<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036137</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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="2.9930"
                        y3="-1.4668"
                        z3="2.1108"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.0844"
                        y3="2.6262"
                        z3="0.4793"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-4.1391"
                        y3="0.4894"
                        z3="-0.2103"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6480"
                        y3="-0.9888"
                        z3="-0.5660"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.3994"
                        y3="-0.3925"
                        z3="0.9080"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.0998"
                        y3="1.7010"
                        z3="-0.4880"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.3225"
                        y3="1.2035"
                        z3="0.6349"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.5903"
                        y3="-0.2595"
                        z3="-1.4318"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.3248"
                        y3="-2.9665"
                        z3="-1.2526"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9842"
                        y3="-0.5098"
                        z3="-0.4403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9503"
                        y3="-1.5402"
                        z3="-0.7878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5058"
                        y3="-0.4103"
                        z3="0.8460"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4141"
                        y3="0.3530"
                        z3="-1.4444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2356"
                        y3="-1.0893"
                        z3="0.6520"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4658"
                        y3="0.5607"
                        z3="1.1311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3739"
                        y3="1.3240"
                        z3="-1.1593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.8998"
                        y3="1.4279"
                        z3="0.1285"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.6434"
                        y3="-1.0758"
                        z3="-0.5522"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.3944"
                        y3="-1.8195"
                        z3="-0.8421"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.6811"
                        y3="-1.8609"
                        z3="1.8103"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.5137"
                        y3="2.7649"
                        z3="-1.3275"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9753"
                        y3="1.9295"
                        z3="1.8012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0447"
                        y3="-1.8147"
                        z3="-1.8469"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.0777"
                        y3="-2.4655"
                        z3="-0.2149"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0112"
                        y3="0.2856"
                        z3="-2.4514"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.8772"
                        y3="0.6431"
                        z3="2.1350"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.7023"
                        y3="1.9934"
                        z3="-1.9503"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.0243"
                        y3="-0.5242"
                        z3="-1.4021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4246"
                        y3="-2.5840"
                        z3="2.1621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.7659"
                        y3="-2.4148"
                        z3="1.5858"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.4574"
                        y3="-1.1769"
                        z3="2.6359"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.4040"
                        y3="3.2498"
                        z3="-0.9197"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7261"
                        y3="2.3834"
                        z3="-2.3296"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.7053"
                        y3="3.4974"
                        z3="-1.3889"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.5654"
                        y3="1.2552"
                        z3="2.5575"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.8807"
                        y3="2.3928"
                        z3="2.2018"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2534"
                        y3="2.7168"
                        z3="1.5732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 Cl 2 O 6 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.01526099999984</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/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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-14839.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=000036137.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000036137</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 35 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 3 3 4 4 5 6 7 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">12 17 5 6 7 8 11 19 14 21 22 19 11 12 13 23 24 15 16 25 18 20 17 26 17 27 19 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7259 1.7211 1.6048 1.6203 1.6201 1.5022 1.4315 1.3612 1.3804 1.417 1.417 1.2202 1.5005 1.3916 1.3919 1.0982 1.0957 1.3949 1.3948 1.0867 1.342 1.4982 1.3948 1.0881 1.3949 1.087 1.4823 1.0824 1.0952 1.0931 1.0952 1.0927 1.0931 1.0926 1.093 1.0931 1.0922</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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 5 5 6 6 7 11 3 3 3 11 11 12 4 4 4 10 10 23 1 1 10 10 10 16 5 5 18 12 12 17 13 13 17 2 2 15 14 14 19 4 4 9 14 14 14 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 3 3 3 4 5 6 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">6 7 8 7 8 8 19 14 21 22 12 13 13 10 23 24 23 24 24 10 15 15 16 25 25 18 20 20 17 26 26 17 27 27 15 16 16 19 28 28 9 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">103.5742 102.4367 115.5384 103.2 115.2205 115.1232 115.4786 122.4632 118.3994 118.4407 121.4289 118.1263 120.4448 109.0538 108.8999 110.4897 109.6198 112.2532 106.4496 121.4824 118.7384 119.7791 119.7764 121.0318 119.1915 122.2335 115.3813 122.3852 120.0007 120.1007 119.8986 120.0005 119.2005 120.799 120.0336 119.9679 119.9985 122.839 123.6686 113.4923 126.7409 107.4225 125.8366 109.7025 114.3359 109.6794 107.4462 107.9909 107.4746 110.4906 109.7454 108.6944 109.7968 109.0435 109.0397 110.2019 108.4119 111.0661 108.573 109.9537 108.5685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">6 7 8 5 7 8 5 6 8 19 19 19 11 11 3 3 3 3 3 3 3 3 12 12 12 13 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 25 25 5 5 20 20 5 5 5 18 18 18 12 12 26 26 13 13 27 27 14 14 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">5 5 5 6 6 6 7 7 7 11 11 11 19 19 14 14 21 21 21 22 22 22 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">14 14 14 21 21 21 22 22 22 10 23 24 9 18 18 20 32 33 34 35 36 37 4 23 24 4 23 24 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 19 28 19 28 29 30 31 29 30 31 2 16 2 16 2 15 2 15 4 9 4 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-66.9525 -174.0384 60.0018 -172.8405 -66.3299 60.0055 53.7703 -53.6029 179.9997 -179.9993 60.4145 -56.1665 -0.0065 179.9789 0.0006 -179.9717 59.2555 -61.9618 178.8707 -64.9554 176.3466 57.1454 90.0003 -150.8606 -32.7822 -90.0059 29.1332 147.2116 0.0426 -179.9988 -179.951 0.0075 179.9918 0.1799 -0.0144 -179.8262 179.9632 -0.0362 0.0035 -179.9959 0.0102 -179.9515 179.8255 -0.1362 -179.9602 0.1798 0.0101 -179.8498 58.6004 179.3621 -59.8565 -121.3719 -0.6102 120.1713 -179.9937 -0.0077 0.0057 179.9918 179.9869 0.0008 -0.0521 179.9618 -89.9781 90.0075 89.8948 -90.1196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 15225 NPrTT= 75195 LenC2= 12064 LenP2D= 36098.</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= 274 RedAO= T EigKep= 5.71D-04 NBF= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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 24 out of a maximum of 174</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="105">0.00147 0.00233 0.00434 0.00662 0.00838 0.00914 0.01474 0.01604 0.01881 0.01982 0.02157 0.02157 0.02158 0.02159 0.02167 0.02179 0.02196 0.02266 0.02314 0.02529 0.02727 0.02901 0.03157 0.05946 0.06975 0.07347 0.07422 0.07629 0.10232 0.10302 0.10862 0.10895 0.11250 0.11942 0.12930 0.13229 0.13839 0.15335 0.15858 0.15919 0.15964 0.15993 0.16000 0.16001 0.16011 0.16025 0.16083 0.16151 0.16220 0.16418 0.16885 0.19897 0.21244 0.21789 0.22163 0.22477 0.23383 0.24363 0.24803 0.24945 0.24994 0.25133 0.25247 0.25626 0.26023 0.26434 0.28584 0.30032 0.31680 0.32501 0.33151 0.33342 0.33879 0.34180 0.34235 0.34244 0.34420 0.34464 0.34464 0.34488 0.34524 0.34549 0.34913 0.35141 0.35178 0.35232 0.35792 0.38098 0.40905 0.42568 0.42839 0.43085 0.44019 0.46356 0.46586 0.46954 0.47302 0.47499 0.48144 0.49237 0.52724 0.57944 0.68703 0.71746 0.93493</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.12935546D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00123504 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">3.44329 3.43770 3.30757 3.26837 3.22242 2.98667 2.82935 2.66833 2.68112 2.81079 2.80987 2.37931 2.84717 2.67762 2.68008 2.08555 2.08684 2.66078 2.66733 2.07036 2.58927 2.83647 2.66184 2.06440 2.66005 2.06542 2.77665 2.07248 2.08798 2.07265 2.08945 2.08608 2.08529 2.07802 2.08289 2.07788 2.08639 1.71240 1.71600 2.09979 1.87012 2.03026 1.99006 1.99559 2.19812 2.06212 2.10361 2.14080 2.10090 2.04145 1.87252 1.89347 1.88805 1.94729 1.96838 1.89194 2.09215 2.04775 2.14328 2.13104 2.07170 2.08044 2.11524 1.88909 2.27842 2.05630 2.11141 2.11547 2.06532 2.11202 2.10585 2.07057 2.08365 2.12896 2.24592 2.08473 1.95183 2.11876 2.00961 2.15465 1.90592 1.93321 1.91725 1.92287 1.87504 1.90864 1.92594 1.93492 1.82192 1.92109 1.92739 1.93070 1.92068 1.81645 1.93090 1.93410 1.92859 1.93046 -1.29742 3.08727 0.91963 2.67641 -1.83773 0.41205 0.88419 -0.88225 3.12828 -2.98531 1.19181 -0.85709 -0.06929 3.09133 -0.25566 2.91471 1.33552 -0.79746 -2.87677 -1.17419 3.03586 0.96199 1.29981 -2.91174 -0.77741 -1.85048 0.22116 2.35548 -0.00624 3.13453 -3.13942 0.00135 -3.13239 0.01177 0.00099 -3.13804 3.13889 0.00070 -0.00190 -3.14009 -0.00266 3.14014 3.13636 -0.00404 3.13255 -0.05315 -0.04502 3.05246 0.88681 3.00748 -1.16535 -2.22238 -0.10172 2.00864 -3.14083 0.00012 -0.00265 3.13831 -3.14016 0.00208 0.00024 -3.14071 -0.12359 3.03747 3.05938 -0.06274</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">0.00000 -0.00002 0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="164">-0.00009 -0.00018 0.00030 0.00003 0.00007 -0.00003 -0.00001 0.00000 -0.00001 0.00007 0.00010 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00011 -0.00010 -0.00010 0.00001 0.00005 0.00002 0.00003 0.00001 -0.00010 -0.00010 -0.00006 0.00005 0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00005 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00006 -0.00007 -0.00002 0.00009 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00007 -0.00001 -0.00007 -0.00011 0.00000 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00005 -0.00003 -0.00001 0.00003 0.00007 0.00018 0.00016 0.00027 -0.00033 -0.00040 -0.00032 0.00070 0.00061 0.00052 0.00123 0.00123 0.00121 -0.00068 -0.00064 -0.00003 0.00006 0.00188 0.00192 0.00189 0.00057 0.00062 0.00058 0.00013 0.00010 0.00018 0.00019 0.00017 0.00024 -0.00007 -0.00003 -0.00013 -0.00009 -0.00002 -0.00003 0.00004 0.00003 0.00010 0.00008 0.00006 0.00004 0.00003 0.00002 0.00004 0.00003 0.00019 -0.00008 0.00008 -0.00019 -0.00046 -0.00038 -0.00046 -0.00036 -0.00028 -0.00036 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00000 -0.00005 -0.00112 -0.00107 -0.00087 -0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">0.00002 -0.00001 0.00008 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00008 0.00007 -0.00007 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00004 0.00005 -0.00006 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00008 -0.00001 0.00004 0.00004 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00042 -0.00041 -0.00051 -0.00020 -0.00022 -0.00013 0.00021 0.00026 0.00023 0.00004 0.00006 0.00006 0.00007 0.00012 -0.00048 -0.00064 0.00140 0.00141 0.00140 0.00037 0.00036 0.00038 -0.00025 -0.00021 -0.00032 -0.00025 -0.00021 -0.00032 -0.00009 0.00008 -0.00009 0.00008 -0.00001 -0.00002 0.00000 -0.00002 0.00009 0.00009 -0.00008 -0.00008 -0.00008 -0.00001 -0.00006 0.00001 -0.00012 -0.00012 0.00007 0.00008 -0.00023 -0.00024 -0.00024 -0.00041 -0.00041 -0.00042 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00008 -0.00003 0.00001 0.00000 0.00006 0.00000 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">-0.00007 -0.00019 0.00038 0.00000 0.00006 -0.00001 -0.00002 0.00004 -0.00004 0.00010 0.00009 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00006 -0.00011 -0.00011 0.00001 0.00002 0.00011 0.00010 -0.00006 -0.00007 -0.00014 -0.00005 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00006 -0.00008 -0.00003 0.00010 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00001 0.00006 0.00000 -0.00008 -0.00020 -0.00001 0.00008 0.00007 0.00005 0.00000 0.00002 -0.00005 -0.00005 -0.00002 0.00002 0.00006 -0.00024 -0.00025 -0.00024 -0.00053 -0.00062 -0.00045 0.00090 0.00087 0.00075 0.00127 0.00130 0.00128 -0.00062 -0.00052 -0.00051 -0.00057 0.00328 0.00333 0.00329 0.00094 0.00098 0.00096 -0.00012 -0.00011 -0.00014 -0.00005 -0.00004 -0.00007 -0.00016 0.00006 -0.00022 -0.00001 -0.00003 -0.00005 0.00004 0.00001 0.00020 0.00018 -0.00001 -0.00003 -0.00005 0.00002 -0.00002 0.00004 0.00006 -0.00019 0.00015 -0.00011 -0.00069 -0.00061 -0.00070 -0.00077 -0.00069 -0.00078 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00004 -0.00111 -0.00102 -0.00087 -0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">3.44322 3.43751 3.30795 3.26837 3.22248 2.98667 2.82933 2.66837 2.68108 2.81089 2.80995 2.37934 2.84718 2.67763 2.68006 2.08555 2.08683 2.66077 2.66733 2.07036 2.58932 2.83649 2.66186 2.06440 2.66005 2.06543 2.77657 2.07246 2.08797 2.07263 2.08945 2.08605 2.08530 2.07802 2.08289 2.07787 2.08636 1.71246 1.71589 2.09968 1.87013 2.03027 1.99016 1.99568 2.19807 2.06205 2.10347 2.14074 2.10095 2.04146 1.87254 1.89349 1.88806 1.94725 1.96838 1.89195 2.09216 2.04776 2.14326 2.13103 2.07170 2.08045 2.11527 1.88907 2.27840 2.05635 2.11139 2.11544 2.06536 2.11200 2.10582 2.07061 2.08368 2.12890 2.24584 2.08469 1.95193 2.11874 2.00957 2.15471 1.90592 1.93322 1.91727 1.92293 1.87505 1.90856 1.92574 1.93492 1.82200 1.92116 1.92744 1.93070 1.92070 1.81640 1.93085 1.93409 1.92862 1.93052 -1.29766 3.08703 0.91940 2.67588 -1.83835 0.41161 0.88509 -0.88138 3.12903 -2.98404 1.19311 -0.85581 -0.06990 3.09081 -0.25617 2.91414 1.33880 -0.79413 -2.87348 -1.17325 3.03683 0.96295 1.29969 -2.91185 -0.77755 -1.85053 0.22111 2.35541 -0.00640 3.13459 -3.13964 0.00135 -3.13242 0.01172 0.00103 -3.13803 3.13909 0.00088 -0.00191 -3.14013 -0.00270 3.14015 3.13634 -0.00399 3.13262 -0.05334 -0.04487 3.05236 0.88612 3.00686 -1.16606 -2.22315 -0.10241 2.00786 -3.14084 0.00012 -0.00263 3.13833 -3.14012 0.00211 0.00021 -3.14074 -0.12470 3.03646 3.05851 -0.06352</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">0.000068 0.000009 0.007016 0.001235</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.033477e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 3 3 4 4 5 6 7 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">12 17 5 6 7 8 11 19 14 21 22 19 11 12 13 23 24 15 16 25 18 20 17 26 17 27 19 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8221 1.8192 1.7503 1.7295 1.7052 1.5805 1.4972 1.412 1.4188 1.4874 1.4869 1.2591 1.5067 1.4169 1.4182 1.1036 1.1043 1.408 1.4115 1.0956 1.3702 1.501 1.4086 1.0924 1.4076 1.093 1.4693 1.0967 1.1049 1.0968 1.1057 1.1039 1.1035 1.0996 1.1022 1.0996 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 5 5 6 6 7 11 3 3 3 11 11 12 4 4 4 10 10 23 1 1 10 10 10 16 5 5 18 12 12 17 13 13 17 2 2 15 14 14 19 4 4 9 14 14 14 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 3 3 3 4 5 6 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">6 7 8 7 8 8 19 14 21 22 12 13 13 10 23 24 23 24 24 10 15 15 16 25 25 18 20 20 17 26 26 17 27 27 15 16 16 19 28 28 9 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">98.1131 98.3195 120.3092 107.1497 116.3251 114.0218 114.3387 125.9432 118.1509 120.5279 122.6586 120.3729 116.9667 107.2877 108.4877 108.177 111.5715 112.78 108.4005 119.8713 117.3275 122.8012 122.0998 118.6998 119.2003 121.1942 108.2366 130.5438 117.8176 120.9747 121.2075 118.3341 121.0097 120.6562 118.6351 119.3844 121.9804 128.6815 119.446 111.8317 121.3958 115.142 123.4526 109.2014 110.765 109.8505 110.1723 107.4321 109.357 110.348 110.8628 104.3885 110.0702 110.4311 110.6212 110.0467 104.0747 110.6325 110.8161 110.5003 110.6072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 7 8 5 7 8 5 6 8 19 19 19 11 11 3 3 3 3 3 3 3 3 12 12 12 13 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 25 25 5 5 20 20 5 5 5 18 18 18 12 12 26 26 13 13 27 27 14 14 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 5 5 6 6 6 7 7 7 11 11 11 19 19 14 14 21 21 21 22 22 22 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">14 14 14 21 21 21 22 22 22 10 23 24 9 18 18 20 32 33 34 35 36 37 4 23 24 4 23 24 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 19 28 19 28 29 30 31 29 30 31 2 16 2 16 2 15 2 15 4 9 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-74.3365 176.8878 52.6912 153.3473 -105.2942 23.6088 50.6601 -50.549 179.2373 -171.0457 68.2857 -49.1077 -3.9699 177.1204 -14.6484 167.0007 76.5197 -45.6911 -164.8267 -67.2761 173.9418 55.1179 74.4737 -166.8304 -44.5424 -106.0246 12.6713 134.9593 -0.3578 179.5952 -179.8755 0.0775 -179.4726 0.6745 0.0567 -179.7962 179.8453 0.0401 -0.1088 -179.914 -0.1522 179.9166 179.7 -0.2312 179.4819 -3.0454 -2.5794 174.8933 50.8105 172.3157 -66.7698 -127.333 -5.8279 115.0866 -179.9564 0.0069 -0.1517 179.8116 -179.9177 0.1193 0.0138 -179.9492 -7.081 174.0344 175.2898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.9930"
                                 y3="-1.4668"
                                 z3="2.1108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.0844"
                                 y3="2.6262"
                                 z3="0.4793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-4.1391"
                                 y3="0.4894"
                                 z3="-0.2103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.6480"
                                 y3="-0.9888"
                                 z3="-0.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.3994"
                                 y3="-0.3925"
                                 z3="0.9080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.0998"
                                 y3="1.7010"
                                 z3="-0.4880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.3225"
                                 y3="1.2035"
                                 z3="0.6349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.5903"
                                 y3="-0.2595"
                                 z3="-1.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.3248"
                                 y3="-2.9665"
                                 z3="-1.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9842"
                                 y3="-0.5098"
                                 z3="-0.4403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9503"
                                 y3="-1.5402"
                                 z3="-0.7878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.5058"
                                 y3="-0.4103"
                                 z3="0.8460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4141"
                                 y3="0.3530"
                                 z3="-1.4444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2356"
                                 y3="-1.0893"
                                 z3="0.6520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4658"
                                 y3="0.5607"
                                 z3="1.1311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3739"
                                 y3="1.3240"
                                 z3="-1.1593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.8998"
                                 y3="1.4279"
                                 z3="0.1285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.6434"
                                 y3="-1.0758"
                                 z3="-0.5522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.3944"
                                 y3="-1.8195"
                                 z3="-0.8421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.6811"
                                 y3="-1.8609"
                                 z3="1.8103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.5137"
                                 y3="2.7649"
                                 z3="-1.3275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9753"
                                 y3="1.9295"
                                 z3="1.8012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.0447"
                                 y3="-1.8147"
                                 z3="-1.8469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.0777"
                                 y3="-2.4655"
                                 z3="-0.2149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0112"
                                 y3="0.2856"
                                 z3="-2.4514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.8772"
                                 y3="0.6431"
                                 z3="2.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.7023"
                                 y3="1.9934"
                                 z3="-1.9503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.0243"
                                 y3="-0.5242"
                                 z3="-1.4021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4246"
                                 y3="-2.5840"
                                 z3="2.1621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.7659"
                                 y3="-2.4148"
                                 z3="1.5858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.4574"
                                 y3="-1.1769"
                                 z3="2.6359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.4040"
                                 y3="3.2498"
                                 z3="-0.9197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7261"
                                 y3="2.3834"
                                 z3="-2.3296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.7053"
                                 y3="3.4974"
                                 z3="-1.3889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.5654"
                                 y3="1.2552"
                                 z3="2.5575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.8807"
                                 y3="2.3928"
                                 z3="2.2018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.2534"
                                 y3="2.7168"
                                 z3="1.5732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.01526099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.382490 0.000000 7.751198 10.467159 0.000000 3.590650 6.611756 5.022741 0.000000 6.592695 9.961867 1.604836 4.348528 0.000000 7.342406 9.281228 1.620258 4.613796 2.534032 0.000000 8.857557 11.496332 1.620104 6.472651 2.513984 2.539450 0.000000 8.456597 11.221800 1.502163 5.359223 2.628801 2.637406 2.635856 0.000000 4.956749 8.680761 5.251525 2.308475 4.554869 5.483684 6.777061 5.055141 0.000000 2.724709 4.504598 7.196715 2.388111 6.525490 6.473405 8.549428 7.643217 4.200558 0.000000 3.081313 6.004599 6.444655 1.431511 5.728197 6.008225 7.902252 6.695848 2.725152 1.500476 0.000000 1.725942 4.000497 7.769796 3.239665 6.905501 7.061947 8.977070 8.411774 5.060808 1.391594 2.523005 0.000000 4.016023 3.999820 7.654570 3.197393 7.246609 6.720320 9.020810 8.027810 5.003523 1.391925 2.481540 2.415982 0.000000 5.441403 9.113570 2.619001 3.131896 1.380397 3.135636 3.845280 3.251984 3.286721 5.364257 4.449505 5.784665 6.196308 0.000000 2.690671 2.703886 8.709118 4.456085 7.925890 7.820491 9.821926 9.447440 6.408823 2.410479 3.797854 1.394892 2.789698 6.918150 0.000000 4.515418 2.703062 8.606296 4.425311 8.224615 7.513253 9.861737 9.107064 6.363559 2.410612 3.770344 2.789735 1.394754 7.265694 2.415989 0.000000 3.993080 1.721122 9.093805 4.939694 8.532186 8.027967 10.237295 9.764418 6.965245 2.783476 4.283547 2.415993 2.415932 7.584476 1.394847 1.394918 0.000000 5.361031 8.630625 2.965681 2.293093 2.383824 3.136214 4.487782 3.181864 2.409152 4.663428 3.631233 5.376999 5.330647 1.342006 6.544766 6.506574 7.038845 0.000000 4.507604 7.967760 4.444431 1.361210 3.758883 4.454043 5.967095 4.515188 1.220231 3.645778 2.361901 4.477397 4.425742 2.481037 5.760244 5.720043 6.286193 1.482273 0.000000 4.700301 9.066897 3.955818 3.439777 2.433701 4.470126 4.902235 4.641028 3.527500 5.353101 4.476610 5.471567 6.438594 1.498164 6.641524 7.458226 7.546715 2.489821 2.948311 0.000000 8.489189 9.767665 2.610969 5.655961 3.870362 1.417024 3.092045 3.212000 6.559241 7.330313 6.977138 8.004960 7.336575 4.517391 8.635718 8.019895 8.642597 4.341669 5.566181 5.882367 0.000000 8.667440 11.160187 2.611370 6.763255 2.944987 2.968190 1.416997 3.923294 7.411050 8.621377 8.167354 8.849640 9.132431 4.235537 9.563316 9.825413 10.028316 5.066742 6.482799 5.021849 3.552876 0.000000 4.084568 6.438321 6.799023 2.067265 6.265010 6.377510 8.339334 6.827458 2.700808 2.136340 1.098160 3.370291 2.595416 5.009159 4.513617 3.968552 4.750606 3.977977 2.637964 5.220999 7.220687 8.752603 0.000000 2.691478 6.516208 6.883317 2.085175 5.962957 6.651377 8.303414 7.128079 2.664550 2.167328 1.095730 2.718239 3.352846 4.609772 4.083212 4.530423 4.820865 3.986430 2.630965 4.312256 7.736842 8.551345 1.757286 0.000000 4.887219 4.848914 7.496056 3.280784 7.269194 6.572870 8.934111 7.688922 4.810631 2.162848 2.688237 3.406135 1.086702 6.249028 3.876319 2.145868 3.395224 5.208231 4.315021 6.692326 7.069965 9.196260 2.389729 3.666320 0.000000 2.828864 2.851554 9.317603 5.276801 8.430902 8.463558 10.324642 10.157278 7.180937 3.397764 4.677211 2.156829 3.877747 7.469433 1.088051 3.401374 2.154638 7.259055 6.535847 7.027570 9.321917 9.941730 5.469860 4.798190 4.964356 0.000000 5.602430 2.865937 9.135643 5.219880 8.916274 7.943336 10.382862 9.575845 7.096417 3.390867 4.627228 3.876684 2.146231 8.025551 3.406404 1.087025 2.163378 7.186277 6.460856 8.351379 8.275612 10.379488 4.644906 5.457282 2.455097 4.306225 0.000000 6.196956 8.900320 2.630618 2.838328 2.691618 2.635108 4.244106 2.579788 2.979174 5.100033 4.148140 5.970673 5.508853 2.140867 7.050923 6.664215 7.355039 1.082440 2.155917 3.496293 3.611379 4.999017 4.291853 4.690895 5.207021 7.842472 7.203192 0.000000 5.531831 10.118354 4.244241 4.407728 2.706598 5.083321 5.007526 4.796840 4.026865 6.350583 5.378771 6.451878 7.464799 2.133132 7.643933 8.516089 8.595214 3.201931 3.705589 1.095185 6.478748 5.196922 6.052978 5.092630 7.685500 7.983182 9.415791 4.136005 0.000000 3.911989 8.576866 4.799878 2.943269 3.388869 5.165999 5.895669 5.327031 2.924971 4.668764 3.711690 4.776269 5.857920 2.188367 6.035813 6.923275 6.999302 2.670950 2.527270 1.093067 6.547291 6.052965 4.476943 3.366178 6.152855 6.441813 7.863679 3.753063 1.764096 0.000000 4.490638 8.717410 4.250756 3.836698 2.715195 4.553958 4.960776 5.215637 4.427853 5.443881 4.844185 5.331489 6.536127 2.132869 6.353580 7.393382 7.313414 3.195121 3.693154 1.095223 5.956064 4.766767 5.724246 4.720644 6.927331 6.609876 8.308185 4.129508 1.771974 1.764449 0.000000 9.281479 10.599652 2.862382 6.604055 4.197149 2.070286 2.729060 3.551358 7.442653 8.303609 7.958557 8.892635 8.354008 5.099018 9.492649 8.989863 9.538277 5.144588 6.463800 6.402057 1.092732 3.077803 8.251945 8.670284 8.131284 10.112702 9.250156 4.487623 6.888304 7.183383 6.396907 0.000000 8.926785 10.207584 2.872149 5.797824 4.277196 2.061410 3.567761 2.921953 6.430412 7.547727 7.070594 8.377922 7.475865 4.813645 9.077770 8.252389 9.020055 4.411673 5.565721 6.271753 1.093097 4.339359 7.152564 7.852890 7.057394 9.847744 8.445940 3.494355 6.822341 6.864100 6.517586 1.788300 0.000000 8.328373 9.028177 3.534536 5.661075 4.570432 2.048000 4.025851 4.203494 6.889656 7.023383 6.885735 7.670897 6.880217 5.042193 8.148575 7.408877 8.026386 4.768842 5.823116 6.324179 1.092628 4.217576 7.140775 7.733792 6.642510 8.835112 7.579560 4.078873 7.047824 6.896682 6.293278 1.779617 1.779872 0.000000 8.046007 10.936946 2.903256 6.478528 2.606784 3.409075 2.066946 4.267253 7.093821 8.312550 7.839620 8.417089 8.972268 3.815177 9.169489 9.681447 9.773427 4.862292 6.197443 4.311331 4.298662 1.093018 8.515659 8.103122 9.134225 9.471846 10.332254 5.030098 4.413482 5.371155 3.947268 4.011907 5.085372 4.905253 0.000000 9.677156 12.090703 3.531902 7.856199 3.948248 3.930269 2.044798 4.680051 8.457127 9.694959 9.259091 9.889487 10.190626 5.273865 10.561868 10.844176 11.020380 6.129471 7.557002 5.990315 4.265807 1.093104 9.844135 9.632219 10.254679 10.899464 11.375383 6.030655 6.059269 7.046535 5.700595 3.557928 5.017567 4.918987 1.775013 0.000000 8.384619 10.395910 2.855739 6.506256 3.292348 2.571223 2.076887 4.242863 7.464512 8.176062 7.885573 8.397188 8.572282 4.405284 8.992701 9.156241 9.355720 5.070822 6.426786 5.256261 2.993916 1.092229 8.479248 8.374745 8.653471 9.379963 9.651058 4.932076 5.638244 6.204525 4.909974 2.553687 3.952347 3.432198 1.789543 1.774322 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3528258 0.0883059 0.0815717</array>
                  </module>
               </module>
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                        <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>
                        <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">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>
                        <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">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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">5PY</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">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  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="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="274">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="274">0.74382 1.22404 0.97459 1.00933 1.09057 0.92374 1.80130 1.79541 1.79208 0.22715 0.22761 0.22765 0.90795 0.83335 0.79370 0.91213 0.79458 0.71185 0.74382 1.22404 0.97440 1.00986 1.08942 0.92283 1.79308 1.79295 1.80284 0.22786 0.22780 0.22686 0.80326 0.80235 0.92976 0.74674 0.73966 0.93028 0.74217 1.22742 0.95261 1.02744 1.03819 0.10388 1.83009 1.83228 1.83346 0.16560 0.16455 0.16400 0.56621 0.59442 0.60901 0.31153 0.24939 0.18079 1.13239 0.85921 0.95662 0.87108 0.98976 1.20432 1.24858 0.11120 0.38130 0.44640 1.13211 0.85957 0.91700 0.94597 1.11880 1.18920 1.21161 0.34206 0.39700 0.43492 1.13216 0.85960 0.91887 0.93627 1.20149 1.06693 1.23126 0.45850 0.27453 0.42385 1.13221 0.85954 0.92487 0.93716 1.17601 1.21209 1.09953 0.42465 0.42488 0.29561 1.13258 0.85908 0.95950 0.99961 1.17703 1.14276 1.05870 0.44117 0.42620 0.37154 1.13250 0.85916 0.97781 0.84532 1.31347 1.06301 1.01633 0.42755 0.21305 0.34287 1.17428 0.81389 0.75439 0.33500 0.85991 0.86681 0.90317 0.02300 -0.01506 -0.33160 1.17426 0.81413 0.73975 0.68120 0.73575 0.92820 0.98601 0.00962 0.12649 0.22573 1.17434 0.81382 0.74497 0.69215 0.88594 0.85022 0.87190 0.17371 0.13413 0.02228 1.17436 0.81400 0.75675 0.53089 0.84116 0.85280 0.93738 0.16864 0.10405 0.18987 1.17444 0.81414 0.77752 0.23729 0.75556 0.81332 0.95788 -0.00144 0.05399 -0.03920 1.17431 0.81401 0.75045 0.49329 0.85018 0.85233 0.94039 0.11337 0.04393 0.15742 1.17434 0.81406 0.75277 0.50105 0.84800 0.87700 0.91213 0.12509 0.16986 0.04393 1.17436 0.81399 0.75395 0.60810 0.81958 0.83099 0.95232 0.09792 0.07285 0.03344 1.17418 0.81406 0.74495 0.51018 0.88213 0.87322 0.92992 0.15394 0.22669 0.10590 1.17452 0.81381 0.80575 0.24987 0.87843 0.85502 0.75599 0.06799 0.08291 0.17277 1.17414 0.81430 0.72560 0.72101 0.93808 0.92283 0.89856 0.20956 0.18964 0.17591 1.17427 0.81438 0.74844 0.66437 0.96903 0.81484 0.88594 0.18588 0.11042 0.14055 1.17426 0.81434 0.74819 0.66652 0.98000 0.91018 0.78397 0.20485 0.15284 0.08430 0.51630 0.24779 0.51304 0.24283 0.51731 0.22896 0.51126 0.21265 0.51520 0.22438 0.51218 0.18419 0.50876 0.24277 0.51167 0.23212 0.50955 0.24901 0.51820 0.24874 0.51506 0.23080 0.51464 0.23822 0.51521 0.23241 0.51467 0.23875 0.51813 0.24856</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3090 4.5926 1.9153</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4855</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-164.1045 -147.3745 -139.8226</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.6381 -18.0300 -8.7503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.6706 3.0594 10.6112 -19.6381 -18.0300 -8.7503</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.0382 11.8996 -49.0137 -69.0572 47.4168 41.7985 -13.3885 7.6382 -3.7721 5.5741</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13716.8017 -2479.4153 -1326.8006 -486.5542 -533.9458 -282.4588 -45.0760 -250.0140 43.4523 -2372.6874 -2221.9875 -611.6066 10.1949 -105.1670 -82.1851</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="2.527149"
                                 y3="-2.761567"
                                 z3="1.140399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.881222"
                                 y3="0.552351"
                                 z3="1.977729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-4.529167"
                                 y3="0.26289"
                                 z3="0.218594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.812307"
                                 y3="-0.607565"
                                 z3="-0.78262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.013272"
                                 y3="0.277009"
                                 z3="1.093451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.297356"
                                 y3="1.713159"
                                 z3="-0.694813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.566632"
                                 y3="0.646464"
                                 z3="1.51642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.966798"
                                 y3="-1.017442"
                                 z3="-0.598196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.390279"
                                 y3="-1.750403"
                                 z3="-2.419415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.224782"
                                 y3="-0.684472"
                                 z3="-0.61987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.051584"
                                 y3="-1.075019"
                                 z3="-1.480742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.551502"
                                 y3="-1.362464"
                                 z3="0.580666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.064971"
                                 y3="0.393423"
                                 z3="-0.998852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.738724"
                                 y3="-0.039075"
                                 z3="0.556257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.651976"
                                 y3="-1.005322"
                                 z3="1.383122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.179758"
                                 y3="0.783181"
                                 z3="-0.225772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.452876"
                                 y3="0.072753"
                                 z3="0.958348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.61536"
                                 y3="-0.676092"
                                 z3="-0.650552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.390448"
                                 y3="-1.0697"
                                 z3="-1.360211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.692605"
                                 y3="0.402228"
                                 z3="1.538028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.999504"
                                 y3="1.840322"
                                 z3="-1.999879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.281303"
                                 y3="1.814016"
                                 z3="2.391825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.097637"
                                 y3="-0.592842"
                                 z3="-2.472393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.973428"
                                 y3="-2.16677"
                                 z3="-1.627277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.836398"
                                 y3="0.939762"
                                 z3="-1.92058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.877359"
                                 y3="-1.549907"
                                 z3="2.302926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.816268"
                                 y3="1.61599"
                                 z3="-0.535417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.517561"
                                 y3="-0.991739"
                                 z3="-1.188295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.940849"
                                 y3="0.002572"
                                 z3="2.537769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.301349"
                                 y3="0.05676"
                                 z3="1.228718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.690104"
                                 y3="1.505331"
                                 z3="1.613541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.066653"
                                 y3="2.073553"
                                 z3="-1.840492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.898528"
                                 y3="0.91482"
                                 z3="-2.592279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.494195"
                                 y3="2.678312"
                                 z3="-2.501528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.365253"
                                 y3="1.632372"
                                 z3="2.977264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.159909"
                                 y3="1.875734"
                                 z3="3.050073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.180167"
                                 y3="2.73498"
                                 z3="1.791355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.01526099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.535443 0.000000 7.732312 11.548824 0.000000 3.358334 6.767323 5.503768 0.000000 6.319130 9.937745 1.750289 4.351686 0.000000 8.364510 11.552081 1.729545 5.612676 2.628552 0.000000 8.790071 12.456755 1.705232 6.895581 2.614392 2.763774 0.000000 7.888214 12.226006 1.580479 5.796556 2.890248 2.813124 2.756807 0.000000 4.712335 8.804105 5.304982 2.330533 4.830188 5.498706 6.930397 4.979819 0.000000 2.810616 4.652613 7.856478 2.419181 6.540125 7.895367 9.144620 8.198373 4.176510 0.000000 3.152932 6.159120 6.927050 1.497229 5.840138 6.978586 8.365626 7.073888 2.701841 1.506659 0.000000 1.822111 4.087217 8.250460 3.151446 6.785800 8.525895 9.383592 8.606404 4.968764 1.416936 2.565499 0.000000 4.110384 4.100800 8.680923 3.410067 7.381925 8.471285 9.957831 9.150078 5.144244 1.418240 2.538163 2.416955 0.000000 5.094198 8.756360 2.826972 2.936585 1.418788 3.343964 4.005590 3.565168 3.688031 5.141615 4.425944 5.453297 6.023977 0.000000 2.767346 2.783782 9.341193 4.426252 7.777166 9.581153 10.352107 9.820722 6.359148 2.480283 3.868929 1.408023 2.823980 6.516010 0.000000 4.633357 2.793507 9.733005 4.617238 8.313982 9.534178 10.887554 10.311816 6.500494 2.476136 3.848809 2.811646 1.411493 7.010925 2.462892 0.000000 4.077547 1.819155 10.011222 5.002867 8.469689 10.024515 11.048536 10.591551 6.991111 2.833472 4.339968 2.411994 2.420689 7.203700 1.408587 1.407637 0.000000 4.971629 8.978243 3.182353 2.432223 2.429837 3.592155 4.696538 3.369183 2.404962 4.840247 3.780852 5.355696 5.790626 1.370182 6.597252 6.963013 7.287612 0.000000 4.198551 8.163950 4.625734 1.412020 3.835791 4.842623 6.165477 4.639653 1.259074 3.710309 2.445010 4.403599 4.703411 2.559861 5.740737 5.978906 6.389472 1.469338 0.000000 4.531503 7.588065 4.059499 2.944460 2.366184 4.438282 4.880191 4.984741 4.515149 4.602538 4.338871 4.695010 5.391694 1.500996 5.528991 6.143351 6.181546 2.608473 3.264607 0.000000 9.364252 12.594915 2.762450 6.422695 3.994716 1.487407 3.756499 3.183174 5.857838 8.713087 7.647650 9.488770 9.233650 4.549577 10.615717 10.386644 11.005801 4.427804 5.488242 5.756238 0.000000 9.136408 12.234799 2.773921 7.285139 3.031853 3.241243 1.486918 4.129927 7.731445 9.363025 8.781488 9.559748 10.043287 4.399219 10.374786 10.832740 10.968567 5.375485 6.805444 4.876297 4.400815 0.000000 4.235577 6.633079 7.203348 2.123116 6.292319 7.026619 8.728547 7.321143 2.744536 2.170414 1.103625 3.468028 2.648480 4.919050 4.643252 4.054653 4.844649 4.136712 2.766751 4.985889 7.517511 9.159822 0.000000 2.884514 6.669043 7.182912 2.119615 6.183979 7.432770 8.640001 7.109620 2.527440 2.185855 1.104310 2.830590 3.365124 4.803643 4.193577 4.576787 4.879291 4.006933 2.619694 4.870999 8.050925 9.199509 1.790781 0.000000 4.978309 4.961638 8.661230 3.582499 7.512763 8.261877 10.015786 9.114582 5.034940 2.168884 2.727336 3.411399 1.095589 6.178579 3.919562 2.168296 3.413639 5.826288 4.713616 5.723878 8.882030 10.123914 2.382575 3.634174 0.000000 2.888438 2.922450 9.803744 5.189725 8.189170 10.188691 10.701382 10.276548 7.077337 3.467379 4.746226 2.181561 3.916406 7.007568 1.092433 3.453847 2.184522 7.186236 6.434202 5.951503 11.294255 10.701509 5.607718 4.925427 5.011991 0.000000 5.726227 2.929395 10.460757 5.481326 9.077822 10.115347 11.606913 11.100154 7.307754 3.466275 4.723137 3.904613 2.185517 7.810820 3.450745 1.092976 2.178295 7.777918 6.812969 6.938142 10.916772 11.478852 4.739096 5.501714 2.509153 4.354382 0.000000 5.831312 10.037183 2.756808 3.376415 2.657408 3.275312 4.392724 2.519452 2.572267 5.778583 4.579252 6.332471 6.729361 2.134858 7.616734 7.957733 8.322805 1.096707 2.135473 3.564610 3.852178 5.322386 4.807086 4.662873 6.681297 8.196646 8.756667 0.000000 4.649744 7.861342 4.280463 3.804051 2.540926 4.964054 4.780755 5.204130 5.286749 5.272115 5.124870 5.086727 6.141554 2.136522 5.799031 6.760795 6.586290 3.328805 4.080068 1.104913 6.359265 4.705547 5.889706 5.526904 6.601310 6.026349 7.596461 4.166320 0.000000 3.592346 6.640885 4.939304 2.178964 3.324683 5.252782 5.904551 5.678459 4.129535 3.537395 3.418394 3.605227 4.386372 2.150183 4.481051 5.142189 5.158642 2.782535 2.906897 1.096798 6.457862 5.967141 4.164956 3.987059 4.816051 4.967410 5.996474 3.858439 1.805438 0.000000 5.364792 7.639750 4.269419 3.530320 2.678876 4.287652 4.952535 5.435648 5.191765 5.010957 4.873361 5.223246 5.538202 2.145377 5.907139 6.193534 6.341748 3.277319 3.945096 1.105687 5.633822 4.666918 5.372959 5.575090 5.770538 6.387986 6.852966 4.174355 1.781952 1.797061 0.000000 10.301336 13.584563 3.143597 7.458390 4.599862 2.138429 3.681774 3.508166 6.868699 9.768695 8.714856 10.496530 10.304417 5.379459 11.608625 11.434778 12.022324 5.365679 6.506153 6.564154 1.103906 4.312383 8.611887 9.092233 9.968066 12.250256 11.963127 4.734705 7.052092 7.351120 6.415645 0.000000 9.087869 12.640367 2.909029 6.181113 4.188747 2.144559 4.171305 2.777528 5.240000 8.510951 7.314303 9.308953 9.118946 4.561530 10.521544 10.353238 10.975773 4.132855 5.077312 5.917092 1.103489 5.079013 7.157775 7.592838 8.760749 11.207402 10.932940 3.357848 6.543150 6.509609 5.979001 1.808968 0.000000 9.599749 12.409012 3.637932 6.473839 4.569820 2.057786 4.628436 4.183852 6.038409 8.627373 7.614245 9.516356 8.985437 4.932227 10.597741 10.117112 10.849143 4.792267 5.673706 5.995887 1.099643 5.031048 7.358910 8.128301 8.529880 11.348420 10.549871 4.370462 6.721634 6.616987 5.725451 1.809786 1.811526 0.000000 8.377707 11.342342 3.084253 6.779468 2.685818 3.673593 2.132930 4.490800 7.507845 8.712966 8.269195 8.797030 9.402828 3.943814 9.529384 10.103852 10.144166 5.104113 6.474100 4.131950 5.021700 1.102216 8.741813 8.707133 9.577875 9.798342 10.770449 5.258499 3.817846 5.226581 3.922066 5.128370 5.640841 5.579227 0.000000 10.030772 13.151896 3.643880 8.334753 4.035544 4.185654 2.053089 4.806647 8.738009 10.396901 9.831777 10.530688 11.096811 5.425172 11.312651 11.853813 11.936617 6.392133 7.836637 5.860795 5.181680 1.099567 10.236140 10.216194 11.203106 11.580782 12.504080 6.281152 5.568642 6.955132 5.667414 4.895453 5.860937 5.851410 1.812544 0.000000 9.488861 12.258700 3.001435 7.328554 3.350243 2.829223 2.141691 4.453779 7.796940 9.388814 8.804597 9.720950 9.936837 4.589594 10.527467 10.733423 10.992860 5.505104 6.881088 5.064003 3.899552 1.104069 9.067545 9.321380 9.914622 10.944213 11.295468 5.464085 5.098530 6.126699 4.658790 3.796532 4.754845 4.347713 1.812791 1.811786 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4355690 0.0739990 0.0713857</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= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 15225 NPrTT= 75195 LenC2= 11682 LenP2D= 34818.</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= 274 RedAO= T EigKep= 6.77D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 253 254 254 254 254 MxSgAt= 37 MxSgA2= 37.</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">-2214.90825036429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.68918932458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.219061039712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.22573541959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536546095012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.41221921018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186483790581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.54983039541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137611185231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.55912815982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009297764414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56379382894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004665669123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56452011585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000726286909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56459124036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071124501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481552037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224280018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56480901544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006504930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481699727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007981831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481699712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481712021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481713586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481713631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481713632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.56481713646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</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">-2215.56481714</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.209848953458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.715431419731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.047475300034e+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=720367638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247688 IEndB=      247688 NGot=  4160749568 MDV=  3450780231</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3450780231 LenY=  3450704714</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=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.08416746e-01 1.80685469e+00 7.53520234e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 17 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012615708 -0.025303788 0.031292803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030000227 0.030077798 0.009563800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019550041 0.005705306 -0.010862532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001097813 0.018953365 0.008128475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017153857 -0.021011172 0.056080611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049313637 0.019026908 0.013774546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043651064 0.003103166 0.002502496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028561540 -0.036677845 -0.065348072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012445320 -0.042245461 -0.017018056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022213319 -0.021404314 -0.008271634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030566598 -0.011599120 -0.010908426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015176102 0.023942930 -0.017657458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006921980 0.008190216 -0.001947461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031899573 -0.021756345 -0.001840148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006877964 0.001898126 0.015192286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002709042 0.009193507 -0.014871729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021742381 -0.021539718 -0.007134781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011729 -0.000139966 -0.011785289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034308586 0.028695108 0.016747336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010587048 0.004534722 0.008464150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002687899 0.021562163 -0.019267873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678412 0.016004739 0.029551096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051781 -0.002091900 -0.005408987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917726 -0.004525992 0.004486140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003134485 -0.002089091 -0.003959899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665100 0.000248175 0.004038122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142395 0.004219333 -0.002196370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005327550 0.004397011 -0.005963852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004779889 -0.004072133 0.003872470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002700877 -0.000016588 -0.006161092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454566 0.003464160 0.006677931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008175518 0.005551667 0.000852621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003341706 -0.000097366 -0.008539661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005292539 0.001377745 0.001533554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004297988 -0.002795670 0.006547671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005879510 0.000617107 -0.000681699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007373293 0.006603218 0.000518913</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065348072</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017504877</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">-2215.63413609059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416126097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025170375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416023323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001027740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416150495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001271717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416150310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416152836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416152919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416152943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63416152934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000081</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">-2215.63416153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.207546764147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.567254959730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.975341510781e+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=720367638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247688 IEndB=      247688 NGot=  4160749568 MDV=  3450780231</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3450780231 LenY=  3450704714</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=  37675 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="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                     <array dataType="xsd:string" dictRef="x:label" size="274">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="274">-100.720671 -100.720004 -76.539311 -18.827966 -18.814915 -18.814898 -18.807355 -18.771391 -18.756568 -10.030872 -10.005977 -9.992084 -9.991501 -9.970729 -9.966165 -9.965824 -9.951418 -9.946139 -9.943087 -9.941179 -9.920332 -9.904618 -9.199603 -9.198984 -7.025441 -7.024868 -7.011736 -7.011098 -7.010995 -7.010557 -6.508083 -4.724701 -4.724219 -4.723803 -1.011571 -1.004555 -0.966650 -0.951977 -0.926364 -0.904788 -0.842377 -0.806880 -0.771460 -0.745199 -0.720213 -0.698553 -0.680058 -0.665399 -0.650263 -0.638540 -0.590837 -0.583564 -0.556762 -0.537835 -0.509876 -0.491128 -0.482416 -0.481131 -0.467745 -0.444215 -0.434535 -0.429170 -0.422353 -0.418851 -0.416443 -0.411165 -0.409380 -0.407673 -0.401018 -0.394468 -0.387784 -0.380639 -0.372799 -0.361226 -0.357466 -0.351827 -0.343916 -0.342097 -0.338291 -0.327737 -0.322732 -0.312352 -0.307584 -0.294706 -0.287176 -0.282297 -0.280723 -0.270964 -0.264305 -0.261229 -0.258052 -0.250178 -0.240937 -0.230725 -0.225134 -0.087822 -0.079316 -0.074979 -0.071365 -0.048451 -0.010190 -0.008422 -0.001023 0.028740 0.031946 0.041343 0.062777 0.082084 0.086412 0.093394 0.097016 0.099148 0.102536 0.113784 0.117506 0.128350 0.134329 0.141556 0.143658 0.148336 0.153792 0.157729 0.161246 0.162698 0.168315 0.172366 0.178756 0.188176 0.198859 0.206904 0.217475 0.226171 0.228402 0.232813 0.236338 0.245646 0.249869 0.257436 0.269566 0.270571 0.276509 0.284726 0.289702 0.300810 0.307170 0.314402 0.317148 0.324494 0.332001 0.335472 0.336065 0.344596 0.348920 0.365189 0.367851 0.372807 0.379212 0.387446 0.388038 0.403508 0.406430 0.410200 0.415213 0.438882 0.446991 0.452300 0.475765 0.479860 0.492559 0.498026 0.506024 0.509113 0.524095 0.536998 0.544401 0.573275 0.580882 0.595267 0.602235 0.614666 0.626123 0.630226 0.652258 0.658235 0.673707 0.678993 0.689507 0.691429 0.705598 0.722383 0.732463 0.748007 0.757464 0.765644 0.784136 0.788438 0.805195 0.814138 0.834185 0.851057 0.857996 0.862030 0.875516 0.891052 0.894887 0.898519 0.901913 0.923560 0.936643 0.954978 0.960872 0.971114 0.988664 1.001520 1.012454 1.024371 1.039560 1.060840 1.068216 1.077677 1.085098 1.093888 1.114219 1.124655 1.135994 1.138772 1.156398 1.193904 1.225204 1.244933 1.294779 1.331487 1.358186 1.403768 1.470497 1.558813 1.571212 1.673872 1.753731 1.783293 4.609159 4.649605 4.726876 5.856738 5.871528 5.886950 5.892630 5.898521 5.924316 6.198010 8.765602 8.855991 22.256607 22.307552 22.470377 22.478291 22.487803 22.524787 22.542485 22.575685 22.624776 22.637220 22.652095 22.694450 22.751632 41.415103 41.448300 41.470376 41.509075 41.543030 41.564858 166.552133 217.660916 217.768455</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="274">137.016844 137.016882 106.133453 29.116219 29.117755 29.117675 29.115769 29.118427 29.117149 15.956964 15.959381 15.955393 15.956609 15.957904 15.959426 15.959029 15.954334 15.953764 15.954832 15.954735 15.953029 15.954528 21.398262 21.398128 20.479137 20.478962 20.497506 20.497879 20.497623 20.497758 15.609875 14.675213 14.677152 14.675475 2.484729 2.471112 2.658409 2.687559 2.794791 2.854915 1.832507 2.538142 2.369417 1.779737 1.951745 1.972940 1.820697 1.646452 1.678728 1.860669 1.931840 1.529099 1.931012 1.876512 1.842899 1.659644 1.758593 1.464872 1.302490 1.544415 1.689963 1.455145 1.254939 1.324189 1.285687 1.413431 1.495220 1.691515 1.341639 2.090623 2.088180 1.254357 1.597553 1.524947 1.277986 1.703754 1.770042 1.845715 1.839335 1.827113 2.204261 2.149266 2.160239 1.862265 2.373242 2.408669 2.152927 2.249576 2.279109 2.319750 2.309942 1.674565 1.864431 1.696544 2.370267 2.567349 2.863834 1.727081 1.503673 2.706728 2.726438 2.769901 2.610376 2.180772 2.174170 2.111817 2.193106 1.718231 2.049971 1.654260 1.399779 1.302237 1.388375 1.575570 1.379332 1.568005 1.428323 1.385316 1.286446 1.783627 1.092925 1.543124 1.283072 1.285854 1.207787 1.327442 1.640945 1.240210 1.685790 1.256190 1.326566 1.423690 1.582484 1.446837 1.449136 1.314518 1.366789 1.451689 1.381544 1.391630 1.292355 2.035044 1.679785 2.282851 1.910481 1.644690 2.151665 1.729341 1.870200 1.742116 1.531187 1.525576 1.848875 1.892199 2.079773 2.162479 2.340364 2.022053 1.898548 2.081717 1.805968 1.596724 2.082532 1.794385 2.144174 2.336655 2.635067 1.696544 2.300194 2.423976 2.317628 2.265352 2.463002 2.763481 3.085014 2.529967 2.527734 2.983759 2.423695 2.260476 2.520474 3.193727 2.429395 2.762595 2.630871 2.889118 2.791241 2.790583 2.708435 2.677719 2.593217 2.595020 2.872189 2.695377 2.691174 2.772511 2.790893 2.877295 2.754897 2.896738 2.845531 2.856029 2.885167 2.870248 2.912175 2.891660 2.884534 2.836648 3.026387 2.870828 2.916541 3.035073 3.062636 2.973029 2.757720 2.956328 2.883872 2.864830 2.816718 2.781237 2.853387 2.883362 2.787243 2.839122 2.939840 2.852705 3.449375 3.133662 2.828433 2.850874 2.864507 2.790377 3.115086 3.063141 4.911776 5.028783 5.038876 5.072356 5.384871 5.451286 11.475355 11.460606 11.516708 16.518631 16.516001 16.532178 16.571996 16.566751 16.512272 25.436590 34.838770 34.901377 57.405986 57.407853 57.391077 57.407020 57.390844 57.401051 57.406631 57.400223 57.390169 57.390857 57.396082 57.392194 57.383823 105.851618 105.847998 105.848493 105.849508 105.841893 105.839667 431.425825 561.885939 562.004275</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.207546764147D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9100.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 05:54:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl P O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.009161 0.012176 1.406960 -0.200859 -0.548250 -0.503456 -0.486563 -0.568169 -0.191063 0.616220 -0.421134 -0.363449 -0.369884 0.456507 -0.189681 -0.218212 -0.157513 -0.415176 0.142939 -0.769621 -0.508119 -0.519454 0.235910 0.244124 0.253731 0.276092 0.260414 0.303627 0.248468 0.256206 0.241445 0.233064 0.254140 0.247144 0.252381 0.246580 0.233312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.81490 -18.80736 -18.77139 -18.75657 -10.03087 -10.00598 -9.99208 -9.99150 -9.97073 -9.96616 -9.96582 -9.95142 -9.94614 -9.94309 -9.94118 -9.92033 -9.90462 -9.19960 -9.19898 -7.02544 -7.02487 -7.01174 -7.01110 -7.01100 -7.01056 -6.50808 -4.72470 -4.72422 -4.72380 -1.01157 -1.00456 -0.96665 -0.95198 -0.92636 -0.90479 -0.84238 -0.80688 -0.77146 -0.74520 -0.72021 -0.69855 -0.68006 -0.66540 -0.65026 -0.63854 -0.59084 -0.58356 -0.55676 -0.53784 -0.50988 -0.49113 -0.48242 -0.48113 -0.46774 -0.44422 -0.43453 -0.42917 -0.42235 -0.41885 -0.41644 -0.41117 -0.40938 -0.40767 -0.40102 -0.39447 -0.38778 -0.38064 -0.37280 -0.36123 -0.35747 -0.35183 -0.34392 -0.34210 -0.33829 -0.32774 -0.32273 -0.31235 -0.30758 -0.29471 -0.28718 -0.28230 -0.28072 -0.27096 -0.26430 -0.26123 -0.25805 -0.25018 -0.24094 -0.23072 -0.22513</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.08782 -0.07932 -0.07498 -0.07137 -0.04845 -0.01019 -0.00842 -0.00102 0.02874 0.03195 0.04134 0.06278 0.08208 0.08641 0.09339 0.09702 0.09915 0.10254 0.11378 0.11751 0.12835 0.13433 0.14156 0.14366 0.14834 0.15379 0.15773 0.16125 0.16270 0.16832 0.17237 0.17876 0.18818 0.19886 0.20690 0.21748 0.22617 0.22840 0.23281 0.23634 0.24565 0.24987 0.25744 0.26957 0.27057 0.27651 0.28473 0.28970 0.30081 0.30717 0.31440 0.31715 0.32449 0.33200 0.33547 0.33607 0.34460 0.34892 0.36519 0.36785 0.37281 0.37921 0.38745 0.38804 0.40351 0.40643 0.41020 0.41521 0.43888 0.44699 0.45230 0.47577 0.47986 0.49256 0.49803 0.50602 0.50911 0.52409 0.53700 0.54440 0.57327 0.58088 0.59527 0.60224 0.61467 0.62612 0.63023 0.65226 0.65824 0.67371 0.67899 0.68951 0.69143 0.70560 0.72238 0.73246 0.74801 0.75746 0.76564 0.78414 0.78844 0.80519 0.81414 0.83419 0.85106 0.85800 0.86203 0.87552 0.89105 0.89489 0.89852 0.90191 0.92356 0.93664 0.95498 0.96087 0.97111 0.98866 1.00152 1.01245 1.02437 1.03956 1.06084 1.06822 1.07768 1.08510 1.09389 1.11422 1.12466 1.13599 1.13877 1.15640 1.19390 1.22520 1.24493 1.29478 1.33149 1.35819 1.40377 1.47050 1.55881 1.57121 1.67387 1.75373 1.78329 4.60916 4.64961 4.72688 5.85674 5.87153 5.88695 5.89263 5.89852 5.92432 6.19801 8.76560 8.85599 22.25661 22.30755 22.47038 22.47829 22.48780 22.52479 22.54249 22.57568 22.62478 22.63722 22.65210 22.69445 22.75163 41.41510 41.44830 41.47038 41.50908 41.54303 41.56486 166.55213 217.66092 217.76845</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="274">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="274">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="274">0.74384 1.22400 0.97489 1.00977 1.09177 0.92957 1.79647 1.78999 1.80084 0.22778 0.22843 0.22743 0.84340 0.75948 0.89930 0.83921 0.72579 0.91922 0.74384 1.22401 0.97468 1.01028 1.09009 0.92785 1.78956 1.80152 1.79633 0.22845 0.22752 0.22785 0.75431 0.90641 0.84120 0.71348 0.94068 0.83926 0.74229 1.22726 0.95464 1.02628 1.05369 0.22260 1.82756 1.83089 1.82932 0.16606 0.16471 0.16521 0.52989 0.57547 0.55508 0.30860 0.17937 0.23474 1.13244 0.85923 0.95250 0.90296 0.96023 1.23541 1.20954 0.17027 0.44122 0.43033 1.13238 0.85936 0.93647 0.95284 0.97236 1.26509 1.18068 0.26724 0.50994 0.47255 1.13246 0.85935 0.94154 0.95047 1.23228 1.10925 1.05008 0.49106 0.43387 0.30715 1.13245 0.85934 0.94254 0.95109 1.17405 1.13959 1.08361 0.46983 0.39594 0.34668 1.13276 0.85898 0.97069 1.01586 1.16500 1.01841 1.12055 0.47205 0.37977 0.44875 1.13254 0.85915 0.97598 0.86365 1.30667 1.02868 1.03638 0.45166 0.33893 0.26640 1.17435 0.81395 0.75477 0.37065 0.87717 0.85891 0.86410 -0.01894 -0.08457 -0.19929 1.17438 0.81410 0.74168 0.68818 0.73428 0.97000 0.89688 0.02857 0.22111 0.13755 1.17450 0.81380 0.74398 0.73980 0.84444 0.78436 0.90161 0.11934 0.08891 0.08318 1.17441 0.81404 0.75658 0.54869 0.86117 0.84953 0.89456 0.11385 0.14968 0.22792 1.17465 0.81397 0.78958 0.30723 0.74333 0.79632 0.91149 -0.12550 0.12866 0.00248 1.17435 0.81404 0.75222 0.51128 0.85475 0.86325 0.91000 0.03833 0.10030 0.18823 1.17437 0.81410 0.75320 0.51651 0.88089 0.87766 0.86200 0.14063 0.18165 0.02114 1.17451 0.81399 0.75225 0.64717 0.78620 0.88565 0.85907 0.05363 0.08339 0.03910 1.17424 0.81410 0.74071 0.57271 0.91542 0.85503 0.89415 0.16597 0.21818 0.10999 1.17462 0.81388 0.80497 0.24538 0.84125 0.77428 0.83151 0.01028 0.13043 0.09579 1.17415 0.81428 0.72541 0.72956 0.92142 0.92860 0.90056 0.18855 0.20852 0.18101 1.17439 0.81440 0.75163 0.67846 0.91567 0.98335 0.72129 0.16248 0.20100 0.08111 1.17439 0.81435 0.75231 0.67984 0.98343 0.78172 0.85520 0.20021 0.10129 0.13636 0.51290 0.25090 0.50615 0.23508 0.51349 0.23915 0.50657 0.20933 0.51042 0.22644 0.50265 0.21209 0.50356 0.25299 0.50150 0.20010 0.50403 0.25326 0.51238 0.25137 0.50854 0.23436 0.51092 0.24307 0.51047 0.23736 0.51069 0.24351 0.51072 0.24922</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl P O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.031174 -0.037333 1.406348 -0.294125 -0.548915 -0.507496 -0.495125 -0.582822 -0.260043 0.588897 -0.406731 -0.293903 -0.390434 0.457784 -0.206745 -0.222144 -0.094974 -0.460506 0.277600 -0.772056 -0.483781 -0.479074 0.236194 0.258772 0.247358 0.284100 0.263138 0.285253 0.243450 0.298391 0.242711 0.236246 0.257096 0.246015 0.252170 0.245805 0.240053</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">2.91872488e-01 2.34702040e+00 3.37547539e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7419 5.9655 0.8580</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.5085 -150.5436 -142.6637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.8151 -8.8221 -6.8373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9365 -2.9717 4.9082 -21.8151 -8.8221 -6.8373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-125.6363 103.3694 -72.6131 -38.1757 162.6669 -73.4413 -62.1264 63.6755 -19.9856 -11.8402</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15834.7990 -1587.4431 -1788.6620 140.4312 -635.9763 728.6138 -86.1732 -534.1227 -116.5807 -2671.4062 -2577.9979 -546.9068 -93.5753 -203.9243 105.5171</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">-2215.6341615</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.407E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.367E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4397693,-2.2093684,3.6491377,-16.2189727,-6.5590354,-5.0833899</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H15Cl2O6P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2918725 2.3470204 0.3375475</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="2.52714853"
                        y3="-2.76156706"
                        z3="1.14039853">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000937 -0.000000866 -0.000001728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015400 -0.000008131 -0.000011248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000053219 0.000027506 -0.000037118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000022540 -0.000006800 0.000000275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000068050 0.000012309 0.000032002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008332 -0.000009214 0.000033949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006049 -0.000002025 0.000011693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005725 -0.000013687 -0.000020880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005869 -0.000005490 -0.000018559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010401 0.000009652 -0.000003610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021642 0.000009949 0.000006614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004294 -0.000001968 -0.000011636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005891 0.000002450 -0.000000101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017140 -0.000023133 0.000011577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009065 -0.000008544 -0.000002031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001682 -0.000008450 0.000005629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018349 0.000008426 0.000011556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016295 -0.000007318 -0.000026403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000029268 0.000019678 0.000014686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003742 0.000004655 -0.000001480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009372 0.000007516 -0.000013069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002216 -0.000003734 -0.000007960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002451 -0.000002345 -0.000002613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004835 0.000004837 -0.000001255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001202 0.000002461 0.000002120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000279 -0.000002640 -0.000005779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001183 -0.000000160 0.000002589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001834 0.000005760 0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003496 -0.000002307 -0.000000966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002489 -0.000004044 0.000002882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000234 -0.000003119 -0.000000122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000007273 0.000011481 0.000009323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001047 0.000002100 0.000007072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003349 -0.000002482 0.000000513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000251 -0.000001008 0.000001226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003002 -0.000006863 0.000005021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002669 -0.000004449 0.000007103</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.88122232"
                        y3="0.55235111"
                        z3="1.97772867"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-4.52916701"
                        y3="0.26288966"
                        z3="0.21859366"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81230698"
                        y3="-0.60756527"
                        z3="-0.78262013"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.01327194"
                        y3="0.27700918"
                        z3="1.09345096"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.29735612"
                        y3="1.71315878"
                        z3="-0.69481251"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.56663185"
                        y3="0.64646433"
                        z3="1.51641975"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.96679781"
                        y3="-1.01744186"
                        z3="-0.59819592"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.39027857"
                        y3="-1.75040266"
                        z3="-2.41941486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.22478199"
                        y3="-0.68447233"
                        z3="-0.61986983"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.05158403"
                        y3="-1.07501928"
                        z3="-1.48074192"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.55150196"
                        y3="-1.36246446"
                        z3="0.58066639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.06497139"
                        y3="0.39342323"
                        z3="-0.99885158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.73872415"
                        y3="-0.0390751"
                        z3="0.55625716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.65197632"
                        y3="-1.00532178"
                        z3="1.3831221"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.17975826"
                        y3="0.78318081"
                        z3="-0.22577242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.45287602"
                        y3="0.07275289"
                        z3="0.9583476"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.6153605"
                        y3="-0.67609195"
                        z3="-0.65055233"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.39044776"
                        y3="-1.06970037"
                        z3="-1.36021105"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.69260457"
                        y3="0.40222787"
                        z3="1.53802754"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.99950393"
                        y3="1.84032165"
                        z3="-1.99987906"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.28130317"
                        y3="1.81401621"
                        z3="2.39182534"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09763709"
                        y3="-0.59284187"
                        z3="-2.4723933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97342809"
                        y3="-2.16676964"
                        z3="-1.62727744"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.83639822"
                        y3="0.93976164"
                        z3="-1.92058029"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.87735854"
                        y3="-1.54990743"
                        z3="2.30292554"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.81626823"
                        y3="1.61599026"
                        z3="-0.5354167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.51756081"
                        y3="-0.99173924"
                        z3="-1.18829506"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.94084922"
                        y3="0.00257177"
                        z3="2.5377689"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.30134916"
                        y3="0.05675951"
                        z3="1.22871784"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.69010409"
                        y3="1.50533055"
                        z3="1.6135411"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.0666535"
                        y3="2.07355283"
                        z3="-1.84049213"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.89852766"
                        y3="0.91481953"
                        z3="-2.59227934"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.49419543"
                        y3="2.67831159"
                        z3="-2.50152758"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.36525331"
                        y3="1.63237229"
                        z3="2.9772645"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.15990862"
                        y3="1.87573448"
                        z3="3.05007332"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.1801671"
                        y3="2.73498012"
                        z3="1.79135458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.01526099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036137</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H15Cl2O6P)]</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="2.52715"
                        y3="-2.76157"
                        z3="1.1404"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.88122"
                        y3="0.55235"
                        z3="1.97773"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-4.52917"
                        y3="0.26289"
                        z3="0.21859"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81231"
                        y3="-0.60757"
                        z3="-0.78262"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.01327"
                        y3="0.27701"
                        z3="1.09345"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.29736"
                        y3="1.71316"
                        z3="-0.69481"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.56663"
                        y3="0.64646"
                        z3="1.51642"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.9668"
                        y3="-1.01744"
                        z3="-0.5982"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.39028"
                        y3="-1.7504"
                        z3="-2.41942"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.22478"
                        y3="-0.68447"
                        z3="-0.61987"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.05158"
                        y3="-1.07502"
                        z3="-1.48074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5515"
                        y3="-1.36246"
                        z3="0.58067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.06497"
                        y3="0.39342"
                        z3="-0.99885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.73872"
                        y3="-0.03908"
                        z3="0.55626"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.65198"
                        y3="-1.00532"
                        z3="1.38312"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.17976"
                        y3="0.78318"
                        z3="-0.22577"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.45288"
                        y3="0.07275"
                        z3="0.95835"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.61536"
                        y3="-0.67609"
                        z3="-0.65055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.39045"
                        y3="-1.0697"
                        z3="-1.36021"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.69261"
                        y3="0.40223"
                        z3="1.53803"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.9995"
                        y3="1.84032"
                        z3="-1.99988"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.2813"
                        y3="1.81402"
                        z3="2.39183"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09764"
                        y3="-0.59284"
                        z3="-2.47239"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97343"
                        y3="-2.16677"
                        z3="-1.62728"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.8364"
                        y3="0.93976"
                        z3="-1.92058"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.87736"
                        y3="-1.54991"
                        z3="2.30293"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.81627"
                        y3="1.61599"
                        z3="-0.53542"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.51756"
                        y3="-0.99174"
                        z3="-1.1883"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.94085"
                        y3="0.00257"
                        z3="2.53777"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.30135"
                        y3="0.05676"
                        z3="1.22872"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6901"
                        y3="1.50533"
                        z3="1.61354"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.06665"
                        y3="2.07355"
                        z3="-1.84049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.89853"
                        y3="0.91482"
                        z3="-2.59228"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.4942"
                        y3="2.67831"
                        z3="-2.50153"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.36525"
                        y3="1.63237"
                        z3="2.97726"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.15991"
                        y3="1.87573"
                        z3="3.05007"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.18017"
                        y3="2.73498"
                        z3="1.79136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 Cl 2 O 6 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.01526099999984</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/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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-17083.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=000036137-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000036137</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 35 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000191 0.000046 0.115958 0.028319</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">-1.371203e-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">2168.7324912281</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="2.527149"
                                 y3="-2.761567"
                                 z3="1.140399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.881222"
                                 y3="0.552351"
                                 z3="1.977729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-4.529167"
                                 y3="0.26289"
                                 z3="0.218594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.812307"
                                 y3="-0.607565"
                                 z3="-0.78262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.013272"
                                 y3="0.277009"
                                 z3="1.093451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.297356"
                                 y3="1.713159"
                                 z3="-0.694813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.566632"
                                 y3="0.646464"
                                 z3="1.51642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.966798"
                                 y3="-1.017442"
                                 z3="-0.598196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.390279"
                                 y3="-1.750403"
                                 z3="-2.419415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.224782"
                                 y3="-0.684472"
                                 z3="-0.61987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.051584"
                                 y3="-1.075019"
                                 z3="-1.480742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.551502"
                                 y3="-1.362464"
                                 z3="0.580666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.064971"
                                 y3="0.393423"
                                 z3="-0.998852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.738724"
                                 y3="-0.039075"
                                 z3="0.556257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.651976"
                                 y3="-1.005322"
                                 z3="1.383122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.179758"
                                 y3="0.783181"
                                 z3="-0.225772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.452876"
                                 y3="0.072753"
                                 z3="0.958348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.61536"
                                 y3="-0.676092"
                                 z3="-0.650552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.390448"
                                 y3="-1.0697"
                                 z3="-1.360211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.692605"
                                 y3="0.402228"
                                 z3="1.538028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.999504"
                                 y3="1.840322"
                                 z3="-1.999879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.281303"
                                 y3="1.814016"
                                 z3="2.391825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.097637"
                                 y3="-0.592842"
                                 z3="-2.472393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.973428"
                                 y3="-2.16677"
                                 z3="-1.627277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.836398"
                                 y3="0.939762"
                                 z3="-1.92058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.877359"
                                 y3="-1.549907"
                                 z3="2.302926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.816268"
                                 y3="1.61599"
                                 z3="-0.535417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.517561"
                                 y3="-0.991739"
                                 z3="-1.188295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.940849"
                                 y3="0.002572"
                                 z3="2.537769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.301349"
                                 y3="0.05676"
                                 z3="1.228718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.690104"
                                 y3="1.505331"
                                 z3="1.613541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.066653"
                                 y3="2.073553"
                                 z3="-1.840492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.898528"
                                 y3="0.91482"
                                 z3="-2.592279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.494195"
                                 y3="2.678312"
                                 z3="-2.501528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.365253"
                                 y3="1.632372"
                                 z3="2.977264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.159909"
                                 y3="1.875734"
                                 z3="3.050073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.180167"
                                 y3="2.73498"
                                 z3="1.791355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.01526099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.535443 0.000000 7.732313 11.548823 0.000000 3.358334 6.767323 5.503768 0.000000 6.319131 9.937745 1.750289 4.351686 0.000000 8.364511 11.552080 1.729546 5.612675 2.628552 0.000000 8.790072 12.456754 1.705232 6.895581 2.614392 2.763775 0.000000 7.888214 12.226006 1.580480 5.796556 2.890249 2.813124 2.756807 0.000000 4.712336 8.804106 5.304982 2.330534 4.830188 5.498706 6.930397 4.979819 0.000000 2.810616 4.652613 7.856478 2.419181 6.540125 7.895366 9.144621 8.198373 4.176510 0.000000 3.152933 6.159120 6.927050 1.497229 5.840138 6.978586 8.365626 7.073888 2.701841 1.506659 0.000000 1.822111 4.087216 8.250460 3.151446 6.785800 8.525894 9.383592 8.606404 4.968764 1.416935 2.565498 0.000000 4.110384 4.100800 8.680923 3.410067 7.381924 8.471284 9.957831 9.150077 5.144244 1.418239 2.538162 2.416954 0.000000 5.094198 8.756360 2.826972 2.936585 1.418788 3.343964 4.005591 3.565168 3.688031 5.141615 4.425944 5.453297 6.023977 0.000000 2.767345 2.783782 9.341192 4.426252 7.777166 9.581153 10.352107 9.820722 6.359148 2.480283 3.868929 1.408023 2.823980 6.516010 0.000000 4.633357 2.793507 9.733005 4.617238 8.313982 9.534178 10.887554 10.311816 6.500495 2.476136 3.848809 2.811646 1.411494 7.010925 2.462892 0.000000 4.077547 1.819155 10.011222 5.002867 8.469689 10.024515 11.048536 10.591551 6.991112 2.833472 4.339969 2.411994 2.420690 7.203700 1.408588 1.407637 0.000000 4.971629 8.978243 3.182353 2.432222 2.429837 3.592156 4.696538 3.369184 2.404962 4.840247 3.780851 5.355695 5.790625 1.370181 6.597251 6.963013 7.287612 0.000000 4.198552 8.163950 4.625734 1.412020 3.835790 4.842622 6.165477 4.639653 1.259075 3.710309 2.445010 4.403599 4.703410 2.559860 5.740737 5.978906 6.389472 1.469337 0.000000 4.531503 7.588065 4.059499 2.944461 2.366183 4.438282 4.880190 4.984741 4.515150 4.602539 4.338871 4.695011 5.391694 1.500996 5.528991 6.143351 6.181547 2.608473 3.264607 0.000000 9.364253 12.594915 2.762450 6.422695 3.994716 1.487407 3.756500 3.183175 5.857838 8.713087 7.647651 9.488770 9.233649 4.549577 10.615717 10.386644 11.005801 4.427805 5.488242 5.756238 0.000000 9.136408 12.234798 2.773920 7.285138 3.031853 3.241243 1.486918 4.129927 7.731444 9.363025 8.781488 9.559747 10.043287 4.399218 10.374786 10.832739 10.968567 5.375485 6.805443 4.876296 4.400814 0.000000 4.235577 6.633079 7.203348 2.123116 6.292319 7.026618 8.728547 7.321143 2.744536 2.170413 1.103625 3.468027 2.648480 4.919049 4.643251 4.054654 4.844650 4.136711 2.766751 4.985889 7.517511 9.159822 0.000000 2.884514 6.669043 7.182912 2.119615 6.183979 7.432770 8.640001 7.109620 2.527440 2.185855 1.104310 2.830590 3.365124 4.803642 4.193576 4.576787 4.879291 4.006933 2.619694 4.871000 8.050925 9.199509 1.790781 0.000000 4.978309 4.961638 8.661230 3.582499 7.512763 8.261876 10.015786 9.114582 5.034940 2.168884 2.727336 3.411399 1.095589 6.178578 3.919562 2.168296 3.413639 5.826287 4.713616 5.723878 8.882030 10.123914 2.382575 3.634175 0.000000 2.888438 2.922449 9.803744 5.189725 8.189170 10.188691 10.701382 10.276549 7.077338 3.467380 4.746227 2.181562 3.916407 7.007569 1.092433 3.453847 2.184522 7.186236 6.434203 5.951504 11.294255 10.701509 5.607718 4.925427 5.011991 0.000000 5.726226 2.929395 10.460757 5.481326 9.077822 10.115347 11.606913 11.100154 7.307755 3.466274 4.723136 3.904612 2.185517 7.810819 3.450745 1.092976 2.178295 7.777917 6.812968 6.938142 10.916771 11.478852 4.739096 5.501713 2.509152 4.354382 0.000000 5.831313 10.037183 2.756808 3.376416 2.657408 3.275312 4.392724 2.519452 2.572267 5.778583 4.579252 6.332471 6.729360 2.134858 7.616734 7.957733 8.322805 1.096707 2.135472 3.564610 3.852178 5.322386 4.807086 4.662873 6.681297 8.196647 8.756666 0.000000 4.649744 7.861342 4.280463 3.804051 2.540926 4.964054 4.780755 5.204130 5.286750 5.272115 5.124870 5.086727 6.141554 2.136523 5.799030 6.760794 6.586290 3.328805 4.080068 1.104913 6.359265 4.705547 5.889706 5.526904 6.601310 6.026349 7.596461 4.166321 0.000000 3.592346 6.640885 4.939304 2.178965 3.324683 5.252782 5.904551 5.678459 4.129535 3.537395 3.418394 3.605227 4.386372 2.150183 4.481051 5.142189 5.158642 2.782535 2.906897 1.096798 6.457861 5.967141 4.164956 3.987059 4.816050 4.967411 5.996474 3.858440 1.805438 0.000000 5.364793 7.639750 4.269419 3.530320 2.678876 4.287652 4.952536 5.435649 5.191766 5.010957 4.873361 5.223246 5.538201 2.145377 5.907139 6.193533 6.341747 3.277319 3.945096 1.105687 5.633822 4.666918 5.372959 5.575090 5.770537 6.387987 6.852966 4.174355 1.781953 1.797060 0.000000 10.301336 13.584562 3.143596 7.458390 4.599862 2.138428 3.681774 3.508166 6.868698 9.768694 8.714855 10.496529 10.304417 5.379458 11.608625 11.434778 12.022323 5.365679 6.506152 6.564154 1.103906 4.312382 8.611887 9.092233 9.968065 12.250256 11.963127 4.734705 7.052092 7.351119 6.415645 0.000000 9.087870 12.640367 2.909029 6.181113 4.188747 2.144558 4.171305 2.777528 5.240000 8.510952 7.314303 9.308953 9.118946 4.561530 10.521544 10.353238 10.975773 4.132856 5.077312 5.917092 1.103489 5.079012 7.157775 7.592839 8.760750 11.207403 10.932940 3.357848 6.543150 6.509609 5.979001 1.808967 0.000000 9.599749 12.409011 3.637932 6.473839 4.569821 2.057786 4.628437 4.183853 6.038409 8.627373 7.614245 9.516356 8.985437 4.932227 10.597741 10.117112 10.849143 4.792268 5.673706 5.995887 1.099644 5.031049 7.358909 8.128301 8.529879 11.348420 10.549871 4.370462 6.721634 6.616987 5.725451 1.809786 1.811526 0.000000 8.377707 11.342342 3.084252 6.779467 2.685817 3.673593 2.132930 4.490800 7.507845 8.712966 8.269195 8.797030 9.402828 3.943813 9.529383 10.103851 10.144165 5.104113 6.474099 4.131948 5.021700 1.102216 8.741813 8.707132 9.577874 9.798342 10.770449 5.258498 3.817846 5.226580 3.922066 5.128370 5.640840 5.579227 0.000000 10.030772 13.151896 3.643880 8.334753 4.035544 4.185655 2.053089 4.806646 8.738009 10.396902 9.831777 10.530689 11.096811 5.425172 11.312651 11.853813 11.936617 6.392133 7.836636 5.860795 5.181680 1.099567 10.236140 10.216194 11.203106 11.580783 12.504080 6.281151 5.568642 6.955132 5.667415 4.895452 5.860936 5.851411 1.812544 0.000000 9.488861 12.258699 3.001434 7.328554 3.350243 2.829223 2.141692 4.453779 7.796940 9.388814 8.804597 9.720949 9.936837 4.589595 10.527466 10.733423 10.992859 5.505104 6.881088 5.064002 3.899552 1.104069 9.067545 9.321380 9.914621 10.944213 11.295468 5.464084 5.098530 6.126699 4.658790 3.796532 4.754845 4.347714 1.812790 1.811786 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H15Cl2O6P</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="2.767029"
                                 y3="-0.503283"
                                 z3="2.363579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.774333"
                                 y3="1.850426"
                                 z3="-0.643528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-4.627471"
                                 y3="0.232428"
                                 z3="0.226113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.69608"
                                 y3="-1.093477"
                                 z3="-0.213484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.065975"
                                 y3="0.99163"
                                 z3="0.447148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.621056"
                                 y3="0.159601"
                                 z3="-1.501887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.609422"
                                 y3="1.553986"
                                 z3="0.670042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.975634"
                                 y3="-1.110671"
                                 z3="0.982938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.482075"
                                 y3="-3.076269"
                                 z3="0.120995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.107671"
                                 y3="-1.00154"
                                 z3="-0.381465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.928612"
                                 y3="-1.937273"
                                 z3="-0.316294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.589188"
                                 y3="-0.298284"
                                 z3="0.75047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.795239"
                                 y3="-0.798503"
                                 z3="-1.605159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.804188"
                                 y3="0.362549"
                                 z3="0.28869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.695831"
                                 y3="0.57049"
                                 z3="0.694766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.910442"
                                 y3="0.060925"
                                 z3="-1.70526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.34128"
                                 y3="0.734062"
                                 z3="-0.546507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.694207"
                                 y3="-1.001808"
                                 z3="0.226774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.484892"
                                 y3="-1.818845"
                                 z3="0.056602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.748442"
                                 y3="1.428997"
                                 z3="0.255907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.420954"
                                 y3="-0.906414"
                                 z3="-2.162308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.39574"
                                 y3="2.89259"
                                 z3="0.058975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.85273"
                                 y3="-2.558309"
                                 z3="-1.225438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.962008"
                                 y3="-2.606694"
                                 z3="0.561351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.44477"
                                 y3="-1.325717"
                                 z3="-2.499325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.042811"
                                 y3="1.09692"
                                 z3="1.58689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.427985"
                                 y3="0.203248"
                                 z3="-2.657357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.590682"
                                 y3="-1.621168"
                                 z3="0.351248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.881613"
                                 y3="2.098995"
                                 z3="1.124354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.254055"
                                 y3="0.984338"
                                 z3="0.271475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.862984"
                                 y3="2.04278"
                                 z3="-0.656614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.493887"
                                 y3="-0.647296"
                                 z3="-2.145548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.259002"
                                 y3="-1.880914"
                                 z3="-1.670568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.047256"
                                 y3="-0.927521"
                                 z3="-3.196291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.427165"
                                 y3="3.306108"
                                 z3="0.384163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.228467"
                                 y3="3.498471"
                                 z3="0.44436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.438748"
                                 y3="2.828827"
                                 z3="-1.042411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.01526099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4355689 0.0739990 0.0713857</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= 15225 NPrTT= 75195 LenC2= 11682 LenP2D= 34818.</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= 274 RedAO= T EigKep= 6.77D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 253 253 253 254 254 MxSgAt= 37 MxSgA2= 37.</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">-2214.99185735288</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.88606055330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.105796799582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2214.80248194758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.916421394285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.56680981315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.235672134431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.42856242845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.861752615303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.47428486181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045722433359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.61401215690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139727295085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.62288990573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008877748832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63331928112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010429375393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63390528982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000586008700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63394926111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043971288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63395940844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010147332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409786167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138453229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409806512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409807493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409854482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409857342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409857807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409857817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409857822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2215.63409857821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-2215.63409858</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.207547130987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.567255709441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.975341988647e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720368086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      248136 IEndB=      248136 NGot=  4160749568 MDV=  3450779783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3450779783 LenY=  3450704266</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=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 4160748920 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=720131176.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.08D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.57D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 8.62D-01 8.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.40D-04 2.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.68D-08 2.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.31D-11 3.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.98D-15 4.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 114 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 212.19 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">268.095 23.347 196.293 -19.527 6.230 172.171</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">380.081 65.712 418.188 -52.448 4.076 334.210</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">PT2427S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 06:00:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-100.72065 -100.72000 -76.53931 -18.82798 -18.81490 -18.81489 -18.80735 -18.77139 -18.75657 -10.03087 -10.00598 -9.99209 -9.99149 -9.97073 -9.96617 -9.96582 -9.95141 -9.94613 -9.94308 -9.94117 -9.92033 -9.90462 -9.19959 -9.19898 -7.02543 -7.02486 -7.01172 -7.01108 -7.01099 -7.01055 -6.50808 -4.72470 -4.72422 -4.72380 -1.01157 -1.00456 -0.96665 -0.95197 -0.92637 -0.90478 -0.84236 -0.80688 -0.77145 -0.74520 -0.72021 -0.69855 -0.68006 -0.66540 -0.65026 -0.63854 -0.59084 -0.58356 -0.55676 -0.53783 -0.50988 -0.49113 -0.48241 -0.48112 -0.46774 -0.44421 -0.43453 -0.42917 -0.42235 -0.41885 -0.41644 -0.41117 -0.40938 -0.40767 -0.40102 -0.39447 -0.38778 -0.38064 -0.37280 -0.36123 -0.35747 -0.35183 -0.34391 -0.34210 -0.33830 -0.32774 -0.32273 -0.31235 -0.30758 -0.29470 -0.28717 -0.28229 -0.28071 -0.27095 -0.26430 -0.26123 -0.25805 -0.25018 -0.24093 -0.23072 -0.22513</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.08782 -0.07932 -0.07498 -0.07137 -0.04844 -0.01018 -0.00842 -0.00102 0.02875 0.03194 0.04134 0.06279 0.08209 0.08640 0.09339 0.09701 0.09915 0.10254 0.11379 0.11751 0.12835 0.13434 0.14155 0.14365 0.14834 0.15379 0.15773 0.16124 0.16270 0.16831 0.17236 0.17875 0.18820 0.19887 0.20692 0.21748 0.22617 0.22840 0.23282 0.23634 0.24563 0.24985 0.25743 0.26955 0.27058 0.27656 0.28476 0.28971 0.30082 0.30717 0.31442 0.31716 0.32444 0.33200 0.33549 0.33611 0.34461 0.34890 0.36516 0.36786 0.37283 0.37925 0.38741 0.38809 0.40354 0.40642 0.41020 0.41523 0.43890 0.44696 0.45229 0.47575 0.47989 0.49256 0.49805 0.50598 0.50915 0.52411 0.53701 0.54441 0.57327 0.58090 0.59526 0.60226 0.61465 0.62609 0.63024 0.65228 0.65826 0.67372 0.67901 0.68953 0.69145 0.70560 0.72238 0.73247 0.74802 0.75749 0.76563 0.78413 0.78849 0.80519 0.81416 0.83418 0.85105 0.85798 0.86203 0.87553 0.89106 0.89490 0.89853 0.90191 0.92356 0.93665 0.95498 0.96082 0.97113 0.98871 1.00150 1.01243 1.02437 1.03955 1.06084 1.06822 1.07769 1.08508 1.09389 1.11420 1.12465 1.13598 1.13877 1.15642 1.19391 1.22522 1.24493 1.29477 1.33151 1.35817 1.40378 1.47050 1.55884 1.57121 1.67386 1.75373 1.78329 4.60916 4.64960 4.72687 5.85676 5.87151 5.88699 5.89264 5.89853 5.92435 6.19800 8.76563 8.85601 22.25661 22.30755 22.47037 22.47829 22.48780 22.52479 22.54249 22.57568 22.62478 22.63722 22.65210 22.69445 22.75164 41.41511 41.44830 41.47038 41.50908 41.54303 41.56486 166.55213 217.66093 217.76847</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl P O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.031027 -0.037362 1.406419 -0.294221 -0.548881 -0.507482 -0.495097 -0.582900 -0.260076 0.589057 -0.406726 -0.294120 -0.390361 0.457563 -0.206920 -0.222188 -0.094886 -0.460198 0.277725 -0.772035 -0.483793 -0.479137 0.236214 0.258743 0.247306 0.284141 0.263122 0.285126 0.243439 0.298410 0.242724 0.236243 0.257100 0.246015 0.252162 0.245824 0.240077</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl P O O O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.031027 -0.037362 1.406419 -0.294221 -0.548881 -0.507482 -0.495097 -0.582900 -0.260076 0.589057 0.088231 -0.294120 -0.143055 0.457563 0.077221 0.040934 -0.094886 -0.175072 0.277725 0.012538 0.255565 0.258926</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.27526301e-02 1.45773170e+00 -1.89159257e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68094992e+02 2.33472054e+01 1.96292706e+02 -1.95274001e+01 6.23044110e+00 1.72171006e+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">-12.4078 -3.2260 -0.0009 0.0006 0.0024 2.5776 9.5090 12.0309 18.4023</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-8.9286 11.8560 18.1012 20.4804 27.2272 48.7853 63.8835 70.5626 79.8390 86.5523 93.1170 107.5475 117.5351 126.8901 148.5735 164.8330 174.4491 177.0513 193.0359 212.3821 219.3478 231.0322 264.6038 284.4034 298.8377 313.1411 344.8073 366.0889 375.1833 401.9348 409.0556 434.0455 453.2320 471.7181 494.9701 507.7771 556.9207 591.6513 632.3806 666.9656 672.9554 688.5697 699.0256 711.9923 719.5373 807.7529 819.0368 866.7159 867.1059 874.6021 894.9374 938.2039 951.6909 959.6853 964.8829 966.1110 1007.7293 1032.7262 1052.0403 1067.1702 1084.9485 1113.3759 1113.9514 1129.5426 1132.6551 1143.5175 1154.6544 1193.8504 1220.8519 1237.7867 1265.8923 1347.4450 1361.1153 1373.9028 1379.7265 1396.1215 1424.4437 1428.5607 1445.7933 1457.8278 1458.2900 1462.0305 1464.3762 1467.8595 1471.4662 1473.5326 1571.3091 1591.2155 1596.5149 1655.2437 2994.3907 2994.8000 2998.7243 3019.9756 3072.4161 3082.9444 3100.5268 3108.3856 3135.2489 3137.4769 3140.1476 3143.0289 3154.6520 3179.8743 3184.8591</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.9488 5.2686 11.2893 8.5300 6.7032 3.6186 2.8385 1.9799 2.2495 2.3059 4.7104 1.9137 1.8129 1.2846 4.3474 6.0531 6.9976 6.7077 8.1904 7.7945 7.1027 7.1135 3.2102 4.2169 7.8512 4.4045 7.3155 8.3119 7.8361 7.1437 4.9159 3.5208 5.2732 5.7506 7.5075 2.9355 4.5638 7.8639 6.8215 6.7365 6.0221 6.1486 10.7582 4.6444 6.4826 3.1956 1.9485 3.9039 1.4311 1.5100 4.7825 5.8980 1.6376 7.8857 6.5880 1.8372 1.9192 3.5639 1.5063 14.4915 2.7792 1.2366 1.2366 1.2789 1.3116 1.3485 3.0303 1.0942 2.3409 3.9085 1.3138 1.6595 1.5084 4.2008 3.2946 1.3012 1.1225 1.1200 1.0762 1.0506 1.0512 2.0633 1.0640 1.2564 1.0532 1.0538 7.9419 9.1231 7.5367 7.0716 1.0386 1.0295 1.0288 1.0576 1.0968 1.1071 1.1059 1.1053 1.0903 1.1044 1.1052 1.0903 1.0971 1.0956 1.0938</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0002 0.0004 0.0022 0.0021 0.0029 0.0051 0.0068 0.0058 0.0084 0.0102 0.0241 0.0130 0.0148 0.0122 0.0565 0.0969 0.1255 0.1239 0.1798 0.2071 0.2013 0.2237 0.1324 0.2010 0.4131 0.2545 0.5124 0.6563 0.6499 0.6800 0.4846 0.3908 0.6382 0.7539 1.0837 0.4459 0.8340 1.6219 1.6073 1.7656 1.6068 1.7176 3.0972 1.3872 1.9775 1.2285 0.7701 1.7278 0.6339 0.6805 2.2568 3.0588 0.8739 4.2790 3.6137 1.0103 1.1483 2.2395 0.9823 9.7237 1.9275 0.9032 0.9041 0.9614 0.9914 1.0389 2.3803 0.9188 2.0557 3.5281 1.2404 1.7752 1.6465 4.6719 3.6952 1.4943 1.3419 1.3467 1.3254 1.3156 1.3172 2.5985 1.3443 1.5949 1.3436 1.3482 11.5531 13.6097 11.3182 11.4154 5.4866 5.4399 5.4509 5.6828 6.0999 6.1994 6.2636 6.2920 6.3143 6.4051 6.4206 6.3457 6.4327 6.5272 6.5368</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.4479 0.5962 0.4108 1.6747 0.7254 1.2679 2.7912 2.3674 1.8180 1.2291 2.0869 0.1506 0.3750 0.4490 1.7968 0.2221 4.0012 6.0049 0.4783 1.2256 13.5159 2.0304 2.5266 22.2124 17.0934 18.4746 10.1678 4.2398 16.2069 8.5119 12.7792 10.4695 30.7877 17.6244 26.9248 1.6448 12.1035 39.8567 7.3984 144.2599 10.9839 65.1395 124.3623 44.4321 46.6888 67.6263 30.6325 22.6012 14.4626 47.4780 212.8064 587.5599 56.2506 131.5596 142.3622 6.3166 13.6487 29.0431 3.3162 127.2565 33.4024 0.9181 0.3927 1.6362 3.7918 1.3441 225.2474 3.0673 20.4520 489.6283 1.0897 7.0806 19.4066 1.5508 11.9710 39.9810 4.4487 4.4808 16.9633 11.9906 12.3034 74.7403 16.9027 18.4451 19.3822 9.5104 28.0346 100.4063 85.2913 495.1830 12.8911 45.6361 35.7305 18.4869 7.0265 8.8608 22.8422 22.8612 3.6429 9.2448 13.6509 5.7850 0.9990 1.2358 1.3082</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 17 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.73" size="3">-0.000015589 0.000054836 0.000080413</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.881222"
                        y3="0.552351"
                        z3="1.977729"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-4.529167"
                        y3="0.26289"
                        z3="0.218594"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.812307"
                        y3="-0.607565"
                        z3="-0.78262"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.013272"
                        y3="0.277009"
                        z3="1.093451"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.297356"
                        y3="1.713159"
                        z3="-0.694813"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.566632"
                        y3="0.646464"
                        z3="1.51642"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.966798"
                        y3="-1.017442"
                        z3="-0.598196"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.390279"
                        y3="-1.750403"
                        z3="-2.419415"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.224782"
                        y3="-0.684472"
                        z3="-0.61987"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.051584"
                        y3="-1.075019"
                        z3="-1.480742"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.551502"
                        y3="-1.362464"
                        z3="0.580666"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.064971"
                        y3="0.393423"
                        z3="-0.998852"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.738724"
                        y3="-0.039075"
                        z3="0.556257"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.651976"
                        y3="-1.005322"
                        z3="1.383122"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.179758"
                        y3="0.783181"
                        z3="-0.225772"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.452876"
                        y3="0.072753"
                        z3="0.958348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.61536"
                        y3="-0.676092"
                        z3="-0.650552"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.390448"
                        y3="-1.0697"
                        z3="-1.360211"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.692605"
                        y3="0.402228"
                        z3="1.538028"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.999504"
                        y3="1.840322"
                        z3="-1.999879"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.281303"
                        y3="1.814016"
                        z3="2.391825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.097637"
                        y3="-0.592842"
                        z3="-2.472393"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.973428"
                        y3="-2.16677"
                        z3="-1.627277"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.836398"
                        y3="0.939762"
                        z3="-1.92058"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.877359"
                        y3="-1.549907"
                        z3="2.302926"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.816268"
                        y3="1.61599"
                        z3="-0.535417"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.517561"
                        y3="-0.991739"
                        z3="-1.188295"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.940849"
                        y3="0.002572"
                        z3="2.537769"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.301349"
                        y3="0.05676"
                        z3="1.228718"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.690104"
                        y3="1.505331"
                        z3="1.613541"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.066653"
                        y3="2.073553"
                        z3="-1.840492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.898528"
                        y3="0.91482"
                        z3="-2.592279"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.494195"
                        y3="2.678312"
                        z3="-2.501528"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.365253"
                        y3="1.632372"
                        z3="2.977264"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.159909"
                        y3="1.875734"
                        z3="3.050073"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.180167"
                        y3="2.73498"
                        z3="1.791355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.01526099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15Cl2O6P/c1-9(21-22(17,18-2)19-3)6-13(16)20-8-10-4-5-11(14)7-12(10)15/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,13,16,18,15,11,14,10,17,12,19,2,1,9,8,6,7,4,5,3/E:(2,3)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,22.4/rA:37ClClP4OOOOO1O1C3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;;;s4s10;s1s10;s10;s5;s12;s13;s2s15s16;s14;s4s9s18;s14;s6;s7;s11;s11;s13;s15;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
