        y3="-0.00002627"
                        z3="-1.96372772"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14564869"
                        y3="-1.56847314"
                        z3="0.31566195"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.14569153"
                        y3="-1.56839924"
                        z3="0.31571662"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1456816"
                        y3="1.56840127"
                        z3="0.31556625"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.14565501"
                        y3="1.56847599"
                        z3="0.31564706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.79785492"
                        y3="-3.16538617"
                        z3="-2.00595266"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.79796746"
                        y3="-3.16531254"
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                        id="a20"
                        x3="-1.79790956"
                        y3="3.16518672"
                        z3="-2.00616016"/>
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                        id="a21"
                        x3="1.79790083"
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                        z3="-2.0060837"/>
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                        id="a22"
                        x3="-4.73588997"
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                        z3="2.56468346"/>
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                        id="a23"
                        x3="4.73584136"
                        y3="0.00011136"
                        z3="2.56479411"/>
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                        y3="-2.45029723"
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                        id="a38"
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                        id="a53"
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                        id="a54"
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                        id="a55"
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                        id="a56"
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                        z3="3.21396311"/>
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                        id="a57"
                        x3="4.7457388"
                        y3="0.89541497"
                        z3="3.21402862"/>
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                        id="a58"
                        x3="4.74577823"
                        y3="-0.89517063"
                        z3="3.21405766"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.66658223"
                        y3="0.00012242"
                        z3="1.96717742"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.7696999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H36Si7/c1-17-7-19(3)13-20(4,8-17)16-22(6)10-18(2)9-21(5,14-22)15(19)23(16,11-17)12-18/h15-16H,7-14H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,10,11,12,13,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/rA:59SiSiSiSiSiSiSiCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s3;s1s4s5;s1s6;s1s7;s2s4;s3s5;s2s6;s3s7;s4s6;s5s7;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141286</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H36Si7)]</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="Si"
                        id="a1"
                        x3="-0.00001"
                        y3="0.00002"
                        z3="1.29053"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="-1.65005"
                        y3="-1.60006"
                        z3="-0.90381"/>
                  <atom elementType="Si"
                        id="a3"
                        x3="1.65012"
                        y3="-1.60001"
                        z3="-0.90379"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="-1.65008"
                        y3="1.59994"
                        z3="-0.90391"/>
                  <atom elementType="Si"
                        id="a5"
                        x3="1.65008"
                        y3="1.6000"
                        z3="-0.90386"/>
                  <atom elementType="Si"
                        id="a6"
                        x3="-3.19402"
                        y3="0.0000"
                        z3="1.42451"/>
                  <atom elementType="Si"
                        id="a7"
                        x3="3.19401"
                        y3="0.00006"
                        z3="1.42458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00003"
                        y3="-1.54216"
                        z3="0.10992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00001"
                        y3="1.54214"
                        z3="0.10984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55892"
                        y3="0.00004"
                        z3="2.41972"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.55888"
                        y3="0.00007"
                        z3="2.41975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.80235"
                        y3="-0.00009"
                        z3="-1.96377"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.80241"
                        y3="-0.00003"
                        z3="-1.96373"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14565"
                        y3="-1.56847"
                        z3="0.31566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.14569"
                        y3="-1.5684"
                        z3="0.31572"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.14568"
                        y3="1.5684"
                        z3="0.31557"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.14566"
                        y3="1.56848"
                        z3="0.31565"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.79786"
                        y3="-3.16539"
                        z3="-2.00595"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.79797"
                        y3="-3.16531"
                        z3="-2.00595"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.79791"
                        y3="3.16519"
                        z3="-2.00616"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.7979"
                        y3="3.16526"
                        z3="-2.00608"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.73589"
                        y3="0.00002"
                        z3="2.56468"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.73584"
                        y3="0.00011"
                        z3="2.56479"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.00004"
                        y3="-2.4503"
                        z3="0.75808"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.00004"
                        y3="2.45031"
                        z3="0.75795"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.51002"
                        y3="0.89045"
                        z3="3.08012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.51001"
                        y3="-0.89031"
                        z3="3.08019"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50997"
                        y3="-0.89029"
                        z3="3.08021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.50995"
                        y3="0.89047"
                        z3="3.08016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.05323"
                        y3="-0.00011"
                        z3="-2.77849"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8002"
                        y3="-0.00012"
                        z3="-2.45106"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.80028"
                        y3="-0.00003"
                        z3="-2.45098"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.05332"
                        y3="-0.00005"
                        z3="-2.77847"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.07842"
                        y3="-1.63904"
                        z3="-0.28245"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.11712"
                        y3="-2.46898"
                        z3="0.96369"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.11717"
                        y3="-2.46891"
                        z3="0.96374"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.07848"
                        y3="-1.63894"
                        z3="-0.28238"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.07846"
                        y3="1.63892"
                        z3="-0.28255"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.11717"
                        y3="2.46895"
                        z3="0.96354"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.11711"
                        y3="2.46902"
                        z3="0.96363"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.07844"
                        y3="1.63902"
                        z3="-0.28245"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.56309"
                        y3="-4.08089"
                        z3="-1.43189"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.8336"
                        y3="-3.25448"
                        z3="-2.38423"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.11871"
                        y3="-3.12153"
                        z3="-2.8755"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.56327"
                        y3="-4.08084"
                        z3="-1.43189"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.11879"
                        y3="-3.12148"
                        z3="-2.87547"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.8337"
                        y3="-3.25436"
                        z3="-2.38427"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.56317"
                        y3="4.08074"
                        z3="-1.43217"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.83365"
                        y3="3.25424"
                        z3="-2.38446"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.11875"
                        y3="3.12128"
                        z3="-2.87569"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.83365"
                        y3="3.25434"
                        z3="-2.38436"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.56313"
                        y3="4.0808"
                        z3="-1.43208"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.11877"
                        y3="3.12136"
                        z3="-2.87563"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.74583"
                        y3="0.89534"
                        z3="3.2139"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.66661"
                        y3="0.0000"
                        z3="1.96704"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.74582"
                        y3="-0.89525"
                        z3="3.21396"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.74574"
                        y3="0.89542"
                        z3="3.21403"/>
                  <atom elementType="H"
                        id="a58"
                        x3="4.74578"
                        y3="-0.89517"
                        z3="3.21406"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.66658"
                        y3="0.00012"
                        z3="1.96718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
               </bondArray>
               <formula concise="C 16 H 36 Si 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.7696999999998</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/C16H36Si7/c1-17-7-19(3)13-20(4,8-17)16-22(6)10-18(2)9-21(5,14-22)15(19)23(16,11-17)12-18/h15-16H,7-14H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,10,11,12,13,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/rA:59SiSiSiSiSiSiSiCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s3;s1s4s5;s1s6;s1s7;s2s4;s3s5;s2s6;s3s7;s4s6;s5s7;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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-20682.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=000141286-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000141286</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">28 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000072 0.000016 0.004619 0.001262</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.520176e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3480.6878657099</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H36Si7</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="Si"
                                 id="a1"
                                 x3="0.000014"
                                 y3="-0.00003"
                                 z3="1.288517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="1.650076"
                                 y3="1.600029"
                                 z3="-0.905824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a3"
                                 x3="-1.650088"
                                 y3="1.600021"
                                 z3="-0.9058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="1.650066"
                                 y3="-1.599973"
                                 z3="-0.90592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a5"
                                 x3="-1.650095"
                                 y3="-1.599982"
                                 z3="-0.90587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a6"
                                 x3="3.194029"
                                 y3="-0.000048"
                                 z3="1.422499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a7"
                                 x3="-3.1940"
                                 y3="-0.000026"
                                 z3="1.422567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000003"
                                 y3="1.542149"
                                 z3="0.107913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000001"
                                 y3="-1.54215"
                                 z3="0.107832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.558928"
                                 y3="-0.000073"
                                 z3="2.417707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.558877"
                                 y3="-0.000057"
                                 z3="2.417739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.802358"
                                 y3="0.00006"
                                 z3="-1.965779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.802408"
                                 y3="0.000043"
                                 z3="-1.965738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.145677"
                                 y3="1.568422"
                                 z3="0.313652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.145664"
                                 y3="1.568435"
                                 z3="0.313707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.145666"
                                 y3="-1.568452"
                                 z3="0.313556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.145671"
                                 y3="-1.56844"
                                 z3="0.313637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.797905"
                                 y3="3.165353"
                                 z3="-2.007963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.797917"
                                 y3="3.16533"
                                 z3="-2.007959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.797872"
                                 y3="-3.16522"
                                 z3="-2.00817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.797939"
                                 y3="-3.165244"
                                 z3="-2.008094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.735896"
                                 y3="-0.000095"
                                 z3="2.562673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.735835"
                                 y3="-0.000053"
                                 z3="2.562784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.000001"
                                 y3="2.450289"
                                 z3="0.756065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.000015"
                                 y3="-2.450321"
                                 z3="0.755941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.510016"
                                 y3="-0.890477"
                                 z3="3.078112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.510027"
                                 y3="0.890282"
                                 z3="3.078176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.509953"
                                 y3="0.890302"
                                 z3="3.078201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.50996"
                                 y3="-0.890456"
                                 z3="3.078149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.053234"
                                 y3="0.000085"
                                 z3="-2.780498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.800205"
                                 y3="0.000068"
                                 z3="-2.453066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.800272"
                                 y3="0.000059"
                                 z3="-2.452991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.053311"
                                 y3="0.000059"
                                 z3="-2.780482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.078451"
                                 y3="1.638979"
                                 z3="-0.284464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.117161"
                                 y3="2.46893"
                                 z3="0.96168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.117129"
                                 y3="2.468948"
                                 z3="0.961728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.07845"
                                 y3="1.638992"
                                 z3="-0.28439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.078441"
                                 y3="-1.638983"
                                 z3="-0.284559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.117139"
                                 y3="-2.468998"
                                 z3="0.961533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.117139"
                                 y3="-2.468979"
                                 z3="0.961622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.078457"
                                 y3="-1.638969"
                                 z3="-0.284462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.563157"
                                 y3="4.080862"
                                 z3="-1.433902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.833647"
                                 y3="3.254438"
                                 z3="-2.386244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.118762"
                                 y3="3.121509"
                                 z3="-2.877507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.563207"
                                 y3="4.080849"
                                 z3="-1.433901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.118742"
                                 y3="3.121489"
                                 z3="-2.877479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.833649"
                                 y3="3.254389"
                                 z3="-2.386277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.563124"
                                 y3="-4.080768"
                                 z3="-1.434176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.833608"
                                 y3="-3.254283"
                                 z3="-2.386472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.118717"
                                 y3="-3.121305"
                                 z3="-2.877703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.833685"
                                 y3="-3.254306"
                                 z3="-2.386369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.563183"
                                 y3="-4.080785"
                                 z3="-1.434089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.118804"
                                 y3="-3.121349"
                                 z3="-2.877643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.745827"
                                 y3="-0.895412"
                                 z3="3.211891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.666619"
                                 y3="-0.000082"
                                 z3="1.965028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.74584"
                                 y3="0.895174"
                                 z3="3.211953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.745745"
                                 y3="-0.895357"
                                 z3="3.212019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.745759"
                                 y3="0.895229"
                                 z3="3.212048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.666576"
                                 y3="-0.000051"
                                 z3="1.965167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a53" order="S"/>
                           <bond atomRefs2="a22 a55" order="S"/>
                           <bond atomRefs2="a22 a54" order="S"/>
                           <bond atomRefs2="a22 a56" order="S"/>
                           <bond atomRefs2="a23 a59" order="S"/>
                           <bond atomRefs2="a23 a57" order="S"/>
                           <bond atomRefs2="a23 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 36 Si 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">388.7696999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H36Si7/c1-17-7-19(3)13-20(4,8-17)16-22(6)10-18(2)9-21(5,14-22)15(19)23(16,11-17)12-18/h15-16H,7-14H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,10,11,12,13,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/rA:59SiSiSiSiSiSiSiCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2s3;s1s4s5;s1s6;s1s7;s2s4;s3s5;s2s6;s3s7;s4s6;s5s7;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2327454 0.1426714 0.1380039</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= 28441 NPrTT= 129870 LenC2= 24847 LenP2D= 68949.</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= 358 RedAO= T EigKep= 1.79D-03 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 335 335 335 335 335 MxSgAt= 59 MxSgA2= 59.</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">-2654.78911637654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.15917499637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370058619837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91190359756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.752728601190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91029295788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001610639678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91543678727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005143829389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91556678135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129994072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91557572697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008945628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91506080746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000514919510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507186494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011057475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507140253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000462406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507222307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000820537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2655.91507224270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-2655.91507224</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">2.645329259095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.324667835395e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.464746156899e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408052 IEndB=      408052 NGot=   939524096 MDV=   939261207</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939261207 LenY=   939132602</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">Fock matrices will be formed incrementally for  20 cycles.</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523144 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 4.09D+02 5.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 2.51D+01 6.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 7.46D-02 2.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 4.76D-05 5.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 2.81D-09 4.59D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 4.22D-13 6.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 1.54D-15 4.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 804 with 180 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 328.35 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">365.817 0.000 313.870 -0.001 0.000 305.365</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">579.945 0.000 556.400 0.000 0.000 553.546</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">PT17542.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T23:40:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-65.43828 -65.43410 -65.43410 -65.43410 -65.43410 -65.42891 -65.42891 -9.86393 -9.86392 -9.86392 -9.86392 -9.86377 -9.86377 -9.86108 -9.86108 -9.85811 -9.85810 -9.85757 -9.85757 -9.85727 -9.85727 -9.85727 -9.85726 -5.05688 -5.05337 -5.05334 -5.05333 -5.05333 -5.04928 -5.04927 -3.46754 -3.46733 -3.46717 -3.46391 -3.46391 -3.46390 -3.46388 -3.46378 -3.46377 -3.46377 -3.46376 -3.46365 -3.46363 -3.46362 -3.46361 -3.45974 -3.45974 -3.45964 -3.45964 -3.45953 -3.45953 -0.66636 -0.64717 -0.63111 -0.62990 -0.62099 -0.61789 -0.61522 -0.60053 -0.59786 -0.59341 -0.59148 -0.58970 -0.58795 -0.58041 -0.58015 -0.57286 -0.42044 -0.41565 -0.41401 -0.41236 -0.40683 -0.40588 -0.39676 -0.37844 -0.36670 -0.36397 -0.36285 -0.36004 -0.35911 -0.35076 -0.34807 -0.34801 -0.34614 -0.34589 -0.34205 -0.33915 -0.33785 -0.33721 -0.33497 -0.33376 -0.33207 -0.32680 -0.32497 -0.31964 -0.31436 -0.30196 -0.29789 -0.29160 -0.28432 -0.28231 -0.27484 -0.26957 -0.25718 -0.25117 -0.25019 -0.24922 -0.24698 -0.23854 -0.23079 -0.22612 -0.22534 -0.21791 -0.21279 -0.20717</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">0.02793 0.02907 0.04003 0.04307 0.04891 0.05548 0.05883 0.06389 0.06401 0.07083 0.07142 0.07748 0.08608 0.08682 0.09010 0.09038 0.10001 0.10201 0.10719 0.11146 0.11487 0.11605 0.12009 0.12352 0.12634 0.13077 0.13626 0.13638 0.14102 0.14206 0.14573 0.14893 0.14965 0.14971 0.15249 0.16073 0.16189 0.16392 0.16709 0.16745 0.17018 0.17590 0.17618 0.18557 0.18725 0.18981 0.19058 0.19245 0.19523 0.19604 0.19781 0.19883 0.20170 0.20567 0.20707 0.20825 0.20922 0.21008 0.21878 0.22170 0.23766 0.23953 0.24732 0.25494 0.25712 0.25773 0.25946 0.26529 0.26656 0.26951 0.27532 0.27577 0.27696 0.28633 0.28689 0.28708 0.29259 0.29427 0.29673 0.30664 0.31221 0.32263 0.32785 0.33307 0.33318 0.34933 0.35872 0.38432 0.39325 0.39696 0.40745 0.41593 0.42164 0.42445 0.44061 0.44553 0.45215 0.45411 0.46524 0.47585 0.48853 0.48893 0.49878 0.50862 0.51298 0.52299 0.52733 0.53069 0.54132 0.54314 0.54533 0.55468 0.56070 0.57320 0.58013 0.58469 0.59870 0.60099 0.61711 0.62740 0.62862 0.63151 0.63607 0.65128 0.66068 0.66801 0.68425 0.68936 0.70767 0.70937 0.72412 0.73291 0.75412 0.78719 0.79012 0.80676 0.81218 0.82789 0.82957 0.86184 0.86605 0.87021 0.87171 0.87292 0.91333 0.93696 0.96455 0.97273 0.97405 0.97930 0.98016 0.99882 1.00308 1.00646 1.01424 1.03605 1.05192 1.05254 1.06785 1.08715 1.08754 1.09047 1.09077 1.09781 1.10416 1.10888 1.11265 1.11678 1.12106 1.13249 1.14377 1.14913 1.14989 1.15793 1.16264 1.17959 1.18019 1.18334 1.18803 1.19999 1.20399 1.22616 1.25164 1.28515 1.28894 1.29907 1.31018 1.33470 1.35817 1.36797 1.40428 1.42633 4.93185 4.94636 4.97817 4.98888 4.99003 4.99307 5.04225 5.04967 5.06407 5.06753 5.08238 5.08500 5.11099 5.13599 5.16640 5.18167 5.19224 5.19811 5.22064 5.23759 5.32602 5.63735 5.67455 5.70602 5.72633 5.75172 5.78664 5.89115 22.60457 22.61301 22.61577 22.61610 22.62556 22.62704 22.63327 22.64045 22.64301 22.64503 22.66418 22.66495 22.67294 22.69046 22.69526 22.69831 142.94654 143.03977 143.04325 143.09800 143.12913 143.17326 143.29406</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Si Si Si Si Si Si Si C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">1.285641 1.311275 1.311268 1.311273 1.311276 1.279997 1.279996 -1.342195 -1.342197 -1.104251 -1.104251 -1.127998 -1.127997 -1.120697 -1.120695 -1.120696 -1.120696 -0.996697 -0.996694 -0.996696 -0.996696 -1.002613 -1.002613 0.264982 0.264982 0.239261 0.239262 0.239262 0.239261 0.245610 0.247567 0.247567 0.245609 0.236874 0.241256 0.241256 0.236874 0.236874 0.241255 0.241255 0.236874 0.228036 0.232284 0.229663 0.228036 0.229664 0.232283 0.228037 0.232284 0.229663 0.232283 0.228036 0.229664 0.231068 0.231437 0.231068 0.231068 0.231068 0.231437</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Si Si Si Si Si Si Si C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">1.285641 1.311275 1.311268 1.311273 1.311276 1.279997 1.279996 -1.077213 -1.077215 -0.625729 -0.625729 -0.634821 -0.634821 -0.642568 -0.642566 -0.642567 -0.642567 -0.306714 -0.306711 -0.306713 -0.306713 -0.309040 -0.309040</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">5.02202584e-06 2.37912069e-06 8.17932304e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65816677e+02 3.51748198e-05 3.13870249e+02 -6.87574180e-04 1.30854406e-04 3.05364743e+02</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">-6.1645 -0.0025 -0.0023 -0.0017 9.8412 13.5016 41.7056 102.1170 110.7875</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">41.6156 102.1166 110.7875 115.0151 119.6885 123.7833 131.1952 131.1969 133.3562 135.0732 135.8007 137.3344 138.9918 139.0285 140.6053 147.4474 151.1147 169.1618 185.9989 190.9870 192.8488 199.4689 206.6403 210.3193 219.2241 222.8741 225.0175 227.7353 237.5675 241.0835 244.7871 266.6752 279.6326 292.3424 295.0297 304.2098 322.9803 327.4234 344.7074 381.2948 403.2650 533.4207 570.1045 579.6029 585.0300 597.7484 600.4032 603.5186 614.9143 617.7036 624.3521 627.6649 642.8769 644.9370 650.9514 663.8388 668.2541 673.8755 682.0688 705.3688 711.9457 719.0656 722.8450 730.0724 730.2353 736.4810 738.8421 739.1232 740.6490 744.5276 745.1698 750.5098 757.0545 757.1663 760.7367 760.9966 775.4488 799.2632 804.1575 814.5241 820.9550 839.8148 850.0511 852.4254 861.8359 878.4350 878.9717 880.1007 890.2243 947.4686 956.2067 993.7837 1006.6078 1021.3787 1023.4213 1032.8394 1039.9662 1043.8853 1046.4254 1051.0272 1056.8982 1063.0164 1069.0472 1072.2398 1073.1544 1081.3433 1082.7675 1086.5785 1091.8566 1280.3026 1280.3550 1284.4368 1284.5375 1291.0196 1291.2335 1378.5623 1384.9523 1384.9627 1387.3495 1387.4084 1400.0448 1402.9253 1421.7888 1437.5666 1437.7404 1442.9607 1443.1992 1447.6063 1447.6640 1447.6883 1447.7752 1453.5129 1453.7056 1459.5095 1460.4228 2952.2903 2952.9216 2970.5294 2970.6456 2971.1968 2971.3911 2973.2997 2974.3771 2974.9405 2975.2916 2978.4830 2978.6170 2979.9406 2979.9515 2980.0526 2981.0668 3036.4615 3036.5083 3036.9330 3037.0130 3039.3730 3041.4634 3049.6478 3056.8699 3079.2031 3079.4303 3080.8800 3080.9145 3081.3919 3081.4521 3082.0363 3082.0696 3090.2757 3090.3022 3096.5893 3096.7521</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">3.6790 2.6098 2.7742 1.3367 1.6267 1.3354 1.2858 2.1188 1.6799 1.0889 2.2912 1.3899 2.0288 1.9798 2.5895 3.3156 2.1980 2.5372 2.3714 3.3569 3.9350 3.1186 2.0277 2.8990 2.7366 3.0638 2.1840 2.7543 2.9290 2.1614 2.3859 2.9323 4.1669 4.1288 2.8842 5.5015 4.9578 5.3476 6.0787 3.0427 6.1713 3.8578 3.1198 4.4711 4.0700 3.8299 3.8590 4.3875 2.9768 1.4639 1.6380 3.8897 3.7787 1.7567 3.3237 4.0569 4.5027 4.0000 2.9708 2.5829 2.9688 6.1048 3.6684 3.0819 2.5985 3.5347 3.5506 3.2597 4.2463 2.3417 3.3531 2.9086 2.4133 2.5865 1.8891 1.6962 1.8669 1.3163 1.3257 1.4695 1.4262 1.4372 1.4112 1.5462 1.5185 1.9008 1.7650 1.9249 1.8688 1.0337 1.1087 1.0750 1.1542 1.0834 1.1162 1.1439 1.1370 1.3150 1.1931 1.1890 1.2988 1.2736 1.2103 1.1151 1.3284 1.3579 1.3271 1.3504 1.3588 1.2039 1.2031 1.1995 1.1996 1.1967 1.1966 1.0884 1.0859 1.0861 1.0851 1.0853 1.0807 1.0781 1.0800 1.0513 1.0515 1.0538 1.0534 1.0523 1.0522 1.0524 1.0524 1.0521 1.0521 1.0528 1.0522 1.0795 1.0803 1.0580 1.0580 1.0576 1.0573 1.0567 1.0487 1.0351 1.0426 1.0338 1.0352 1.0584 1.0443 1.0340 1.0500 1.0995 1.0994 1.0989 1.0988 1.0996 1.0989 1.0978 1.0945 1.0990 1.0988 1.0985 1.0984 1.0981 1.0980 1.0986 1.0986 1.0989 1.0988 1.0974 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0038 0.0160 0.0201 0.0104 0.0137 0.0121 0.0130 0.0215 0.0176 0.0117 0.0249 0.0154 0.0231 0.0225 0.0302 0.0425 0.0296 0.0428 0.0483 0.0721 0.0862 0.0731 0.0510 0.0756 0.0775 0.0897 0.0652 0.0842 0.0974 0.0740 0.0842 0.1229 0.1920 0.2079 0.1479 0.3000 0.3047 0.3378 0.4256 0.2606 0.5913 0.6467 0.5974 0.8850 0.8207 0.8063 0.8196 0.9416 0.6632 0.3291 0.3762 0.9029 0.9201 0.4305 0.8298 1.0534 1.1847 1.0702 0.8143 0.7572 0.8866 1.8598 1.1293 0.9678 0.8164 1.1296 1.1420 1.0492 1.3724 0.7648 1.0970 0.9653 0.8149 0.8737 0.6441 0.5788 0.6614 0.4954 0.5051 0.5744 0.5663 0.5972 0.6008 0.6619 0.6645 0.8642 0.8034 0.8785 0.8726 0.5467 0.5973 0.6255 0.6891 0.6659 0.6888 0.7190 0.7245 0.8443 0.7698 0.7738 0.8548 0.8479 0.8149 0.7553 0.9014 0.9355 0.9167 0.9394 0.9544 1.1626 1.1620 1.1660 1.1662 1.1751 1.1755 1.2187 1.2271 1.2275 1.2306 1.2309 1.2480 1.2502 1.2863 1.2801 1.2806 1.2927 1.2927 1.2993 1.2992 1.2996 1.2996 1.3097 1.3100 1.3213 1.3222 5.5438 5.5499 5.5006 5.5008 5.5011 5.5002 5.5041 5.4662 5.3977 5.4378 5.4034 5.4111 5.5378 5.4638 5.4101 5.4977 5.9729 5.9724 5.9714 5.9711 5.9848 5.9891 6.0155 6.0259 6.1392 6.1389 6.1432 6.1431 6.1429 6.1426 6.1484 6.1483 6.1830 6.1826 6.1997 6.1995</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">0.0000 0.0380 0.0639 0.2501 0.0000 0.0000 0.0759 0.0354 0.1655 0.0000 0.3656 0.0143 0.0003 0.4249 0.3544 0.0000 0.7841 0.5720 0.5476 0.0000 0.0511 0.1598 0.4698 1.0976 1.3387 0.0000 2.2378 0.0000 1.4544 9.8250 0.8850 0.0660 0.2531 0.0000 0.2855 1.4968 0.1899 0.0173 0.4429 0.1187 0.0058 12.3842 0.0974 21.8471 5.0917 0.0000 16.5914 17.0804 5.8741 0.0000 2.1796 2.1795 3.9619 0.0057 0.0000 5.6085 0.8772 0.2393 5.6446 0.0000 14.2149 76.5111 2.3969 55.9059 0.0011 98.7897 0.0001 15.9100 9.2171 116.4676 28.8298 3.6891 9.0140 0.0003 83.3171 28.7584 1.6038 0.0000 0.1394 0.0000 26.8600 35.0688 26.2464 40.9525 0.0000 684.5271 224.6121 450.9316 193.0923 0.0000 8.1754 0.0000 13.1884 0.2028 20.7321 16.2844 0.0000 66.4255 0.0000 4.6350 0.0796 0.0000 132.2132 0.6995 93.9890 88.1593 0.0000 185.2502 56.0444 0.0037 5.4221 41.9839 23.3736 81.0630 37.8287 1.0960 2.1613 5.5188 18.4004 0.0007 14.5975 14.9608 14.8144 0.0002 32.2857 0.0000 2.0681 12.3059 0.0019 5.2037 10.5389 7.2034 6.7281 0.6531 23.6764 3.6009 9.4614 0.0001 30.5951 30.5157 0.4821 0.0027 4.3531 46.7067 52.6847 0.0000 2.6883 14.1102 0.4661 63.7097 40.5483 0.0001 5.1670 9.6371 18.4916 0.0000 18.7634 19.9464 4.5435 0.0045 56.8076 17.6943 17.7656 8.0023 17.1637 0.0097 37.8033 0.2813 25.7390 7.4973 34.7719</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="59">14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="1.599997"
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                        y3="-0.000004"
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                        y3="0.000063"
                        z3="1.424577"/>
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                        id="a59"
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                        y3="0.000122"
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               <bondArray>
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                  <bond atomRefs2="a1 a10" order="S"/>
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                  <bond atomRefs2="a2 a12" order="S"/>
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                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
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                  <bond atomRefs2="a8 a24" order="S"/>
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                  <bond atomRefs2="a23 a58" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">388.7696999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H36Si7/c1-17-7-19(3)13-20(4,8-17)16-22(6)10-18(2)9-21(5,14-22)15(19)23(16,11-17)12-18/h15-16H,7-14H2,1-6H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
