<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="Cl"
                        id="a1"
                        x3="-3.8486"
                        y3="-2.7333"
                        z3="0.0001"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="0.6755"
                        y3="0.6717"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8709"
                        y3="-0.2831"
                        z3="-1.3613"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.8712"
                        y3="-0.2837"
                        z3="1.3618"/>
                  <atom elementType="O" id="a5" x3="1.8566" y3="1.8590" z3="0.0006"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.8356"
                        y3="1.3674"
                        z3="0.0003"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.6614"
                        y3="-0.7019"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1164"
                        y3="-1.3377"
                        z3="-1.1967"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1886"
                        y3="-1.1818"
                        z3="1.2953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.0545"
                        y3="0.7010"
                        z3="-0.0996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5900"
                        y3="-1.5109"
                        z3="-1.2726"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1336"
                        y3="-0.3310"
                        z3="2.0225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0540"
                        y3="1.6716"
                        z3="-0.7500"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1088"
                        y3="0.8613"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.3023"
                        y3="-0.5157"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1949"
                        y3="1.7295"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5986"
                        y3="-1.0309"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.4910"
                        y3="1.2143"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.6929"
                        y3="-0.1658"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5599"
                        y3="-2.3397"
                        z3="-1.2603"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.4665"
                        y3="-0.8126"
                        z3="-2.0940"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0637"
                        y3="-1.2464"
                        z3="1.9546"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8229"
                        y3="-2.2121"
                        z3="1.2039"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9753"
                        y3="0.7369"
                        z3="-0.6959"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3389"
                        y3="1.0824"
                        z3="0.8889"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3661"
                        y3="-2.0581"
                        z3="-2.1967"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.1999"
                        y3="-2.1418"
                        z3="-0.4639"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.9462"
                        y3="-0.8007"
                        z3="2.9961"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.4978"
                        y3="0.6775"
                        z3="2.2559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.5355"
                        y3="2.6562"
                        z3="-0.7994"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.8325"
                        y3="1.4078"
                        z3="-1.7919"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4733"
                        y3="-1.2163"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0421"
                        y3="2.8050"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.3430"
                        y3="1.8878"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.7085"
                        y3="-0.5530"
                        z3="0.0001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 Cl 1 N 1 O 4 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.6711999999998</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/C12H16ClNO4Si/c13-11-2-1-3-12(10-11)18-19-15-7-4-14(5-8-16-19)6-9-17-19/h1-3,10H,4-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,8,9,10,11,12,13,15,17,14,1,7,3,4,5,6,2/E:(4,5,6)(7,8,9)(15,16,17)/CRV:1.3,2.3,3.3,10.3,11.3,12.3/rA:35ClSiOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s4s9;s5s10;s6;s14;s14;s1s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31943.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=000100726.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">000100726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 28 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">17 3 4 5 6 11 12 13 14 8 9 10 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 15 16 17 32 18 33 19 19 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7207 1.6744 1.6747 1.6747 1.6636 1.4256 1.4256 1.4256 1.3701 1.4604 1.4603 1.4603 1.5381 1.0976 1.097 1.5381 1.0976 1.0971 1.5382 1.0976 1.097 1.0971 1.0974 1.0971 1.0974 1.0971 1.0974 1.3905 1.3905 1.3949 1.0854 1.3947 1.0863 1.395 1.3948 1.0861 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">3 3 3 4 4 5 2 2 2 2 8 8 9 7 7 7 11 11 20 7 7 7 12 12 22 7 7 7 13 13 24 3 3 3 8 8 26 4 4 4 9 9 28 5 5 5 10 10 30 6 6 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 2 2 2 3 4 5 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 5 6 5 6 6 11 12 13 14 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 15 16 16 17 32 32 18 33 33 15 19 19 19 34 34 18 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">108.7923 108.7903 110.1492 108.7769 110.1645 110.129 119.9572 119.9447 119.939 133.601 117.5778 117.5814 117.5939 117.3755 107.1052 110.0357 107.1777 109.2842 105.1069 117.3724 107.1063 110.0376 107.184 109.2826 105.1023 117.3773 107.109 110.0299 107.176 109.2836 105.1098 113.9955 105.9154 111.2034 107.4745 112.4059 105.156 113.9928 105.9157 111.2211 107.4525 112.4128 105.1533 113.994 105.9237 111.2213 107.4488 112.3993 105.1632 119.6769 119.6841 120.6389 119.6738 122.2026 118.1236 119.6842 120.5518 119.7639 120.0291 119.9739 119.997 120.0008 119.996 120.0031 120.0052 120.8024 119.1924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">4 5 6 3 5 6 3 4 6 3 4 5 2 2 2 2 2 2 2 2 2 2 2 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 16 16 6 6 15 15 14 14 32 32 14 14 33 33 1 1 15 15 16 16 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">11 11 11 12 12 12 13 13 13 14 14 14 8 26 27 9 28 29 10 30 31 15 16 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 17 32 17 32 18 33 18 33 1 19 1 19 19 34 19 34 18 35 18 35 17 35 17 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-21.775 96.5795 -142.6203 96.5662 -21.7967 -142.598 -21.7673 96.5968 -142.58 59.9939 -60.0251 179.9878 -75.9916 166.0573 52.3396 -75.9921 166.0852 52.3619 -76.002 166.0739 52.3344 0.0255 -179.9936 47.9284 -72.5573 173.7097 -101.6598 137.8545 24.1215 -101.6785 137.8287 24.0997 47.9058 -72.5869 173.684 47.9334 -72.5544 173.7101 -101.6499 137.8624 24.1269 66.5584 -176.3887 -61.1575 -172.9939 -55.941 59.2902 -59.5929 57.46 172.6912 66.5904 -176.3725 -61.1541 -172.9576 -55.9204 59.298 -59.5596 57.4775 172.696 66.5677 -176.3869 -61.1661 -172.9796 -55.9343 59.2866 -59.5764 57.4689 172.6898 179.9807 0.0307 0.0 -179.9501 -179.9807 0.0131 0.0 179.9939 -179.9923 -0.0047 -0.0402 179.9474 0.0047 180.0 -179.9892 0.0061 179.9971 -0.0064 0.0095 -179.9939 -0.0095 179.9939 179.9953 -0.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 59098 LenC2= 10468 LenP2D= 32920.</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= 238 RedAO= T EigKep= 6.81D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 18 out of a maximum of 206</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00212 0.00547 0.00761 0.00811 0.00848 0.01955 0.02157 0.02157 0.02159 0.02167 0.02170 0.02189 0.02201 0.02218 0.02372 0.02544 0.02854 0.02952 0.04046 0.04275 0.04288 0.04948 0.05029 0.05295 0.05592 0.05729 0.05779 0.06035 0.06174 0.06877 0.07588 0.08526 0.08626 0.08868 0.08890 0.09145 0.09388 0.11338 0.11462 0.11565 0.11631 0.11682 0.12407 0.14371 0.14527 0.15626 0.15748 0.15993 0.16003 0.16012 0.16898 0.18730 0.19200 0.20039 0.20465 0.21295 0.21888 0.22220 0.22479 0.24033 0.24975 0.25602 0.27120 0.27673 0.27932 0.29306 0.30761 0.33951 0.33974 0.33977 0.33987 0.33996 0.34004 0.34008 0.34019 0.34045 0.34061 0.34098 0.34392 0.34899 0.34953 0.35191 0.35259 0.35284 0.35573 0.37344 0.38310 0.38510 0.40054 0.40403 0.41566 0.42443 0.42740 0.43246 0.46535 0.46626 0.47437 0.48865 0.52478</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13200255D-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">0.00096637 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">3.47112 3.30683 3.31453 3.29301 3.26821 2.74641 2.74881 2.74462 2.61288 2.82587 2.82602 2.82550 2.92386 2.09396 2.08626 2.92261 2.09408 2.08600 2.92376 2.09404 2.08622 2.08469 2.09729 2.08417 2.09633 2.08426 2.09756 2.68624 2.68018 2.65400 2.06558 2.66361 2.06626 2.65896 2.67708 2.07032 2.06539 2.03686 2.08099 1.71718 2.06640 1.74830 1.66495 2.10463 2.10019 2.09567 2.33051 2.00283 2.00317 2.00488 1.87455 1.95220 1.88077 1.95527 1.90370 1.89550 1.87407 1.95240 1.88268 1.95466 1.90370 1.89460 1.87114 1.95346 1.88231 1.95578 1.90385 1.89548 1.90753 1.87845 1.91737 1.93221 1.93733 1.88999 1.90361 1.87995 1.91462 1.93396 1.93859 1.89215 1.90843 1.87555 1.91908 1.93305 1.93585 1.89089 2.14287 2.04255 2.09745 2.06045 2.09705 2.12523 2.09077 2.06684 2.12558 2.06073 2.06938 2.15306 2.11513 2.08764 2.08041 2.04946 2.11271 2.12100 -1.05518 1.61631 -2.90348 1.65291 -1.02263 -2.80047 -1.02198 1.64160 -2.81535 1.20294 -0.87757 -2.97456 -0.69490 -2.79429 1.43467 -0.72489 -2.82503 1.40198 -0.72573 -2.82493 1.40367 0.37355 -2.79501 1.41107 -0.74113 -2.82331 -2.49339 1.63760 -0.44458 -2.48318 1.64877 -0.43364 1.42204 -0.72920 -2.81161 1.41656 -0.73475 -2.81864 -2.48880 1.64307 -0.44082 0.79103 2.85716 -1.32648 2.94134 -1.27571 0.82384 -1.24276 0.82337 2.92292 0.79361 2.86021 -1.31869 2.94345 -1.27313 0.83116 -1.24217 0.82443 2.92872 0.79889 2.86253 -1.32040 2.94877 -1.27078 0.82948 -1.23494 0.82870 2.92896 3.12464 0.01483 0.01084 -3.09898 -3.12201 0.02115 -0.00664 3.13652 3.14135 -0.00674 -0.03256 3.10253 -0.00210 -3.14009 3.13787 -0.00012 3.13337 -0.00495 -0.00170 -3.14002 0.00619 -3.13869 -3.13899 -0.00068</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00004 0.00008 0.00008 0.00008 -0.00002 0.00008 0.00008 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00006 -0.00014 -0.00004 -0.00001 -0.00004 -0.00003 -0.00011 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00005 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00051 -0.00025 -0.00032 -0.00013 -0.00039 -0.00028 -0.00047 -0.00022 -0.00039 -0.00095 -0.00089 -0.00092 0.00044 0.00046 0.00048 0.00029 0.00031 0.00033 0.00038 0.00040 0.00042 -0.00029 -0.00027 -0.00009 -0.00008 -0.00004 -0.00014 -0.00013 -0.00008 -0.00015 -0.00015 -0.00011 -0.00011 -0.00010 -0.00007 -0.00011 -0.00010 -0.00007 -0.00014 -0.00013 -0.00009 -0.00012 -0.00014 -0.00011 -0.00012 -0.00014 -0.00011 -0.00015 -0.00017 -0.00014 -0.00006 -0.00008 -0.00005 -0.00008 -0.00010 -0.00007 -0.00009 -0.00012 -0.00009 -0.00009 -0.00009 -0.00007 -0.00010 -0.00010 -0.00008 -0.00012 -0.00013 -0.00010 0.00006 0.00013 0.00003 0.00011 -0.00005 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00008 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00004 0.00008 0.00009 0.00009 -0.00003 0.00006 0.00006 0.00006 -0.00002 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00005 0.00002 -0.00018 -0.00003 -0.00003 -0.00006 -0.00004 -0.00013 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00045 -0.00019 -0.00023 -0.00012 -0.00040 -0.00027 -0.00034 -0.00006 -0.00028 -0.00145 -0.00143 -0.00141 0.00035 0.00036 0.00038 0.00032 0.00032 0.00036 0.00023 0.00023 0.00023 -0.00006 -0.00004 -0.00009 -0.00007 -0.00001 -0.00016 -0.00014 -0.00009 -0.00011 -0.00013 -0.00008 -0.00004 -0.00006 0.00000 -0.00006 -0.00005 -0.00004 -0.00013 -0.00012 -0.00011 -0.00011 -0.00013 -0.00009 -0.00013 -0.00015 -0.00011 -0.00017 -0.00019 -0.00015 -0.00007 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00005 -0.00004 -0.00004 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 0.00004 0.00012 0.00003 0.00010 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 0.00000 -0.00008 -0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">3.47115 3.30691 3.31462 3.29310 3.26818 2.74647 2.74887 2.74467 2.61285 2.82589 2.82604 2.82552 2.92382 2.09396 2.08625 2.92257 2.09408 2.08599 2.92370 2.09404 2.08621 2.08469 2.09728 2.08417 2.09632 2.08426 2.09755 2.68624 2.68016 2.65399 2.06558 2.66361 2.06626 2.65895 2.67707 2.07031 2.06539 2.03690 2.08105 1.71713 2.06642 1.74813 1.66492 2.10460 2.10013 2.09563 2.33038 2.00282 2.00315 2.00485 1.87460 1.95217 1.88079 1.95524 1.90374 1.89547 1.87411 1.95237 1.88266 1.95467 1.90372 1.89458 1.87111 1.95345 1.88233 1.95579 1.90387 1.89547 1.90753 1.87843 1.91733 1.93221 1.93737 1.88999 1.90363 1.87993 1.91459 1.93396 1.93863 1.89215 1.90844 1.87556 1.91906 1.93303 1.93586 1.89090 2.14285 2.04257 2.09744 2.06045 2.09710 2.12518 2.09078 2.06684 2.12557 2.06074 2.06937 2.15306 2.11512 2.08764 2.08042 2.04946 2.11272 2.12100 -1.05563 1.61612 -2.90371 1.65279 -1.02303 -2.80073 -1.02232 1.64153 -2.81563 1.20149 -0.87900 -2.97596 -0.69454 -2.79393 1.43504 -0.72456 -2.82471 1.40234 -0.72550 -2.82470 1.40390 0.37349 -2.79506 1.41098 -0.74120 -2.82332 -2.49355 1.63746 -0.44467 -2.48329 1.64864 -0.43372 1.42200 -0.72926 -2.81161 1.41650 -0.73480 -2.81868 -2.48894 1.64295 -0.44093 0.79092 2.85703 -1.32657 2.94121 -1.27586 0.82372 -1.24293 0.82318 2.92276 0.79353 2.86013 -1.31876 2.94338 -1.27322 0.83109 -1.24225 0.82434 2.92864 0.79884 2.86249 -1.32044 2.94869 -1.27085 0.82942 -1.23501 0.82864 2.92891 3.12469 0.01495 0.01086 -3.09887 -3.12206 0.02111 -0.00668 3.13649 3.14135 -0.00674 -0.03264 3.10245 -0.00208 -3.14009 3.13788 -0.00013 3.13336 -0.00498 -0.00171 -3.14004 0.00619 -3.13868 -3.13897 -0.00065</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">0.000029 0.000004 0.005791 0.000966</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">-2.548421e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">17 3 4 5 6 11 12 13 14 8 9 10 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 15 16 17 32 18 33 19 19 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8368 1.7499 1.754 1.7426 1.7295 1.4533 1.4546 1.4524 1.3827 1.4954 1.4955 1.4952 1.5472 1.1081 1.104 1.5466 1.1081 1.1039 1.5472 1.1081 1.104 1.1032 1.1098 1.1029 1.1093 1.1029 1.11 1.4215 1.4183 1.4044 1.0931 1.4095 1.0934 1.4071 1.4166 1.0956 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">3 3 3 4 4 5 2 2 2 2 8 8 9 7 7 7 11 11 20 7 7 7 12 12 22 7 7 7 13 13 24 3 3 3 8 8 26 4 4 4 9 9 28 5 5 5 10 10 30 6 6 15 14 14 17 14 14 18 1 1 15 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 2 2 2 3 4 5 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 5 6 5 6 6 11 12 13 14 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 15 16 16 17 32 32 18 33 33 15 19 19 19 34 34 18 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">116.7035 119.2318 98.3873 118.3958 100.1704 95.3948 120.5864 120.3323 120.0731 133.5286 114.7539 114.773 114.871 107.4039 111.8526 107.7604 112.0284 109.0742 108.6044 107.3762 111.8641 107.8695 111.9938 109.0742 108.5525 107.2083 111.9251 107.8484 112.0579 109.0827 108.603 109.2934 107.6271 109.8572 110.7072 111.0011 108.2883 109.0688 107.7132 109.6998 110.8077 111.0732 108.4124 109.3449 107.4613 109.9552 110.7554 110.9161 108.34 122.7775 117.0292 120.1752 118.0551 120.1521 121.7668 119.7921 118.4211 121.7868 118.0711 118.5668 123.3611 121.1878 119.6129 119.1989 117.4257 121.0496 121.5245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 5 6 3 5 6 3 4 6 3 4 5 2 2 2 2 2 2 2 2 2 2 2 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 16 16 6 6 15 15 14 14 32 32 14 14 33 33 1 1 15 15 16 16 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">11 11 11 12 12 12 13 13 13 14 14 14 8 26 27 9 28 29 10 30 31 15 16 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 17 32 17 32 18 33 18 33 1 19 1 19 19 34 19 34 18 35 18 35 17 35 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-60.4571 92.6075 -166.3573 94.7048 -58.5924 -160.4549 -58.5552 94.0565 -161.3078 68.9237 -50.2812 -170.4296 -39.8147 -160.1008 82.2003 -41.533 -161.8622 80.3275 -41.5812 -161.8567 80.4243 21.4026 -160.1425 80.8485 -42.4636 -161.7638 -142.8605 93.8275 -25.4727 -142.2755 94.4674 -24.8457 81.4767 -41.7803 -161.0934 81.1629 -42.0982 -161.4962 -142.5979 94.1411 -25.2569 45.3226 163.7032 -76.0016 168.5266 -73.0928 47.2024 -71.2049 47.1757 167.4708 45.4703 163.8777 -75.5555 168.6475 -72.945 47.6217 -71.171 47.2364 167.8032 45.7728 164.0108 -75.6533 168.9519 -72.8101 47.5258 -70.7569 47.4811 167.817 179.0289 0.8496 0.6209 -177.5583 -178.8779 1.2118 -0.3806 179.7091 179.9861 -0.3861 -1.8657 177.7621 -0.1204 -179.9141 179.7867 -0.007 179.5288 -0.2838 -0.0973 -179.9098 0.3549 -179.8335 -179.8506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-3.8486"
                                 y3="-2.7333"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="0.6755"
                                 y3="0.6717"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.8709"
                                 y3="-0.2831"
                                 z3="-1.3613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.8712"
                                 y3="-0.2837"
                                 z3="1.3618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="1.8566" y3="1.8590" z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.8356"
                                 y3="1.3674"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.6614"
                                 y3="-0.7019"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1164"
                                 y3="-1.3377"
                                 z3="-1.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.1886"
                                 y3="-1.1818"
                                 z3="1.2953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.0545"
                                 y3="0.7010"
                                 z3="-0.0996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5900"
                                 y3="-1.5109"
                                 z3="-1.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1336"
                                 y3="-0.3310"
                                 z3="2.0225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.0540"
                                 y3="1.6716"
                                 z3="-0.7500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1088"
                                 y3="0.8613"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.3023"
                                 y3="-0.5157"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1949"
                                 y3="1.7295"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5986"
                                 y3="-1.0309"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.4910"
                                 y3="1.2143"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.6929"
                                 y3="-0.1658"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.5599"
                                 y3="-2.3397"
                                 z3="-1.2603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.4665"
                                 y3="-0.8126"
                                 z3="-2.0940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0637"
                                 y3="-1.2464"
                                 z3="1.9546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.8229"
                                 y3="-2.2121"
                                 z3="1.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.9753"
                                 y3="0.7369"
                                 z3="-0.6959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.3389"
                                 y3="1.0824"
                                 z3="0.8889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3661"
                                 y3="-2.0581"
                                 z3="-2.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.1999"
                                 y3="-2.1418"
                                 z3="-0.4639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.9462"
                                 y3="-0.8007"
                                 z3="2.9961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.4978"
                                 y3="0.6775"
                                 z3="2.2559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.5355"
                                 y3="2.6562"
                                 z3="-0.7994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.8325"
                                 y3="1.4078"
                                 z3="-1.7919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4733"
                                 y3="-1.2163"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0421"
                                 y3="2.8050"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.3430"
                                 y3="1.8878"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.7085"
                                 y3="-0.5530"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 4 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6711999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO4Si/c13-11-2-1-3-12(10-11)18-19-15-7-4-14(5-8-16-19)6-9-17-19/h1-3,10H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,8,9,10,11,12,13,15,17,14,1,7,3,4,5,6,2/E:(4,5,6)(7,8,9)(15,16,17)/CRV:1.3,2.3,3.3,10.3,11.3,12.3/rA:35ClSiOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s4s9;s5s10;s6;s14;s14;s1s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.662288 0.000000 5.489132 1.674449 0.000000 5.489197 1.674745 2.723100 0.000000 7.323833 1.674717 2.723044 2.723057 0.000000 5.088606 1.663557 2.736832 2.737331 2.736715 0.000000 7.779890 3.286697 3.132827 3.132958 3.132972 4.950254 0.000000 7.203558 3.380605 2.486271 3.563392 3.638614 4.936464 1.460356 0.000000 7.321672 3.380556 3.638258 2.486232 3.563276 4.936561 1.460282 2.497915 0.000000 8.617618 3.380603 3.563095 3.638506 2.486316 4.936309 1.460314 2.497991 2.498092 0.000000 5.717727 2.687067 1.425646 2.993786 3.612249 3.973465 2.562016 1.538069 3.042686 3.513145 0.000000 6.756320 2.687146 3.612037 1.425628 2.993478 3.973664 2.561925 3.513202 1.538085 3.042727 3.541941 0.000000 8.222632 2.687008 2.993404 3.612134 1.425583 3.972968 2.562126 3.042913 3.513298 1.538208 3.541852 3.541793 0.000000 3.993501 2.790748 3.470033 3.470763 4.088986 1.370101 5.978194 5.793977 5.823639 6.166187 4.574681 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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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">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  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">11  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">12  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">13  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">14  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">15  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">16  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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">1   Cl 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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="238">0.74381 1.22405 0.97431 1.00989 1.08693 0.92409 1.80319 1.78351 1.80238 0.22692 0.22824 0.22760 0.93324 0.68577 0.91617 0.94552 0.53460 0.96500 0.74943 1.22072 0.89513 1.08469 0.80008 0.06516 1.97501 1.97382 1.97484 0.01015 0.01152 0.01114 0.43569 0.40694 0.41514 0.16513 0.14384 0.13418 1.13216 0.85969 0.91549 0.92985 1.22354 1.06509 1.20191 0.45924 0.31198 0.43859 1.13216 0.85969 0.91447 0.93186 1.09112 1.24556 1.15439 0.34863 0.49077 0.37795 1.13216 0.85970 0.91606 0.92867 1.04912 1.22042 1.22077 0.29358 0.45008 0.46955 1.13201 0.85982 0.90683 0.92015 1.01364 1.25126 1.26779 0.24840 0.49526 0.52281 1.15915 0.83119 0.81446 0.66229 1.20723 0.96983 0.90592 0.39927 0.10659 0.02791 1.17430 0.81421 0.73423 0.60885 0.87695 0.92920 0.84755 0.08540 0.20541 0.13644 1.17430 0.81422 0.73448 0.60679 0.91415 0.91275 0.82712 0.17269 0.16523 0.08733 1.17430 0.81421 0.73447 0.60672 0.90459 0.79817 0.95101 0.15538 0.06006 0.21150 1.17437 0.81417 0.74690 0.58476 0.86143 0.76121 0.98408 0.06667 0.08894 0.21594 1.17437 0.81418 0.74696 0.58854 0.74779 0.96703 0.89204 0.06993 0.15897 0.13998 1.17437 0.81417 0.74704 0.58609 0.76064 0.95563 0.88959 0.05160 0.18366 0.13503 1.17440 0.81406 0.77968 0.21503 0.78980 0.94276 0.82451 -0.11491 -0.12295 0.17669 1.17426 0.81401 0.75012 0.50169 0.93134 0.92103 0.81611 0.05767 0.10771 0.24097 1.17430 0.81411 0.75023 0.53028 0.91342 0.94836 0.79173 0.05119 0.19862 0.24062 1.17436 0.81392 0.75072 0.62927 0.96594 0.80040 0.83554 0.01531 -0.07901 0.25395 1.17439 0.81415 0.75842 0.49714 0.93836 0.92888 0.75617 0.05526 0.00698 0.24194 1.17432 0.81409 0.75069 0.50874 0.93365 0.91598 0.79286 0.12714 -0.00071 0.23407 0.51844 0.25120 0.51731 0.25493 0.51846 0.25205 0.51745 0.25572 0.51846 0.25194 0.51741 0.25508 0.51850 0.25651 0.51858 0.26529 0.51864 0.25724 0.51762 0.26020 0.51853 0.25760 0.51776 0.26155 0.51536 0.21130 0.51468 0.22178 0.51882 0.24317 0.51607 0.23059</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3687 -0.5241 0.0029</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4092</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4711 -125.2874 -125.3164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9265 -0.0498 -0.0257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5538 -5.2624 -5.2914 -6.9265 -0.0498 -0.0257</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.8138 44.6628 7.3525 18.8853 64.7063 -1.3154 42.5794 12.2346 -6.0763 -2.7823</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6252.0105 -1558.5592 -663.1093 -246.5211 -7.4186 -281.8158 -2.6233 13.4653 1.0645 -1336.8178 -1213.9527 -370.4340 -10.5921 -12.1706 -70.9695</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="Cl"
                                 id="a1"
                                 x3="-3.987585"
                                 y3="-2.3337"
                                 z3="1.767123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="0.874499"
                                 y3="0.495564"
                                 z3="-0.137189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.760513"
                                 y3="-0.521486"
                                 z3="-1.556612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.751772"
                                 y3="-0.305491"
                                 z3="1.418339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.763642"
                                 y3="1.991289"
                                 z3="-0.231204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.688797"
                                 y3="1.229809"
                                 z3="-0.226753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.004307"
                                 y3="-0.400974"
                                 z3="-0.059846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.133498"
                                 y3="-1.095181"
                                 z3="-1.378015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.960897"
                                 y3="-1.311413"
                                 z3="1.125745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.877012"
                                 y3="0.802154"
                                 z3="0.102816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.723209"
                                 y3="-1.58657"
                                 z3="-1.782452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.952344"
                                 y3="-0.710742"
                                 z3="2.132679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.167326"
                                 y3="1.981343"
                                 z3="-0.604037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.975433"
                                 y3="0.754787"
                                 z3="-0.051509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.266177"
                                 y3="-0.426418"
                                 z3="0.683933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.027617"
                                 y3="1.520603"
                                 z3="-0.615402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.611416"
                                 y3="-0.807222"
                                 z3="0.817213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.363717"
                                 y3="1.102647"
                                 z3="-0.451397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.68065"
                                 y3="-0.076018"
                                 z3="0.267764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.866814"
                                 y3="-1.92488"
                                 z3="-1.337085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.482507"
                                 y3="-0.352779"
                                 z3="-2.116828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.963812"
                                 y3="-1.450773"
                                 z3="1.575987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.589227"
                                 y3="-2.293467"
                                 z3="0.785247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.896581"
                                 y3="0.630718"
                                 z3="-0.295955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.953249"
                                 y3="1.021444"
                                 z3="1.182108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.692185"
                                 y3="-1.843039"
                                 z3="-2.854945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.43347"
                                 y3="-2.486218"
                                 z3="-1.200708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.65757"
                                 y3="-1.460164"
                                 z3="2.886239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.387141"
                                 y3="0.163446"
                                 z3="2.65933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.600709"
                                 y3="2.944858"
                                 z3="-0.287327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.265855"
                                 y3="1.899641"
                                 z3="-1.706615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.458191"
                                 y3="-0.994552"
                                 z3="1.152079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.771675"
                                 y3="2.426647"
                                 z3="-1.171406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.174101"
                                 y3="1.695669"
                                 z3="-0.889421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.714482"
                                 y3="-0.406635"
                                 z3="0.396007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 4 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6711999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO4Si/c13-11-2-1-3-12(10-11)18-19-15-7-4-14(5-8-16-19)6-9-17-19/h1-3,10H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,8,9,10,11,12,13,15,17,14,1,7,3,4,5,6,2/E:(4,5,6)(7,8,9)(15,16,17)/CRV:1.3,2.3,3.3,10.3,11.3,12.3/rA:35ClSiOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s4s9;s5s10;s6;s14;s14;s1s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.938940 0.000000 6.072542 1.749899 0.000000 5.166894 1.753972 2.982795 0.000000 7.468297 1.742587 3.012809 3.003343 0.000000 5.249394 1.729460 2.633640 2.671837 2.567943 0.000000 7.480629 2.312108 2.699898 2.695935 2.700284 4.040585 0.000000 7.882617 3.028728 2.447873 3.757104 3.566228 4.619623 1.495387 0.000000 7.052506 3.035330 3.558191 2.444939 3.765976 4.648368 1.495464 2.519001 0.000000 8.628754 3.027653 3.770715 3.567156 2.447845 4.597621 1.495189 2.519038 2.520480 0.000000 6.765417 2.786123 1.453339 3.581888 3.899883 4.021190 2.452392 1.547239 3.172570 3.728151 0.000000 6.168499 2.787333 3.881643 1.454608 3.595070 4.038352 2.451479 3.723962 1.546577 3.180181 4.018437 0.000000 8.685318 2.771740 3.600598 3.892880 1.452388 3.946749 2.449112 3.172567 3.725185 1.547185 4.025437 4.026552 0.000000 4.110344 2.862980 3.373368 3.274491 3.942323 1.382675 5.112110 5.593137 5.479276 5.854671 4.707237 4.727144 5.315797 0.000000 2.788238 3.374632 3.766953 3.108375 4.787716 2.461822 5.322769 5.818537 5.319843 6.291730 4.831585 4.469410 6.081048 1.421497 0.000000 4.631805 4.062746 4.405217 4.664173 4.829630 2.388659 6.354936 6.736709 6.849396 6.978962 5.795419 6.109899 6.212064 1.418288 2.461494 0.000000 1.836836 4.767764 4.983017 4.432888 6.149967 3.712286 6.685961 7.099001 6.598841 7.692660 5.985305 5.717971 7.466418 2.423013 1.404437 2.794992 0.000000 4.107528 5.282631 5.487899 5.625567 6.195378 3.683975 7.530071 7.867484 7.871788 8.264809 6.786330 7.061052 7.583668 2.446389 2.833141 1.409520 2.413074 0.000000 2.797418 5.599141 5.756131 5.557670 6.786135 4.229022 7.698799 8.050354 7.788170 8.604184 6.891631 6.919350 8.159872 2.847872 2.475006 2.462052 1.407059 1.416647 0.000000 8.455462 4.031408 3.415672 4.462989 4.580686 5.651415 2.167383 1.108074 2.694914 3.083851 2.215366 4.144706 4.035495 6.554783 6.628989 7.741148 7.862194 8.814307 8.891175 0.000000 8.649359 3.382361 2.784162 4.467277 3.464785 4.845281 2.112386 1.103999 3.421307 2.533047 2.174668 4.530767 2.799286 5.939812 6.395081 6.938700 7.690180 8.152004 8.508820 1.796439 0.000000 8.002550 4.033243 4.575792 3.413755 4.467044 5.664112 2.167643 3.089012 1.108141 2.693223 4.039536 2.214397 4.143225 6.541244 6.376349 7.906412 7.640286 8.943041 8.850318 2.952994 3.882542 0.000000 6.649824 3.401452 3.459540 2.780125 4.480391 4.917627 2.113766 2.532158 1.103861 3.421546 2.800494 2.173985 4.531921 5.552309 5.202988 6.932380 6.376356 7.836218 7.618135 2.504472 3.603646 1.795797 0.000000 9.590228 4.027482 4.474806 4.582001 3.416234 5.617841 2.168141 2.694075 3.088685 1.108120 4.146845 4.045530 2.215722 6.877479 7.306355 7.980405 8.700163 9.273618 9.619803 2.945412 2.506481 2.950734 3.878626 0.000000 8.640375 3.390545 4.480490 3.473617 2.780725 4.855605 2.113341 3.421450 2.535776 1.103980 4.534692 2.812059 2.174717 6.061534 6.405135 7.225836 7.791106 8.476253 8.751267 3.877451 3.604590 2.503420 3.606479 1.796444 0.000000 7.339214 3.677482 2.073688 4.637822 4.646633 4.692426 3.407902 2.194993 4.211669 4.529776 1.103168 5.121150 4.676379 5.297111 5.495372 6.213387 6.533441 7.150389 7.313461 2.653226 2.443552 4.994729 3.776052 4.789160 5.442010 0.000000 6.182162 3.214739 2.107062 3.475586 4.593150 4.388788 2.849095 2.203751 3.020859 4.299240 1.109838 3.812219 4.829221 4.842045 4.634872 6.024823 5.686995 6.859213 6.734088 2.500973 3.096675 3.896769 2.305850 4.746262 4.932625 1.793631 0.000000 5.820933 3.684995 4.628688 2.075685 4.652121 4.736255 3.408079 4.527189 2.195478 4.217991 4.670863 1.102894 5.128875 5.170597 4.616771 6.564864 5.698194 7.346000 6.996092 4.788861 5.439428 2.652470 2.444698 4.998934 3.785840 5.754041 4.219733 0.000000 6.904267 3.196702 4.570473 2.105799 3.476341 4.350632 2.844887 4.294339 2.203698 3.027115 4.820041 1.109331 3.816150 5.170144 5.089549 6.471890 6.349668 7.492183 7.465293 4.745721 4.927271 2.503043 3.096683 3.905041 2.317551 5.908991 4.778086 1.794399 0.000000 9.469222 3.667943 4.657611 4.646559 2.070570 4.620057 3.406176 4.210677 4.530119 2.195390 5.127792 4.683691 1.102945 5.995447 6.835877 6.787551 8.204442 8.176353 8.832595 4.988703 3.772990 4.788044 5.441835 2.652283 2.446027 5.758392 5.918427 5.766414 4.229869 0.000000 9.088478 3.186395 3.487276 4.576959 2.107577 4.275270 2.841317 3.015701 4.292567 2.202732 3.813027 4.824893 1.109982 5.614372 6.459772 6.398610 7.809845 7.773104 8.423084 3.889044 2.299697 4.742140 4.924363 2.501877 3.096524 4.219331 4.780098 5.913474 4.779956 1.794152 0.000000 2.927359 3.053539 3.533192 2.330158 4.605315 2.727806 4.662080 5.243578 4.430512 5.726561 4.368440 3.560038 5.773673 2.185486 1.093060 3.451535 2.187146 3.925744 3.465539 5.951229 5.958870 5.457650 4.266537 6.717249 5.774844 5.167305 4.015268 3.596119 4.289445 6.571401 6.234188 0.000000 5.724884 4.253618 4.616949 5.156165 4.652162 2.581312 6.526329 6.878737 7.218890 6.961871 6.056672 6.563272 5.982636 2.164090 3.440609 1.093418 3.888146 2.192256 3.461030 7.939318 6.908967 8.243138 7.405891 7.924261 7.262109 6.402387 6.466865 7.154718 6.812488 6.454255 6.084073 4.339173 0.000000 4.969996 6.212220 6.370288 6.666811 6.975165 4.557862 8.483541 8.777458 8.904024 9.149074 7.690481 8.106178 8.351195 3.437853 3.928704 2.170974 3.408673 1.095565 2.172889 9.749202 8.979952 9.973956 8.887462 10.144208 9.383727 7.970673 7.825923 8.419419 8.491980 8.883709 8.481879 5.021255 2.526954 0.000000 2.928432 6.671801 6.763983 6.547353 7.878183 5.321963 8.730700 9.050304 8.752905 9.671809 7.839463 7.866939 9.251434 3.940769 3.460361 3.457808 2.181919 2.195584 1.092960 9.854436 9.534246 9.805710 8.524272 10.684080 9.804202 8.215270 7.613631 7.852282 8.431128 9.923318 9.507175 4.362718 4.375429 2.522700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6130331 0.1831368 0.1637173</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= 228 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 59098 LenC2= 10479 LenP2D= 32923.</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= 238 RedAO= T EigKep= 7.95D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 228 228 228 230 230 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.45844669301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.55004492193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091598228923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.82942548178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279380559850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.83406766316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004642181379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84845256516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014384901999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84923176201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000779196853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84930024523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068483217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84930471921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004473976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927106152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033657683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927250758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001446057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927221146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000296122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927283136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000619898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927284328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927284558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927284580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.84927284577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1570.84927285</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.565928802998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.340256969230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.384468133265e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.32533087e+00 -2.06212419e-01 1.14358228e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 14 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006081984 -0.045499472 0.000000052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002524568 0.005119019 -0.000016634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010094553 0.006949344 -0.013189870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016555736 -0.006162696 0.003546638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012104366 0.013477506 0.010244504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002890306 0.020690514 -0.000421463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015898623 0.007516537 -0.000209660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002847667 -0.008469645 0.001778468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007276809 0.001624240 0.004852296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005903607 -0.000765491 -0.006163244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007486937 -0.021744231 -0.017013575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012051707 -0.012181142 0.023335563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023022931 0.013545349 -0.007473276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004097061 -0.001938972 0.000001343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073681 -0.020450693 0.000121047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003095090 0.020165353 -0.000053075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004041951 0.036220866 -0.000045152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890572 0.002845274 0.000016103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018631515 -0.005781364 -0.000050396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043646 -0.011005639 -0.003174853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001053732 0.005213728 -0.002858267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005136129 0.000091646 0.010234957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003229748 -0.004152177 -0.003224929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007404821 0.005160024 -0.007069009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160079 0.000272956 0.006014648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075455 -0.002943012 -0.006607063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650679 -0.001113838 0.009554585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843439 -0.004429162 0.005633135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003736679 0.007243240 -0.004173719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003638805 0.005930447 0.001091192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002587269 -0.007330844 -0.005095467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006968838 -0.001778687 0.000399438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172699 0.004507417 -0.000016189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004483981 0.003273825 0.000013699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004241708 -0.004100220 0.000018172</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045499472</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009894768</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88968535143</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88969873334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013381915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88969861943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88969881396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88969882165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88969882444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88969882455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88969882462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1570.88969882</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.564547803069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.312094661538e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.371731270064e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.564547803069D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5587.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T08:40:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Si O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.015226 1.527385 -0.537538 -0.546610 -0.540114 -0.617969 -0.083827 -0.412537 -0.409057 -0.410403 -0.298467 -0.299795 -0.297829 0.520923 -0.314905 -0.412860 -0.160403 -0.171666 -0.250830 0.230356 0.227762 0.229482 0.226823 0.229606 0.227513 0.224984 0.216136 0.224112 0.222173 0.223872 0.220685 0.273334 0.263539 0.238012 0.253341</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Si O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.100335 1.560950 -0.514774 -0.545804 -0.511460 -0.614872 -0.293368 -0.371743 -0.367562 -0.371999 -0.277257 -0.274385 -0.280549 0.429518 -0.312972 -0.399191 -0.056126 -0.174642 -0.283926 0.232181 0.241769 0.232461 0.241942 0.231680 0.242468 0.234213 0.199374 0.235618 0.202738 0.234878 0.199426 0.300837 0.255682 0.224933 0.250295</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.92293019e+00 -7.97000240e-01 -3.13404697e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.9711 -2.0258 -0.7966</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.2059</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1921 -126.8197 -124.7123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8981 5.3589 0.3362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3826 -10.2450 -8.1376 -10.8981 5.3589 0.3362</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">132.3138 29.3177 -53.9171 45.6692 50.7272 -47.0886 55.1299 9.0581 -29.3907 -0.7047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5853.5231 -1419.8306 -1057.2399 -313.4078 426.0249 -265.0732 206.2664 350.6475 215.4851 -1277.5297 -1250.0816 -397.5281 64.5373 138.7068 -106.5573</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">-1570.8896988</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.461E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.136E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.6670124,-7.6168781,-6.0501343,-8.1024941,3.984216,0.2499215</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16Cl1N1O4Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.9229302 -0.7970002 -0.3134047</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.98758517"
                        y3="-2.33369993"
                        z3="1.76712304">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003916 -0.000019624 -0.000001652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023767 0.000004290 -0.000042590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002735 0.000006536 -0.000002495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007542 0.000016477 0.000021208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008678 0.000006896 0.000017837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016754 -0.000026670 0.000055522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001174 0.000000788 -0.000000096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011288 0.000007604 -0.000004248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012064 0.000000191 0.000008532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002029 0.000020559 0.000005061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015376 -0.000001769 0.000000935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007445 -0.000008533 -0.000006477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009410 -0.000008241 0.000002610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001271 0.000015063 -0.000043522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001170 -0.000008944 0.000002616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009106 -0.000012510 0.000002505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008018 0.000012597 -0.000016853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005826 -0.000002839 -0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000979 -0.000010786 -0.000001266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004239 0.000006258 0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007293 0.000002849 0.000001362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000243 0.000000115 0.000001464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005219 0.000000456 -0.000001359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000550 0.000003530 0.000007655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000397 0.000002285 0.000004513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003220 0.000004166 -0.000002061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003920 0.000003265 -0.000003805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002025 -0.000004645 0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005521 -0.000004400 0.000003640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001812 0.000004285 0.000006484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001359 0.000004380 0.000008085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001399 -0.000003192 -0.000004026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004426 -0.000000397 -0.000000594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000604 -0.000004058 -0.000003448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000042 -0.000005982 -0.000009865</array>
                     </property>
                  </atom>
                  <atom elementType="Si"
                        id="a2"
                        x3="0.87449929"
                        y3="0.49556396"
                        z3="-0.1371891"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76051275"
                        y3="-0.52148585"
                        z3="-1.55661245"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.75177223"
                        y3="-0.30549057"
                        z3="1.41833938"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.76364217"
                        y3="1.99128937"
                        z3="-0.23120375"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.68879683"
                        y3="1.22980893"
                        z3="-0.22675318"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.00430748"
                        y3="-0.40097359"
                        z3="-0.05984623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.13349809"
                        y3="-1.09518063"
                        z3="-1.37801529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.96089743"
                        y3="-1.31141275"
                        z3="1.12574548"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.87701216"
                        y3="0.80215447"
                        z3="0.10281601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72320935"
                        y3="-1.58657042"
                        z3="-1.78245234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.95234402"
                        y3="-0.71074237"
                        z3="2.13267922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.16732616"
                        y3="1.98134295"
                        z3="-0.60403695"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.97543303"
                        y3="0.75478738"
                        z3="-0.0515086"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.26617731"
                        y3="-0.4264179"
                        z3="0.68393305"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0276174"
                        y3="1.520603"
                        z3="-0.61540246"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61141622"
                        y3="-0.80722202"
                        z3="0.81721336"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.36371726"
                        y3="1.10264677"
                        z3="-0.45139725"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.68065033"
                        y3="-0.07601758"
                        z3="0.26776398"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.8668143"
                        y3="-1.92487982"
                        z3="-1.33708513"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.48250737"
                        y3="-0.35277864"
                        z3="-2.11682833"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9638117"
                        y3="-1.4507735"
                        z3="1.57598663"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.58922679"
                        y3="-2.29346728"
                        z3="0.78524661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.8965808"
                        y3="0.63071801"
                        z3="-0.29595541"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.95324921"
                        y3="1.02144388"
                        z3="1.18210788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.69218527"
                        y3="-1.84303872"
                        z3="-2.85494522"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.43346993"
                        y3="-2.48621796"
                        z3="-1.20070837"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.65756995"
                        y3="-1.46016375"
                        z3="2.88623869"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.38714114"
                        y3="0.16344565"
                        z3="2.65932993"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.60070919"
                        y3="2.94485846"
                        z3="-0.28732741"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.26585521"
                        y3="1.89964111"
                        z3="-1.70661451"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.45819091"
                        y3="-0.99455193"
                        z3="1.15207919"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.77167461"
                        y3="2.42664661"
                        z3="-1.17140614"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.17410115"
                        y3="1.69566939"
                        z3="-0.88942091"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.71448177"
                        y3="-0.40663473"
                        z3="0.39600659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.6711999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16ClNO4Si/c13-11-2-1-3-12(10-11)18-19-15-7-4-14(5-8-16-19)6-9-17-19/h1-3,10H,4-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,8,9,10,11,12,13,15,17,14,1,7,3,4,5,6,2/E:(4,5,6)(7,8,9)(15,16,17)/CRV:1.3,2.3,3.3,10.3,11.3,12.3/rA:35ClSiOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s4s9;s5s10;s6;s14;s14;s1s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16ClNO4Si)]</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="Cl"
                        id="a1"
                        x3="-3.98759"
                        y3="-2.3337"
                        z3="1.76712"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="0.8745"
                        y3="0.49556"
                        z3="-0.13719"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76051"
                        y3="-0.52149"
                        z3="-1.55661"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.75177"
                        y3="-0.30549"
                        z3="1.41834"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.76364"
                        y3="1.99129"
                        z3="-0.2312"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.6888"
                        y3="1.22981"
                        z3="-0.22675"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.00431"
                        y3="-0.40097"
                        z3="-0.05985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1335"
                        y3="-1.09518"
                        z3="-1.37802"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.9609"
                        y3="-1.31141"
                        z3="1.12574"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.87701"
                        y3="0.80215"
                        z3="0.10282"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72321"
                        y3="-1.58657"
                        z3="-1.78245"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.95234"
                        y3="-0.71074"
                        z3="2.13268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.16733"
                        y3="1.98134"
                        z3="-0.60404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.97543"
                        y3="0.75479"
                        z3="-0.05151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.26618"
                        y3="-0.42642"
                        z3="0.68393"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.02762"
                        y3="1.5206"
                        z3="-0.6154"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61142"
                        y3="-0.80722"
                        z3="0.81721"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.36372"
                        y3="1.10265"
                        z3="-0.4514"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.68065"
                        y3="-0.07602"
                        z3="0.26776"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.86681"
                        y3="-1.92488"
                        z3="-1.33709"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.48251"
                        y3="-0.35278"
                        z3="-2.11683"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.96381"
                        y3="-1.45077"
                        z3="1.57599"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.58923"
                        y3="-2.29347"
                        z3="0.78525"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.89658"
                        y3="0.63072"
                        z3="-0.29596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.95325"
                        y3="1.02144"
                        z3="1.18211"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.69219"
                        y3="-1.84304"
                        z3="-2.85495"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.43347"
                        y3="-2.48622"
                        z3="-1.20071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.65757"
                        y3="-1.46016"
                        z3="2.88624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.38714"
                        y3="0.16345"
                        z3="2.65933"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.60071"
                        y3="2.94486"
                        z3="-0.28733"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.26586"
                        y3="1.89964"
                        z3="-1.70662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.45819"
                        y3="-0.99455"
                        z3="1.15208"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.77168"
                        y3="2.42665"
                        z3="-1.17141"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.1741"
                        y3="1.69567"
                        z3="-0.88942"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.71448"
                        y3="-0.40664"
                        z3="0.39601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 Cl 1 N 1 O 4 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">285.6711999999998</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/C12H16ClNO4Si/c13-11-2-1-3-12(10-11)18-19-15-7-4-14(5-8-16-19)6-9-17-19/h1-3,10H,4-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,8,9,10,11,12,13,15,17,14,1,7,3,4,5,6,2/E:(4,5,6)(7,8,9)(15,16,17)/CRV:1.3,2.3,3.3,10.3,11.3,12.3/rA:35ClSiOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s4s9;s5s10;s6;s14;s14;s1s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29336.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=000100726-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 28 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000352 0.000078 0.088219 0.028847</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">-3.206867e-05</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">1804.9260054933</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.987585"
                                 y3="-2.3337"
                                 z3="1.767123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="0.874499"
                                 y3="0.495564"
                                 z3="-0.137189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.760513"
                                 y3="-0.521486"
                                 z3="-1.556612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.751772"
                                 y3="-0.305491"
                                 z3="1.418339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.763642"
                                 y3="1.991289"
                                 z3="-0.231204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.688797"
                                 y3="1.229809"
                                 z3="-0.226753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.004307"
                                 y3="-0.400974"
                                 z3="-0.059846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.133498"
                                 y3="-1.095181"
                                 z3="-1.378015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.960897"
                                 y3="-1.311413"
                                 z3="1.125745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.877012"
                                 y3="0.802154"
                                 z3="0.102816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.723209"
                                 y3="-1.58657"
                                 z3="-1.782452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.952344"
                                 y3="-0.710742"
                                 z3="2.132679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.167326"
                                 y3="1.981343"
                                 z3="-0.604037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.975433"
                                 y3="0.754787"
                                 z3="-0.051509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.266177"
                                 y3="-0.426418"
                                 z3="0.683933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.027617"
                                 y3="1.520603"
                                 z3="-0.615402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.611416"
                                 y3="-0.807222"
                                 z3="0.817213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.363717"
                                 y3="1.102647"
                                 z3="-0.451397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.68065"
                                 y3="-0.076018"
                                 z3="0.267764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.866814"
                                 y3="-1.92488"
                                 z3="-1.337085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.482507"
                                 y3="-0.352779"
                                 z3="-2.116828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.963812"
                                 y3="-1.450773"
                                 z3="1.575987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.589227"
                                 y3="-2.293467"
                                 z3="0.785247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.896581"
                                 y3="0.630718"
                                 z3="-0.295955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.953249"
                                 y3="1.021444"
                                 z3="1.182108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.692185"
                                 y3="-1.843039"
                                 z3="-2.854945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.43347"
                                 y3="-2.486218"
                                 z3="-1.200708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.65757"
                                 y3="-1.460164"
                                 z3="2.886239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.387141"
                                 y3="0.163446"
                                 z3="2.65933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.600709"
                                 y3="2.944858"
                                 z3="-0.287327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.265855"
                                 y3="1.899641"
                                 z3="-1.706615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.458191"
                                 y3="-0.994552"
                                 z3="1.152079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.771675"
                                 y3="2.426647"
                                 z3="-1.171406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.174101"
                                 y3="1.695669"
                                 z3="-0.889421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.714482"
                                 y3="-0.406635"
                                 z3="0.396007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 4 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6711999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO4Si/c13-11-2-1-3-12(10-11)18-19-15-7-4-14(5-8-16-19)6-9-17-19/h1-3,10H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,8,9,10,11,12,13,15,17,14,1,7,3,4,5,6,2/E:(4,5,6)(7,8,9)(15,16,17)/CRV:1.3,2.3,3.3,10.3,11.3,12.3/rA:35ClSiOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s4s9;s5s10;s6;s14;s14;s1s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.938939 0.000000 6.072542 1.749899 0.000000 5.166893 1.753972 2.982795 0.000000 7.468297 1.742586 3.012808 3.003343 0.000000 5.249394 1.729460 2.633640 2.671837 2.567942 0.000000 7.480628 2.312108 2.699897 2.695934 2.700284 4.040585 0.000000 7.882617 3.028728 2.447873 3.757103 3.566227 4.619624 1.495387 0.000000 7.052506 3.035329 3.558190 2.444938 3.765975 4.648368 1.495463 2.519000 0.000000 8.628753 3.027653 3.770715 3.567156 2.447845 4.597621 1.495189 2.519038 2.520479 0.000000 6.765416 2.786123 1.453338 3.581887 3.899882 4.021189 2.452391 1.547239 3.172569 3.728150 0.000000 6.168499 2.787333 3.881642 1.454608 3.595069 4.038352 2.451479 3.723962 1.546577 3.180180 4.018436 0.000000 8.685318 2.771740 3.600597 3.892880 1.452388 3.946749 2.449113 3.172568 3.725185 1.547185 4.025436 4.026552 0.000000 4.110344 2.862979 3.373368 3.274491 3.942323 1.382674 5.112109 5.593136 5.479276 5.854671 4.707236 4.727143 5.315797 0.000000 2.788238 3.374632 3.766953 3.108374 4.787716 2.461821 5.322768 5.818536 5.319842 6.291729 4.831584 4.469410 6.081047 1.421496 0.000000 4.631805 4.062746 4.405217 4.664172 4.829629 2.388658 6.354936 6.736709 6.849395 6.978962 5.795419 6.109899 6.212063 1.418288 2.461494 0.000000 1.836836 4.767763 4.983016 4.432888 6.149967 3.712285 6.685960 7.099001 6.598841 7.692659 5.985304 5.717970 7.466417 2.423013 1.404437 2.794991 0.000000 4.107528 5.282630 5.487900 5.625566 6.195377 3.683975 7.530071 7.867484 7.871787 8.264809 6.786329 7.061052 7.583668 2.446389 2.833141 1.409521 2.413074 0.000000 2.797417 5.599140 5.756131 5.557669 6.786135 4.229021 7.698798 8.050353 7.788169 8.604183 6.891630 6.919349 8.159871 2.847871 2.475006 2.462052 1.407059 1.416648 0.000000 8.455461 4.031408 3.415672 4.462989 4.580686 5.651415 2.167383 1.108074 2.694914 3.083850 2.215366 4.144706 4.035495 6.554782 6.628988 7.741147 7.862193 8.814307 8.891174 0.000000 8.649358 3.382360 2.784162 4.467276 3.464784 4.845281 2.112386 1.103998 3.421306 2.533046 2.174667 4.530767 2.799286 5.939811 6.395080 6.938700 7.690179 8.152003 8.508819 1.796439 0.000000 8.002550 4.033244 4.575792 3.413755 4.467044 5.664112 2.167643 3.089012 1.108141 2.693222 4.039537 2.214397 4.143225 6.541244 6.376349 7.906411 7.640286 8.943041 8.850318 2.952994 3.882541 0.000000 6.649824 3.401452 3.459540 2.780125 4.480390 4.917627 2.113765 2.532158 1.103860 3.421545 2.800494 2.173985 4.531921 5.552309 5.202988 6.932379 6.376356 7.836218 7.618135 2.504472 3.603645 1.795797 0.000000 9.590228 4.027483 4.474806 4.582001 3.416234 5.617842 2.168141 2.694076 3.088685 1.108120 4.146846 4.045530 2.215722 6.877479 7.306355 7.980404 8.700162 9.273618 9.619803 2.945412 2.506482 2.950734 3.878626 0.000000 8.640375 3.390545 4.480489 3.473617 2.780725 4.855605 2.113342 3.421450 2.535776 1.103980 4.534692 2.812059 2.174717 6.061533 6.405134 7.225835 7.791105 8.476252 8.751266 3.877451 3.604590 2.503419 3.606479 1.796444 0.000000 7.339213 3.677482 2.073688 4.637821 4.646633 4.692426 3.407902 2.194994 4.211668 4.529775 1.103168 5.121150 4.676380 5.297110 5.495371 6.213386 6.533441 7.150389 7.313460 2.653226 2.443552 4.994729 3.776052 4.789160 5.442010 0.000000 6.182161 3.214739 2.107062 3.475585 4.593149 4.388788 2.849094 2.203751 3.020858 4.299240 1.109838 3.812219 4.829221 4.842044 4.634872 6.024823 5.686995 6.859212 6.734088 2.500972 3.096674 3.896769 2.305850 4.746262 4.932625 1.793631 0.000000 5.820933 3.684995 4.628688 2.075685 4.652121 4.736255 3.408079 4.527189 2.195479 4.217991 4.670863 1.102895 5.128875 5.170598 4.616771 6.564864 5.698194 7.346000 6.996092 4.788861 5.439428 2.652471 2.444698 4.998934 3.785840 5.754041 4.219733 0.000000 6.904267 3.196702 4.570472 2.105800 3.476341 4.350632 2.844887 4.294339 2.203699 3.027115 4.820040 1.109331 3.816150 5.170144 5.089548 6.471889 6.349668 7.492183 7.465293 4.745721 4.927271 2.503043 3.096683 3.905041 2.317550 5.908991 4.778086 1.794400 0.000000 9.469221 3.667943 4.657611 4.646559 2.070570 4.620057 3.406176 4.210677 4.530119 2.195390 5.127791 4.683690 1.102945 5.995447 6.835876 6.787550 8.204441 8.176353 8.832594 4.988702 3.772990 4.788043 5.441834 2.652283 2.446026 5.758392 5.918427 5.766414 4.229868 0.000000 9.088478 3.186395 3.487276 4.576959 2.107577 4.275271 2.841317 3.015701 4.292567 2.202733 3.813027 4.824893 1.109983 5.614371 6.459772 6.398610 7.809845 7.773104 8.423084 3.889044 2.299698 4.742140 4.924364 2.501878 3.096524 4.219331 4.780098 5.913474 4.779957 1.794153 0.000000 2.927359 3.053539 3.533192 2.330158 4.605315 2.727806 4.662080 5.243578 4.430512 5.726561 4.368439 3.560038 5.773673 2.185486 1.093059 3.451535 2.187146 3.925743 3.465539 5.951229 5.958869 5.457651 4.266537 6.717249 5.774844 5.167305 4.015268 3.596119 4.289446 6.571401 6.234188 0.000000 5.724884 4.253619 4.616950 5.156165 4.652163 2.581312 6.526329 6.878737 7.218890 6.961872 6.056672 6.563272 5.982636 2.164090 3.440609 1.093418 3.888146 2.192256 3.461030 7.939318 6.908967 8.243139 7.405892 7.924262 7.262109 6.402388 6.466865 7.154718 6.812489 6.454256 6.084074 4.339173 0.000000 4.969996 6.212219 6.370288 6.666811 6.975164 4.557862 8.483541 8.777458 8.904023 9.149074 7.690480 8.106178 8.351195 3.437853 3.928704 2.170974 3.408672 1.095565 2.172889 9.749201 8.979952 9.973955 8.887462 10.144208 9.383727 7.970673 7.825923 8.419419 8.491980 8.883709 8.481879 5.021255 2.526954 0.000000 2.928432 6.671801 6.763983 6.547353 7.878183 5.321963 8.730700 9.050304 8.752905 9.671809 7.839463 7.866939 9.251434 3.940769 3.460361 3.457808 2.181919 2.195585 1.092960 9.854436 9.534246 9.805710 8.524273 10.684080 9.804203 8.215270 7.613631 7.852282 8.431128 9.923318 9.507175 4.362718 4.375430 2.522701 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16ClNO4Si</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="Cl"
                                 id="a1"
                                 x3="-4.311258"
                                 y3="2.080246"
                                 z3="-0.014513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="1.03119"
                                 y3="-0.511455"
                                 z3="-0.125575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.998991"
                                 y3="-0.371402"
                                 z3="1.618413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.620091"
                                 y3="0.927968"
                                 z3="-1.039619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.077908"
                                 y3="-1.692042"
                                 z3="-0.865305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.420199"
                                 y3="-1.429045"
                                 z3="-0.331805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.025402"
                                 y3="0.627933"
                                 z3="0.140431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.253592"
                                 y3="0.581936"
                                 z3="1.61759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.729806"
                                 y3="1.988465"
                                 z3="-0.40545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.991101"
                                 y3="-0.177861"
                                 z3="-0.668092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.86517"
                                 y3="0.575623"
                                 z3="2.300373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.666173"
                                 y3="1.819696"
                                 z3="-1.515451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.509578"
                                 y3="-1.647574"
                                 z3="-0.62494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.761617"
                                 y3="-1.140425"
                                 z3="-0.161265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.270098"
                                 y3="0.186999"
                                 z3="-0.167974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.643249"
                                 y3="-2.240786"
                                 z3="-0.008062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.653779"
                                 y3="0.36513"
                                 z3="-0.006303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.025907"
                                 y3="-2.014221"
                                 z3="0.145801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.55778"
                                 y3="-0.70123"
                                 z3="0.153301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.883307"
                                 y3="1.42527"
                                 z3="1.964109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.773601"
                                 y3="-0.364099"
                                 z3="1.848718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.644058"
                                 y3="2.490578"
                                 z3="-0.779621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.304768"
                                 y3="2.596418"
                                 z3="0.412012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.030564"
                                 y3="-0.069522"
                                 z3="-0.299704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.946786"
                                 y3="0.186035"
                                 z3="-1.709431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.949222"
                                 y3="0.253948"
                                 z3="3.352248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.407725"
                                 y3="1.586614"
                                 z3="2.280849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.196927"
                                 y3="2.787653"
                                 z3="-1.758856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.117439"
                                 y3="1.406538"
                                 z3="-2.440801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.996626"
                                 y3="-2.241842"
                                 z3="-1.416217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.743749"
                                 y3="-2.112666"
                                 z3="0.355323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.595616"
                                 y3="1.032517"
                                 z3="-0.325931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.221839"
                                 y3="-3.249727"
                                 z3="-0.011839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.704105"
                                 y3="-2.866289"
                                 z3="0.265342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.628576"
                                 y3="-0.519104"
                                 z3="0.274906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 Cl 1 N 1 O 4 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">285.6711999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16ClNO4Si/c13-11-2-1-3-12(10-11)18-19-15-7-4-14(5-8-16-19)6-9-17-19/h1-3,10H,4-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,8,9,10,11,12,13,15,17,14,1,7,3,4,5,6,2/E:(4,5,6)(7,8,9)(15,16,17)/CRV:1.3,2.3,3.3,10.3,11.3,12.3/rA:35ClSiOOOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s4s9;s5s10;s6;s14;s14;s1s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6130332 0.1831368 0.1637173</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= 11935 NPrTT= 59098 LenC2= 10479 LenP2D= 32923.</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= 238 RedAO= T EigKep= 7.95D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.52396308173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.56894576789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044982686160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.85106992434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282124156449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.86675413061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015684206272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88834154901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021587418393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88956532721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001223778200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88966786490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102537692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88968668603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018821131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88966996443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016721603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88967239323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002428802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88967150513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000888097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88967290681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001401675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88967292792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88967292822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88967292827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1570.88967292831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1570.88967293</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.564547987040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.312095074432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.371731408970e+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=      191800 IEndB=      191800 NGot=   402653184 MDV=   402534907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534907 LenY=   402477822</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652592 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= 790000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.00D+02 9.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.51D+01 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.91D-01 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.11D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 6.26D-08 1.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 9.00D-12 2.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.09D-15 5.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 506 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 173.13 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">219.628 -3.149 179.946 -6.138 -2.013 119.826</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">345.834 -15.958 337.798 -15.972 -3.361 191.497</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">PT3786.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T08:56:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.67927 -65.55712 -18.76487 -18.76160 -18.76116 -18.75055 -14.06840 -9.96890 -9.96774 -9.96679 -9.96501 -9.96463 -9.96443 -9.95535 -9.94553 -9.89666 -9.89268 -9.88916 -9.88511 -9.15833 -6.98390 -6.97045 -6.97018 -5.16640 -3.57761 -3.57734 -3.57733 -0.95101 -0.92094 -0.91917 -0.91745 -0.88142 -0.78194 -0.73241 -0.71687 -0.71607 -0.66756 -0.65777 -0.64277 -0.59331 -0.59240 -0.56260 -0.53761 -0.52288 -0.49670 -0.48215 -0.48187 -0.46879 -0.44840 -0.44469 -0.44156 -0.42589 -0.41431 -0.41311 -0.40479 -0.39570 -0.38759 -0.38481 -0.37433 -0.36200 -0.36127 -0.35198 -0.35027 -0.34092 -0.31745 -0.30946 -0.30274 -0.29746 -0.27007 -0.26806 -0.25828 -0.25389 -0.25209 -0.24610 -0.24145 -0.23571 -0.22871 -0.20208 -0.18028</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.02245 -0.01423 -0.00753 0.00390 0.04628 0.05468 0.05565 0.05648 0.05759 0.06339 0.07635 0.07957 0.08068 0.09697 0.11682 0.12432 0.12506 0.12640 0.14039 0.14268 0.14686 0.15205 0.15450 0.15600 0.16089 0.16463 0.18138 0.18550 0.18613 0.19242 0.20647 0.20819 0.20912 0.22065 0.23545 0.24334 0.25453 0.25644 0.26239 0.28116 0.28853 0.29299 0.29484 0.30415 0.31726 0.32112 0.32644 0.33063 0.33446 0.34533 0.34976 0.35653 0.36373 0.37120 0.37733 0.38292 0.39106 0.39611 0.40361 0.40729 0.41409 0.41675 0.42365 0.43181 0.43685 0.43816 0.44533 0.45364 0.47207 0.48532 0.49819 0.50115 0.50984 0.51873 0.55920 0.61009 0.62108 0.62762 0.64763 0.65458 0.67771 0.69196 0.70566 0.72552 0.72962 0.74451 0.76799 0.78801 0.79620 0.83178 0.85215 0.85539 0.86129 0.87791 0.89542 0.90303 0.91332 0.92186 0.93166 0.93598 0.96078 0.96923 0.97795 0.99051 0.99919 1.02219 1.04185 1.04838 1.05977 1.06592 1.08872 1.09481 1.12294 1.13339 1.13838 1.14694 1.16291 1.16955 1.18758 1.21340 1.21989 1.27443 1.29257 1.30377 1.32791 1.36344 1.46880 1.53045 1.60931 1.62175 1.72621 1.82645 4.95722 5.01851 5.15861 5.63951 5.89757 5.93111 5.93455 8.82937 22.28141 22.46759 22.47530 22.47771 22.53998 22.56532 22.57237 22.58409 22.58518 22.65813 22.69976 22.78907 31.48617 41.48325 41.49230 41.55746 41.60525 142.98735 217.72984</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Si O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.100304 1.560896 -0.514869 -0.545720 -0.511347 -0.614963 -0.293065 -0.371796 -0.367809 -0.372047 -0.277263 -0.274541 -0.280599 0.429818 -0.313083 -0.399258 -0.056227 -0.174598 -0.283893 0.232173 0.241760 0.232504 0.242022 0.231699 0.242507 0.234219 0.199372 0.235657 0.202783 0.234890 0.199448 0.300766 0.255697 0.224909 0.250260</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Si O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.100304 1.560896 -0.514869 -0.545720 -0.511347 -0.614963 -0.293065 0.102137 0.106717 0.102159 0.156329 0.163899 0.153739 0.429818 -0.012317 -0.143561 -0.056227 0.050311 -0.033633</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">3.82363987e+00 1.14332696e+00 4.42397263e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19628321e+02 -3.14903507e+00 1.79946380e+02 -6.13761416e+00 -2.01307254e+00 1.19826303e+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">-15.3651 -6.9263 -3.4624 -0.0015 0.0017 0.0022 13.3280 29.0228 48.3044</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">11.5073 28.8354 48.2950 90.2439 122.6678 138.1792 171.4644 177.9448 190.6946 194.6653 235.0051 243.3348 278.3872 289.1222 299.0118 333.9734 338.4284 358.0487 380.4088 425.0745 425.9422 440.6089 466.1032 492.7473 531.1077 561.9669 563.9274 583.2578 585.2866 644.9964 677.9721 710.6079 719.5624 727.5405 747.7875 772.4981 865.5072 868.2211 875.0243 882.5507 884.7608 920.4584 922.5296 922.8050 962.9326 979.3822 1003.7636 1039.8814 1041.2304 1059.6180 1062.0874 1062.9186 1067.5232 1083.2739 1087.8196 1147.2973 1149.7642 1161.9756 1200.3747 1215.9176 1217.1430 1250.7975 1255.5445 1257.8301 1257.9314 1288.5807 1341.3560 1343.9008 1344.9891 1356.4349 1358.2014 1359.7735 1367.7415 1424.4552 1457.9607 1460.2661 1460.8805 1466.3400 1483.4007 1485.4349 1486.5316 1564.1960 1608.1772 2964.9523 2965.6225 2974.8722 2985.0004 2985.6063 2991.1030 3061.6652 3063.7085 3064.9547 3073.2861 3077.8149 3079.3215 3138.5091 3172.6025 3173.1452 3181.6804</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.9071 5.2644 6.7652 4.6163 5.9163 4.4134 4.9864 3.1433 6.4627 3.5341 4.4880 4.9488 2.1374 4.4959 5.2213 3.6356 3.9260 5.8494 12.9785 3.4727 3.3721 3.1140 4.5969 6.9488 9.1607 4.5367 3.4470 2.7185 2.7466 7.0218 2.3270 10.0939 3.3583 8.0090 5.4699 1.3716 1.9203 1.9341 1.4056 1.4896 2.3813 6.5773 2.2052 2.2066 1.3211 5.8831 2.6822 2.5466 2.3426 4.9200 4.1761 1.8610 3.2604 1.6136 2.7044 1.7351 1.7360 1.0804 1.0910 1.2606 1.2613 1.1918 2.1456 1.5537 1.5004 1.6219 1.2863 1.2560 1.2621 1.2927 1.3059 1.2908 6.1648 3.4634 1.0904 1.0904 1.0846 2.6380 1.0806 1.0797 1.0818 6.8284 7.1985 1.0678 1.0680 1.0658 1.0632 1.0637 1.0635 1.0974 1.0972 1.0975 1.0995 1.1011 1.1015 1.0878 1.0928 1.0930 1.0983</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0005 0.0026 0.0093 0.0222 0.0525 0.0496 0.0864 0.0586 0.1385 0.0789 0.1460 0.1726 0.0976 0.2214 0.2750 0.2389 0.2649 0.4418 1.1066 0.3697 0.3605 0.3562 0.5884 0.9941 1.5224 0.8441 0.6459 0.5449 0.5544 1.7211 0.6302 3.0031 1.0245 2.4977 1.8021 0.4822 0.8475 0.8590 0.6341 0.6836 1.0983 3.2833 1.1058 1.1071 0.7217 3.3248 1.5922 1.6224 1.4964 3.2547 2.7755 1.2388 2.1892 1.1156 1.8855 1.3456 1.3522 0.8595 0.9262 1.0981 1.1009 1.0986 1.9928 1.4483 1.3989 1.5867 1.3636 1.3365 1.3451 1.4013 1.4194 1.4062 6.7948 4.1405 1.3656 1.3700 1.3639 3.3420 1.4010 1.4037 1.4085 9.8436 10.9688 5.5309 5.5340 5.5571 5.5814 5.5867 5.6060 6.0608 6.0680 6.0745 6.1186 6.1457 6.1537 6.3131 6.4807 6.4841 6.5504</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.3054 4.9648 2.8461 7.0569 2.0616 1.3650 1.2127 2.2144 29.1970 1.2702 5.9592 8.4278 9.0330 5.5468 16.3552 8.4382 15.0557 30.2054 4.0389 0.1100 0.6661 4.0832 20.5817 6.6351 2.7808 17.8154 81.6396 7.3281 5.2926 93.6446 12.0102 139.4069 55.4736 112.4314 82.9752 61.6463 7.8225 15.5917 31.2685 18.0733 158.0370 283.7301 19.8976 13.1769 1.8563 6.4022 38.2689 21.3261 13.2259 79.1114 96.3539 21.1544 96.9123 21.6435 121.1025 3.0921 2.7065 5.5580 2.7391 1.9371 3.6111 31.5563 160.7715 29.4812 11.0531 100.3021 4.1999 1.7269 0.9718 5.6836 2.3759 1.3648 33.0821 17.5884 15.9137 18.0388 3.7772 241.6695 9.9229 10.4029 6.3355 90.8702 209.3687 47.2263 50.9256 44.9020 18.6686 27.4630 133.8194 22.3421 31.8391 30.8965 3.5341 36.3576 38.1108 14.2833 5.8807 2.4963 9.5824</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">17 14 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
