<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="S"
                        id="a1"
                        x3="0.33437"
                        y3="2.32864"
                        z3="1.16621"/>
                  <atom elementType="P"
                        id="a2"
                        x3="0.38755"
                        y3="0.86892"
                        z3="-0.28843"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.44701"
                        y3="-0.37286"
                        z3="0.4371"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.9211"
                        y3="0.3241"
                        z3="0.03596"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.05409"
                        y3="1.24367"
                        z3="-1.67632"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.55137"
                        y3="-0.8943"
                        z3="2.38876"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.71415"
                        y3="-2.30372"
                        z3="1.13071"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.45968"
                        y3="3.94889"
                        z3="0.2076"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76047"
                        y3="4.11626"
                        z3="-0.66355"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.57365"
                        y3="4.9750"
                        z3="1.31468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.76048"
                        y3="-0.60695"
                        z3="0.02032"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.37238"
                        y3="-0.71915"
                        z3="-0.78567"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.71682"
                        y3="-0.86991"
                        z3="1.02814"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76149"
                        y3="-1.93741"
                        z3="-0.18782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.11436"
                        y3="-0.7006"
                        z3="-1.33321"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54844"
                        y3="-0.51359"
                        z3="-2.16279"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0387"
                        y3="-1.19526"
                        z3="0.6572"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.30721"
                        y3="-2.95832"
                        z3="-0.99774"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4259"
                        y3="-1.02227"
                        z3="-1.68147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.08749"
                        y3="-1.53105"
                        z3="-2.94718"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.38395"
                        y3="-1.26603"
                        z3="-0.68851"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.46255"
                        y3="-2.75022"
                        z3="-2.36329"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.27736"
                        y3="-0.50067"
                        z3="2.95279"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.15305"
                        y3="-1.38276"
                        z3="2.09855"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.39401"
                        y3="3.91221"
                        z3="-0.4010"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.80224"
                        y3="5.12686"
                        z3="-1.09514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.77101"
                        y3="3.41814"
                        z3="-1.5215"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7033"
                        y3="3.96821"
                        z3="-0.11966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.68967"
                        y3="5.98595"
                        z3="0.8954"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.44339"
                        y3="4.80232"
                        z3="1.9649"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.31594"
                        y3="5.00655"
                        z3="1.96039"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.37721"
                        y3="-0.51385"
                        z3="-2.12191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.25702"
                        y3="0.43607"
                        z3="-2.62032"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.76698"
                        y3="-1.39087"
                        z3="1.44337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.59802"
                        y3="-3.89661"
                        z3="-0.52694"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.70235"
                        y3="-1.08681"
                        z3="-2.73235"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.21844"
                        y3="-1.37759"
                        z3="-4.01647"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.40654"
                        y3="-1.51615"
                        z3="-0.97065"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.88125"
                        y3="-3.54157"
                        z3="-2.98526"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.41035"
                        y3="-0.7697"
                        z3="4.00754"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.45112"
                        y3="-1.06968"
                        z3="2.49537"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.14208"
                        y3="0.57763"
                        z3="2.8297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.05892"
                        y3="-1.34177"
                        z3="1.97151"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.4266"
                        y3="-1.86426"
                        z3="3.04481"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.61111"
                        y3="-0.39117"
                        z3="2.00686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 O 5 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">347.21766099999974</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/C17H21O5PS/c1-13(2)24-23(18,21-16-11-7-5-9-14(16)19-3)22-17-12-8-6-10-15(17)20-4/h5-13H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,15,16,8,13,14,11,12,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,23.4/rA:45SP4OOO1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s8;s3;s4;s6s11;s7s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-14692.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=000179937.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000179937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 8 3 4 5 11 12 13 23 14 24 9 10 25 26 27 28 29 30 31 13 15 14 16 17 18 19 32 20 33 21 34 22 35 21 36 22 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">2.0614 1.8868 1.6628 1.6595 1.4758 1.3978 1.4025 1.3709 1.4478 1.3693 1.449 1.5085 1.5138 1.1157 1.0997 1.1062 1.0985 1.1006 1.0996 1.0997 1.414 1.4022 1.4117 1.4035 1.411 1.4128 1.3946 1.0956 1.3932 1.0937 1.3911 1.0894 1.39 1.0893 1.4012 1.0885 1.4028 1.0882 1.0899 1.0901 1.0966 1.1026 1.0937 1.1022 1.0964 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">2 1 1 1 3 3 4 2 2 13 14 1 1 1 9 9 10 8 8 8 26 26 27 8 8 8 29 29 30 3 3 13 4 4 14 6 6 11 7 7 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 6 6 6 40 40 41 7 7 7 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 2 2 2 2 2 3 4 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 3 4 5 4 5 5 11 12 23 24 9 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 15 15 14 16 16 11 17 17 12 18 18 19 32 32 20 33 33 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">104.3507 102.0037 96.7991 118.5534 97.6629 119.1157 118.4258 117.8142 115.2803 119.2112 119.1122 109.5703 102.4469 107.7306 114.0805 111.469 110.9883 111.0587 112.6801 113.1626 105.9757 106.5935 106.9054 110.6082 112.6789 112.8283 106.6273 106.4165 107.2862 117.0115 122.4245 120.3251 118.8488 120.413 120.4881 128.9833 111.7103 119.2831 128.9849 111.8425 119.1617 119.5922 120.9122 119.4922 119.604 120.282 120.112 119.9057 118.5546 121.539 119.878 118.5408 121.5812 120.4103 119.5774 120.012 120.2506 119.7897 119.9596 120.4643 119.6671 119.8683 120.6056 119.6526 119.7418 101.6121 110.9459 109.4538 111.3034 111.4145 111.68 109.3308 101.5794 110.9325 111.3143 111.8101 111.4205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 23 23 13 13 13 24 24 14 14 14 1 1 1 10 10 10 25 25 25 1 1 1 9 9 9 25 25 25 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 6 6 11 11 7 7 12 12 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">2 2 2 8 8 8 3 3 3 4 4 4 11 11 12 12 13 13 23 23 23 14 14 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 4 5 9 10 25 11 11 11 12 12 12 13 15 14 16 11 17 40 41 42 12 18 43 44 45 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 17 6 17 19 32 19 32 7 18 7 18 20 33 20 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-153.0611 107.5787 -20.058 64.6322 -173.9063 -56.7988 103.8918 -157.4388 -28.7774 -179.4477 77.4096 -51.7213 -137.1179 48.4862 -121.5793 64.1381 5.7575 -176.0393 -171.7597 -53.3483 70.3428 2.5937 -178.6353 72.5174 -169.7673 -51.244 169.9067 -71.3719 50.0667 55.7376 174.459 -64.1024 -70.9416 47.7798 169.2184 178.1039 58.8643 -62.8253 -63.5779 177.1824 55.4928 63.3508 -55.8888 -177.5784 2.021 -176.065 176.5411 -1.5449 175.8245 -4.8459 1.6093 -179.0611 3.2049 -175.4888 177.483 -1.2106 175.4393 -5.0653 1.251 -179.2536 -177.8098 1.894 0.5889 -179.7073 -178.4652 1.4862 0.4408 -179.6078 -0.7179 179.4949 179.9429 0.1556 -0.518 179.5469 179.9857 0.0506 0.2942 -179.9047 -179.4005 0.4006 0.2827 -179.817 -179.6671 0.2332 -0.235 179.9643 179.5512 -0.2495 -0.2482 179.8516 179.6868 -0.2134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">225</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18915 NPrTT= 94093 LenC2= 16403 LenP2D= 48856.</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= 298 RedAO= T EigKep= 6.14D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 35 out of a maximum of 225</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="129">0.00028 0.00190 0.00328 0.00398 0.00494 0.00626 0.00770 0.01074 0.01320 0.01509 0.01807 0.01921 0.01952 0.01990 0.02057 0.02065 0.02072 0.02082 0.02098 0.02106 0.02119 0.02121 0.02127 0.02133 0.02153 0.02158 0.02211 0.02576 0.03705 0.04169 0.04903 0.05103 0.05543 0.05604 0.05888 0.05896 0.08069 0.10044 0.10084 0.10689 0.10801 0.11388 0.13362 0.13802 0.15427 0.15817 0.15846 0.15954 0.15984 0.15999 0.15999 0.16000 0.16001 0.16002 0.16007 0.16007 0.16015 0.16038 0.16069 0.16119 0.16146 0.16313 0.16526 0.16674 0.17282 0.17480 0.18352 0.19544 0.20524 0.21499 0.21982 0.22041 0.22530 0.22796 0.23908 0.24416 0.24529 0.24973 0.25089 0.25204 0.26759 0.29088 0.30756 0.31157 0.32055 0.32339 0.33141 0.33473 0.33601 0.33641 0.33715 0.33729 0.33772 0.33907 0.34071 0.34092 0.34214 0.34236 0.34408 0.34530 0.34801 0.34835 0.34891 0.34894 0.34987 0.35038 0.37691 0.38613 0.39115 0.39332 0.39976 0.40490 0.41378 0.41469 0.43240 0.44077 0.44782 0.44902 0.45429 0.45741 0.45980 0.46363 0.46819 0.47815 0.49256 0.52338 0.59325 0.69051 0.75924</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.35122646D-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">0.00118566 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">4.28227 3.67205 3.35660 3.30276 3.00831 2.68971 2.71071 2.64290 2.78975 2.63424 2.78512 2.89928 2.90767 2.08539 2.09236 2.08598 2.08632 2.09016 2.08526 2.08832 2.69491 2.67241 2.69284 2.67313 2.68107 2.68634 2.66223 2.06815 2.66145 2.06945 2.66074 2.06808 2.65724 2.06802 2.67647 2.06808 2.67677 2.06797 2.06955 2.06943 2.08161 2.08728 2.08432 2.08366 2.08087 2.08355 1.68748 1.90128 1.69112 2.03525 1.69309 2.00693 2.08536 2.12741 2.10086 2.10628 2.13229 1.94087 1.83518 1.82121 1.98401 1.93620 1.93710 1.90468 1.95497 1.94510 1.87375 1.89091 1.89206 1.89870 1.95293 1.94391 1.88791 1.88081 1.89742 2.08848 2.09027 2.10392 2.09439 2.07758 2.10987 2.21030 2.00642 2.06585 2.24054 1.98741 2.05521 2.10061 2.07079 2.11164 2.10228 2.06962 2.11129 2.11162 2.04908 2.12247 2.11855 2.04402 2.12060 2.08619 2.09222 2.10476 2.08181 2.09402 2.10734 2.09796 2.08620 2.09898 2.09860 2.08470 2.09988 1.82193 1.93770 1.93712 1.92472 1.92486 1.91593 1.93618 1.81460 1.94200 1.92653 1.91414 1.92874 -1.84134 2.69881 0.46556 1.23909 -2.88945 -0.84936 1.83730 -2.70423 -0.48448 3.06493 1.14276 -1.02052 -2.04526 1.13052 -2.12881 1.06808 -0.53186 2.64803 -2.77697 -0.70334 1.43271 -0.04484 3.08820 1.14634 -3.06605 -0.98977 3.06701 -1.14378 0.97941 0.99994 3.07234 -1.08765 -1.19755 0.87485 2.99804 3.09599 1.01117 -1.11664 -1.06034 3.13802 1.01021 1.13667 -0.94816 -3.07596 0.05564 -3.12542 -3.12042 -0.01829 3.12475 -0.03499 0.01766 3.14110 0.04466 -3.08810 3.12991 -0.00284 3.09581 -0.04495 0.01002 -3.13074 3.11024 -0.03484 0.00358 -3.14151 -3.14020 0.00582 -0.00618 3.13984 -0.00197 3.13519 -3.12498 0.01218 -0.00809 3.14047 3.13265 -0.00198 0.01190 -3.13956 -3.12605 0.00567 0.00811 -3.13688 -3.13810 0.00009 -0.01272 3.13882 3.13333 0.00168 -0.00086 -3.13903 3.13371 -0.00446</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="215">4.28219 3.67231 3.35664 3.30265 3.00834 2.68963 2.71065 2.64291 2.78970 2.63428 2.78510 2.89931 2.90760 2.08539 2.09237 2.08597 2.08631 2.09017 2.08526 2.08832 2.69492 2.67241 2.69286 2.67314 2.68105 2.68633 2.66223 2.06816 2.66145 2.06946 2.66076 2.06808 2.65724 2.06802 2.67647 2.06808 2.67677 2.06797 2.06955 2.06942 2.08162 2.08729 2.08434 2.08369 2.08087 2.08354 1.68741 1.90141 1.69135 2.03504 1.69313 2.00691 2.08527 2.12739 2.10108 2.10622 2.13236 1.94077 1.83521 1.82110 1.98407 1.93622 1.93719 1.90468 1.95490 1.94511 1.87379 1.89089 1.89209 1.89869 1.95297 1.94390 1.88786 1.88083 1.89742 2.08854 2.09025 2.10389 2.09436 2.07762 2.10985 2.21019 2.00650 2.06589 2.24060 1.98735 2.05520 2.10063 2.07076 2.11165 2.10229 2.06961 2.11129 2.11162 2.04908 2.12248 2.11857 2.04400 2.12060 2.08619 2.09221 2.10477 2.08181 2.09401 2.10734 2.09796 2.08620 2.09899 2.09859 2.08470 2.09989 1.82200 1.93773 1.93711 1.92469 1.92482 1.91591 1.93621 1.81458 1.94200 1.92649 1.91416 1.92874 -1.84184 2.69816 0.46497 1.23932 -2.88918 -0.84904 1.83693 -2.70432 -0.48467 3.06425 1.14190 -1.02133 -2.04490 1.13086 -2.12981 1.06729 -0.53186 2.64799 -2.77678 -0.70313 1.43291 -0.04206 3.09057 1.14473 -3.06771 -0.99143 3.06652 -1.14425 0.97894 0.99945 3.07186 -1.08813 -1.19823 0.87418 2.99738 3.09524 1.01045 -1.11738 -1.06116 3.13724 1.00940 1.13600 -0.94878 -3.07662 0.05558 -3.12542 -3.12045 -0.01826 3.12475 -0.03501 0.01763 3.14106 0.04460 -3.08772 3.12964 -0.00268 3.09552 -0.04513 0.00995 -3.13071 3.11029 -0.03478 0.00358 -3.14149 -3.13995 0.00611 -0.00630 3.13976 -0.00198 3.13519 -3.12497 0.01219 -0.00815 3.14051 3.13248 -0.00205 0.01187 -3.13957 -3.12610 0.00565 0.00810 -3.13684 -3.13816 0.00009 -0.01269 3.13882 3.13337 0.00169 -0.00075 -3.13897 3.13372 -0.00450</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">0.000040 0.000008 0.005848 0.001186</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">-4.634550e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 2 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 8 3 4 5 11 12 13 23 14 24 9 10 25 26 27 28 29 30 31 13 15 14 16 17 18 19 32 20 33 21 34 22 35 21 36 22 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">2.2661 1.9432 1.7762 1.7477 1.5919 1.4233 1.4344 1.3986 1.4763 1.394 1.4738 1.5342 1.5387 1.1035 1.1072 1.1039 1.104 1.1061 1.1035 1.1051 1.4261 1.4142 1.425 1.4146 1.4188 1.4215 1.4088 1.0944 1.4084 1.0951 1.408 1.0944 1.4062 1.0943 1.4163 1.0944 1.4165 1.0943 1.0952 1.0951 1.1015 1.1045 1.103 1.1026 1.1011 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">2 1 1 1 3 3 4 2 2 13 14 1 1 1 9 9 10 8 8 8 26 26 27 8 8 8 29 29 30 3 3 13 4 4 14 6 6 11 7 7 12 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 6 6 6 40 40 41 7 7 7 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 2 2 2 2 2 3 4 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 3 4 5 4 5 5 11 12 23 24 9 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 15 15 14 16 16 11 17 17 12 18 18 19 32 32 20 33 33 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">96.6854 108.9355 96.8942 116.6112 97.0069 114.9888 119.4823 121.8917 120.3705 120.6811 122.1715 111.2039 105.1481 104.3478 113.6752 110.9359 110.9877 109.1302 112.0115 111.4462 107.3577 108.341 108.4068 108.7877 111.8945 111.3778 108.169 107.7623 108.7139 119.6609 119.7638 120.546 119.9997 119.0364 120.8866 126.6411 114.9595 118.3647 128.3735 113.8701 117.7547 120.356 118.6474 120.9882 120.4516 118.5806 120.9679 120.9871 117.4039 121.6087 121.3842 117.1136 121.5017 119.53 119.8756 120.5938 119.2787 119.9786 120.7415 120.2044 119.5307 120.2625 120.2408 119.4447 120.3142 104.3888 111.0218 110.9891 110.2782 110.2862 109.7747 110.9348 103.9688 111.2682 110.3822 109.6719 110.5088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 23 23 13 13 13 24 24 14 14 14 1 1 1 10 10 10 25 25 25 1 1 1 9 9 9 25 25 25 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 6 6 11 11 7 7 12 12 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">2 2 2 8 8 8 3 3 3 4 4 4 11 11 12 12 13 13 23 23 23 14 14 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 4 5 9 10 25 11 11 11 12 12 12 13 15 14 16 11 17 40 41 42 12 18 43 44 45 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 17 6 17 19 32 19 32 7 18 7 18 20 33 20 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-105.5012 154.6303 26.6744 70.9945 -165.5532 -48.6649 105.2697 -154.9411 -27.7588 175.6075 65.4753 -58.4713 -117.1849 64.7742 -121.972 61.1964 -30.4732 151.7212 -159.1086 -40.2987 82.0885 -2.5693 176.9407 65.6804 -175.672 -56.7094 175.7267 -65.5338 56.1161 57.2926 176.0321 -62.318 -68.6143 50.1252 171.7751 177.3873 57.9355 -63.9788 -60.753 179.7952 57.8809 65.1265 -54.3253 -176.2396 3.1877 -179.0733 -178.787 -1.048 179.0352 -2.0049 1.0119 179.9718 2.5587 -176.935 179.3308 -0.1629 177.3769 -2.5754 0.5742 -179.378 178.2039 -1.9959 0.2048 -179.995 -179.9202 0.3335 -0.3543 179.8994 -0.1131 179.6332 -179.0483 0.698 -0.4636 179.9356 179.4875 -0.1132 0.6821 -179.8837 -179.1096 0.3247 0.4648 -179.7297 -179.8 0.0054 -0.729 179.8409 179.5266 0.0965 -0.0492 -179.8529 179.5484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.334367"
                                 y3="2.328638"
                                 z3="1.166209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.387554"
                                 y3="0.86892"
                                 z3="-0.288425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.447007"
                                 y3="-0.372862"
                                 z3="0.437099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.921104"
                                 y3="0.324098"
                                 z3="0.035956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.054087"
                                 y3="1.243669"
                                 z3="-1.676317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.551366"
                                 y3="-0.894301"
                                 z3="2.388758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.714147"
                                 y3="-2.303724"
                                 z3="1.130708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.459675"
                                 y3="3.948886"
                                 z3="0.207604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.760472"
                                 y3="4.116259"
                                 z3="-0.663546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.573645"
                                 y3="4.974999"
                                 z3="1.314679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.760484"
                                 y3="-0.60695"
                                 z3="0.020319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.372385"
                                 y3="-0.719154"
                                 z3="-0.785666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.716822"
                                 y3="-0.86991"
                                 z3="1.028144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.76149"
                                 y3="-1.937409"
                                 z3="-0.187824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.114364"
                                 y3="-0.700603"
                                 z3="-1.333205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.548435"
                                 y3="-0.513586"
                                 z3="-2.16279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.038698"
                                 y3="-1.195258"
                                 z3="0.657196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.307214"
                                 y3="-2.958319"
                                 z3="-0.997738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4259"
                                 y3="-1.022269"
                                 z3="-1.681469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.087485"
                                 y3="-1.531048"
                                 z3="-2.947182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.383947"
                                 y3="-1.266029"
                                 z3="-0.688512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.462553"
                                 y3="-2.750215"
                                 z3="-2.363288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.277358"
                                 y3="-0.500674"
                                 z3="2.952786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.153047"
                                 y3="-1.382762"
                                 z3="2.098554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.394011"
                                 y3="3.912207"
                                 z3="-0.400996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.802241"
                                 y3="5.126864"
                                 z3="-1.095139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.771006"
                                 y3="3.418135"
                                 z3="-1.521503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.703297"
                                 y3="3.968206"
                                 z3="-0.119663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.689668"
                                 y3="5.985946"
                                 z3="0.895404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.443393"
                                 y3="4.802317"
                                 z3="1.964902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.315938"
                                 y3="5.00655"
                                 z3="1.960392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.377212"
                                 y3="-0.513852"
                                 z3="-2.121909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.257021"
                                 y3="0.436069"
                                 z3="-2.620323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.766977"
                                 y3="-1.390871"
                                 z3="1.44337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.598024"
                                 y3="-3.896612"
                                 z3="-0.526941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.702354"
                                 y3="-1.086805"
                                 z3="-2.732348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.218438"
                                 y3="-1.377592"
                                 z3="-4.016473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.406544"
                                 y3="-1.516148"
                                 z3="-0.970652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.881254"
                                 y3="-3.541567"
                                 z3="-2.985256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.410353"
                                 y3="-0.769699"
                                 z3="4.007541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.451115"
                                 y3="-1.06968"
                                 z3="2.495365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.142078"
                                 y3="0.577626"
                                 z3="2.829701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.058921"
                                 y3="-1.341769"
                                 z3="1.971507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.426604"
                                 y3="-1.864255"
                                 z3="3.044805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.611112"
                                 y3="-0.391165"
                                 z3="2.006864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.21766099999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21O5PS/c1-13(2)24-23(18,21-16-11-7-5-9-14(16)19-3)22-17-12-8-6-10-15(17)20-4/h5-13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,15,16,8,13,14,11,12,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,23.4/rA:45SP4OOO1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s8;s3;s4;s6s11;s7s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.061447 0.000000 2.905211 1.662799 0.000000 2.795244 1.659467 2.500924 0.000000 3.055433 1.475765 2.707544 2.695040 0.000000 4.495488 4.348966 2.917053 5.198381 5.280543 0.000000 5.208012 4.182421 3.768583 2.955139 5.247791 5.594175 0.000000 1.886751 3.120487 4.421792 3.912074 3.321424 6.105756 6.710432 0.000000 2.782493 3.464663 4.632698 4.696875 3.152933 6.134295 7.517214 1.508534 0.000000 2.661301 4.411854 5.514662 5.008159 4.810283 6.735579 7.589164 1.513774 2.535878 0.000000 3.784064 2.624420 1.397757 3.797524 3.097746 2.513477 4.912670 5.071472 4.876105 6.187219 0.000000 4.153597 2.590132 3.092579 1.402531 3.165508 5.860970 2.510010 5.141560 5.762892 6.330110 4.212221 0.000000 4.422615 3.793947 2.397593 4.890854 4.411265 1.370854 5.617986 5.829598 5.617028 6.713586 1.414016 5.404874 0.000000 5.091511 3.677115 3.623919 2.422961 4.434512 5.996106 1.369290 6.332708 7.019788 7.404429 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5.904285 0.000000 3.773015 4.494050 5.720221 5.635827 4.018740 7.172963 8.516632 2.162684 1.099700 2.779091 5.919383 6.659576 6.643437 7.964129 5.978103 6.646923 7.315365 9.070132 6.711126 7.930184 7.339145 9.046825 6.948425 7.829983 2.603987 0.000000 3.103651 3.059614 4.279341 4.387049 2.330890 6.087440 7.205566 2.187712 1.106155 3.503690 4.422397 5.247811 5.354832 6.552792 4.336366 5.185399 6.058707 7.587185 5.176025 6.435443 5.973994 7.528623 5.969315 6.686068 2.487356 1.761396 0.000000 2.914400 3.742421 4.553364 5.141986 3.596481 5.536729 7.772667 2.187676 1.098475 2.873227 4.577654 6.247086 5.074649 7.403733 4.841429 6.506770 5.720050 8.593776 5.505583 7.822292 5.908188 8.766815 5.439876 6.958788 3.110563 1.762369 1.771130 0.000000 3.684491 5.260863 6.475841 5.857611 5.432026 7.750626 8.536540 2.162309 2.833542 1.100576 7.087686 7.114485 7.656667 8.261076 7.585462 7.419669 8.601388 9.509753 8.526034 8.776115 8.991190 9.727717 7.083661 7.608344 2.545024 2.631744 3.816892 3.290580 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7.049879 5.509395 6.031209 9.081533 9.122753 8.403487 2.471274 6.151898 4.320011 8.127383 0.000000 6.993869 5.192212 5.854850 4.582685 4.728684 8.634303 5.254094 7.336550 7.566786 8.704684 6.455946 3.404036 7.805973 3.896248 6.008079 2.152104 8.633797 3.408715 7.051647 1.088155 8.299640 2.162569 8.339768 6.207144 6.661995 8.185841 6.718596 8.245372 9.205591 8.781737 9.432497 5.045336 2.482524 9.673516 4.320461 7.044920 0.000000 7.232331 6.302821 5.280708 7.621954 6.158981 4.452457 8.425059 8.103543 7.307825 9.117038 3.886183 7.821838 3.412831 8.216268 3.411013 8.106048 2.150317 8.832337 2.161511 8.720976 1.089893 9.062187 5.785735 8.159978 8.720040 8.083608 6.792555 6.672058 9.845170 9.770472 8.777863 4.308771 8.078539 2.500448 9.324470 2.488407 9.148035 0.000000 8.017130 6.239490 6.362943 5.283302 6.265701 8.790145 4.453712 8.832239 9.250852 10.097604 7.033823 3.883413 8.171887 3.413623 6.837235 3.409036 9.027639 2.149402 7.838445 2.161875 8.875058 1.090134 8.433187 5.787250 8.271851 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4.329497 1.815356 0.000000 3.645216 3.435168 3.437527 2.207304 4.772513 5.200978 2.106216 5.167404 6.230212 5.781532 4.806639 2.821842 5.438196 2.688892 5.794992 4.171922 6.832872 4.012788 7.102648 5.105765 7.547270 5.038680 4.003369 1.096127 5.079186 7.191804 6.196682 6.491560 6.752395 5.323306 6.140449 5.741824 4.713868 7.466802 4.436476 7.924891 6.133716 8.626355 6.038175 4.507569 3.174311 3.962581 1.820493 1.811452 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2301082 0.1798259 0.1416680</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.79096 -18.76562 -9.97281 -9.96854 -9.96716 -9.96707 -9.96139 -9.93686 -9.93379 -9.90791 -9.90649 -9.90618 -9.90308 -9.90213 -9.90024 -9.89993 -9.89965 -9.89889 -9.89285 -7.70946 -6.49895 -5.73274 -5.72695 -5.71825 -4.71519 -4.71406 -4.71357 -1.04150 -0.99799 -0.98236 -0.97690 -0.95222 -0.78832 -0.78174 -0.77621 -0.71544 -0.69520 -0.69395 -0.67993 -0.67408 -0.64086 -0.63821 -0.62925 -0.59930 -0.57270 -0.55872 -0.54190 -0.53815 -0.52423 -0.50383 -0.47226 -0.46703 -0.46417 -0.45114 -0.44326 -0.43674 -0.43297 -0.42194 -0.41971 -0.41047 -0.40891 -0.39831 -0.39296 -0.38921 -0.38840 -0.37753 -0.37592 -0.37260 -0.35926 -0.35545 -0.35086 -0.33885 -0.33130 -0.32914 -0.32626 -0.32494 -0.32237 -0.31851 -0.31163 -0.31050 -0.30034 -0.29289 -0.28352 -0.27714 -0.27421 -0.26390 -0.26093 -0.23728 -0.22429 -0.22098 -0.18884 -0.18842</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.05261 -0.03506 -0.03389 -0.02951 -0.02446 -0.01953 0.01211 0.01914 0.04519 0.06655 0.06844 0.07965 0.09656 0.10021 0.10269 0.10791 0.10999 0.11097 0.12022 0.13564 0.13878 0.14029 0.14283 0.14840 0.15338 0.15564 0.15997 0.16373 0.16780 0.16824 0.17231 0.17325 0.17914 0.18163 0.18453 0.19590 0.20425 0.20588 0.21158 0.21327 0.21793 0.23093 0.23878 0.24019 0.24889 0.25287 0.25845 0.26023 0.26424 0.26800 0.27479 0.27823 0.28432 0.28648 0.29078 0.29370 0.30972 0.31757 0.32512 0.33199 0.33472 0.34184 0.34671 0.35262 0.35270 0.35550 0.36330 0.36631 0.37246 0.37586 0.38237 0.38459 0.39145 0.40044 0.40190 0.40655 0.41081 0.41725 0.42035 0.42246 0.42493 0.43066 0.43770 0.44338 0.45124 0.45457 0.46877 0.47183 0.48652 0.49421 0.49576 0.51380 0.51723 0.52372 0.56694 0.57221 0.57627 0.58470 0.60498 0.61143 0.61926 0.62397 0.62923 0.63341 0.63765 0.64426 0.66454 0.68099 0.68792 0.69719 0.69983 0.71815 0.71942 0.73610 0.78107 0.79853 0.80819 0.81712 0.83783 0.84770 0.85289 0.87399 0.88049 0.88990 0.90982 0.91250 0.92080 0.92435 0.94804 0.95249 0.96254 0.96803 0.97630 0.98918 0.99700 1.01459 1.03459 1.04081 1.04577 1.06198 1.06498 1.07650 1.09184 1.10187 1.11290 1.11799 1.12141 1.13455 1.14411 1.15674 1.16905 1.18756 1.20507 1.21521 1.22346 1.25727 1.26422 1.27710 1.29976 1.32461 1.34667 1.43727 1.47422 1.47994 1.56145 1.68687 1.78492 1.79042 1.82129 4.67516 4.71066 4.80036 5.14659 5.20616 5.33004 6.33878 7.39687 22.26217 22.27580 22.47074 22.53014 22.53524 22.55385 22.56039 22.58470 22.58749 22.61555 22.63402 22.64796 22.65236 22.67240 22.67396 22.78604 22.78904 41.50950 41.52307 41.56136 41.56825 41.57667 166.72538 191.63481</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string"
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                     </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="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.2958 -143.3285 -148.8789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3570 0.7705 4.7314</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.1281 6.8393 1.2888 1.3570 0.7705 4.7314</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-117.4306 47.6787 7.6493 4.5966 -29.5771 -24.5386 -0.3002 -30.4606 -1.5810 5.2323</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5036.3382 -3981.0248 -2157.8600 360.4490 430.2150 212.3822 -229.9352 360.7941 -272.9160 -1542.1871 -1177.4171 -1108.6451 -25.8741 74.7861 52.0627</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="S"
                                 id="a1"
                                 x3="1.084835"
                                 y3="2.603679"
                                 z3="1.18485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.817653"
                                 y3="1.020662"
                                 z3="-0.414456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.245188"
                                 y3="-0.25745"
                                 z3="0.211495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.331694"
                                 y3="0.19077"
                                 z3="-0.143214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.458609"
                                 y3="1.537724"
                                 z3="-1.87664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.513502"
                                 y3="0.105264"
                                 z3="2.090988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.89361"
                                 y3="-2.439363"
                                 z3="1.212203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.065574"
                                 y3="3.942479"
                                 z3="0.372406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.541532"
                                 y3="3.532979"
                                 z3="0.460321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.257296"
                                 y3="5.252436"
                                 z3="1.11219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.598815"
                                 y3="-0.383318"
                                 z3="-0.210085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.641811"
                                 y3="-1.007675"
                                 z3="-0.867919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.651108"
                                 y3="-0.229157"
                                 z3="0.739988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.920753"
                                 y3="-2.214413"
                                 z3="-0.163238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.887825"
                                 y3="-0.700968"
                                 z3="-1.557477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.731637"
                                 y3="-0.953186"
                                 z3="-2.27857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.989435"
                                 y3="-0.37997"
                                 z3="0.293875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.287283"
                                 y3="-3.356736"
                                 z3="-0.925833">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.222472"
                                 y3="-0.848518"
                                 z3="-1.983667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.088294"
                                 y3="-2.098921"
                                 z3="-3.015873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.275613"
                                 y3="-0.678806"
                                 z3="-1.051961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.366298"
                                 y3="-3.30604"
                                 z3="-2.328846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.308984"
                                 y3="-0.291998"
                                 z3="2.846439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.601848"
                                 y3="-1.364588"
                                 z3="2.177542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.268789"
                                 y3="3.989137"
                                 z3="-0.678223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.169743"
                                 y3="4.351533"
                                 z3="0.058722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.756517"
                                 y3="2.629668"
                                 z3="-0.136592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.845868"
                                 y3="3.341624"
                                 z3="1.504187">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.334976"
                                 y3="6.0710"
                                 z3="0.662132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.32565"
                                 y3="5.517063"
                                 z3="1.033178">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.014008"
                                 y3="5.188548"
                                 z3="2.181555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.056345"
                                 y3="-0.811606"
                                 z3="-2.260432">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.519079"
                                 y3="-0.003513"
                                 z3="-2.780766">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.784492"
                                 y3="-0.258313"
                                 z3="1.035999">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.500828"
                                 y3="-4.277303"
                                 z3="-0.373968">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.437374"
                                 y3="-1.088498"
                                 z3="-3.029564">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 y3="-2.04831"
                                 z3="-4.107021">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.317596"
                                 y3="-0.788178"
                                 z3="-1.370835">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.647554"
                                 y3="-4.206448"
                                 z3="-2.885074">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.623297"
                                 y3="-0.255768"
                                 z3="3.901562">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.99143"
                                 y3="-1.314891"
                                 z3="2.576507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.480813"
                                 y3="0.414708"
                                 z3="2.669643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.565865"
                                 y3="-1.004297"
                                 z3="2.06479">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.736025"
                                 y3="-1.845279"
                                 z3="3.159102">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.302759"
                                 y3="-0.52146"
                                 z3="2.061277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.21766099999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21O5PS/c1-13(2)24-23(18,21-16-11-7-5-9-14(16)19-3)22-17-12-8-6-10-15(17)20-4/h5-13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,15,16,8,13,14,11,12,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,23.4/rA:45SP4OOO1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s8;s3;s4;s6s11;s7s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.382659 5.001932 6.535577 8.632027 9.100863 8.847401 2.517446 6.059573 4.362652 8.084511 0.000000 7.343580 5.339868 5.780504 4.626247 5.010163 8.670568 5.339953 8.143913 8.606017 9.430509 6.368024 3.440566 7.778637 3.954191 5.808608 2.172853 8.554892 3.442323 6.827380 1.094323 8.149516 2.188305 8.447330 6.345752 7.518936 9.309045 7.859088 9.248790 10.042113 9.327433 10.097395 4.761305 2.518697 9.627116 4.361661 6.747900 0.000000 7.682926 6.467445 5.339922 7.808779 6.247416 4.543722 8.764839 7.280230 6.023636 8.586843 3.916706 7.978300 3.446482 8.447653 3.435953 8.101936 2.168389 8.991077 2.183747 8.665055 1.095158 9.092163 5.839569 8.697173 7.383099 6.194291 5.087860 6.113421 8.718244 9.469322 8.744643 4.353182 8.001068 2.521470 9.535845 2.525234 8.991664 0.000000 8.337244 6.437000 6.351123 5.346477 6.646940 9.017243 4.525340 9.529088 9.900354 10.813994 7.021131 3.913130 8.284508 3.450339 6.685157 3.433725 9.114343 2.165740 7.699707 2.184388 8.864600 1.095093 8.528800 5.899132 9.135308 10.758528 9.137320 10.315846 11.578823 10.737347 11.284668 5.834535 4.353045 10.102573 2.516387 7.742009 2.528611 9.713465 0.000000 4.784448 5.120110 3.939008 5.674642 6.398325 2.049631 5.692380 5.701467 5.118929 6.454266 4.113698 6.442396 3.324553 6.403693 5.483547 7.592489 4.316183 7.552056 6.127368 8.570135 5.634815 8.545069 1.101540 4.696123 6.524848 6.024388 4.964895 4.328761 7.223688 7.088688 5.932016 6.212936 7.866157 4.266686 7.791634 7.212824 9.496177 6.459836 9.457705 0.000000 4.647879 4.203981 2.695986 4.550500 5.483661 2.137585 4.268407 5.775397 5.318148 6.843488 3.000306 5.015864 2.702989 4.860095 4.274371 6.128934 3.882333 5.894311 5.098062 6.966603 4.935205 6.856891 1.104543 3.615700 6.349341 6.311579 4.848279 4.854180 7.658142 7.377420 6.588328 4.863486 6.537871 4.228101 6.136902 6.120615 7.899094 5.880021 7.727234 1.810185 0.000000 3.073672 3.400715 2.559259 3.984032 4.776229 2.135982 4.653663 4.230236 3.966087 5.135570 3.190549 4.928316 2.974611 5.148606 4.592707 6.056054 4.311172 6.430380 5.546686 7.168120 5.426474 7.323191 1.102976 3.593168 4.954458 5.016771 3.795843 3.433438 6.003749 5.654676 4.821379 5.112800 6.235481 4.652246 6.865275 6.594076 8.074942 6.416141 8.321862 1.808987 1.805801 0.000000 3.744753 3.287392 2.696738 2.624873 4.818999 4.227653 2.132891 5.476893 5.728622 6.462701 3.946628 3.123852 4.487628 2.874754 5.014060 4.497379 5.864067 4.176252 6.272356 5.415637 6.628948 5.276705 3.063185 1.102625 5.843022 6.831105 5.393515 5.553487 7.459254 6.606820 6.392259 5.061686 5.038809 6.476259 4.517100 7.140864 6.457924 7.696250 6.252068 3.755634 2.626420 2.562872 0.000000 5.139778 4.966296 4.482992 3.900548 6.479971 5.701141 2.041614 7.008051 7.382856 7.791759 5.681513 4.114287 6.122513 3.347885 6.703399 5.510366 7.455767 4.390340 7.933807 6.190214 8.261767 5.713899 4.344254 1.101149 7.406262 8.489959 7.146305 7.115929 8.850614 7.791841 7.615314 6.694916 6.222637 7.973970 4.356863 8.774005 7.280992 9.300463 6.552715 4.699094 3.809810 3.961712 1.809432 0.000000 3.931132 3.831860 4.009903 2.511975 5.276042 5.850005 2.136980 5.841636 6.516801 6.596475 5.404035 3.041948 6.105717 2.821434 6.330068 4.398505 7.504653 4.118478 7.684217 5.320886 8.194434 5.199145 4.683728 1.102570 6.087307 7.596352 6.352677 6.460814 7.658410 6.436591 6.604514 6.145173 4.932323 8.156229 4.480626 8.465671 6.356192 9.282299 6.177736 5.265290 4.397165 3.944863 1.802760 1.810775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2476969 0.1605648 0.1324689</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= 288 288 288 288 289 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18915 NPrTT= 94093 LenC2= 16278 LenP2D= 48297.</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= 298 RedAO= T EigKep= 6.46D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 287 288 288 288 288 MxSgAt= 45 MxSgA2= 45.</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">-1773.62291413253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.24338065285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.379533479689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.89685244468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.653471791831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.16032675170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263474307019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.24610858730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085781835603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25800936547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011900778173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25918963071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001180265237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25942216558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232534865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25946912037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046954797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25962752197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158401596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25962485163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002670341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25963030425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005452624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25963384553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003541277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25963420159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25963421715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25963421804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25963421811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.25963421817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1774.25963422</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">1.769072372471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.321894234973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.204624071373e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      288628 IEndB=      288628 NGot=   402653184 MDV=   402470299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470299 LenY=   402381054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.94390886e-02 1.17645970e+00 1.21527017e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">16 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004719649 0.026256885 0.048399116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022052178 -0.005338883 0.071085678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322487 -0.021538209 0.001099296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025109435 -0.000995856 0.002275524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026539492 0.029196302 -0.118642788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441725 -0.001593276 0.006412511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001252672 -0.002910358 0.005502937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008740987 0.000926119 -0.007865841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012428844 0.002064192 -0.018885634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004501641 0.014556371 0.008978533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018681225 -0.012092227 0.007669736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016457888 -0.014389496 -0.002752040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016248785 -0.003545046 -0.005198158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006531280 -0.012393561 -0.009623320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005810337 0.000921024 -0.009090440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002123489 0.006547299 -0.003408892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429790 0.000113190 -0.002456634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000421252 -0.000033668 -0.001947720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859218 -0.000366310 -0.010342865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213834 -0.000172959 -0.011766940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011412830 -0.002450089 -0.003517819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004466796 -0.008163302 -0.008086791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123860 -0.007723158 0.013966516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002114238 -0.005272321 0.013153558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006048859 -0.000575892 0.004425805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502738 0.006153159 -0.000557125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001785502 -0.000872500 0.003085967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421612 -0.000394149 0.005601004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196897 0.002603099 -0.003899437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095374 -0.001956665 0.001090012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004293537 -0.002433706 0.000443538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117940 -0.000895336 0.003069405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083233 0.000811863 0.001717564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379677 -0.000296235 0.003171065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285115 -0.001583833 0.002738424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000568769 -0.000225915 -0.004087825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483320 0.001004421 -0.004347768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534289 -0.001037300 -0.000925177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611885 -0.002630982 -0.001969562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006054585 0.002669307 0.005208938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004649215 0.003624914 0.007010631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005872840 0.006007410 0.001009947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005470025 0.002895370 0.001340087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003416605 0.003051278 0.007091885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001509650 0.002479028 0.003825100</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.118642788</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014887776</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">-1774.31699142476</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703767309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046248329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703754095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703781518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703799682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703803715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703803834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703803844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31703803842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1774.31703804</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">1.767041573513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.180346213421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.135442226233e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      288628 IEndB=      288628 NGot=   402653184 MDV=   402470299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470299 LenY=   402381054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-88.110728 -76.512996 -18.815940 -18.814047 -18.793478 -18.793336 -18.771458 -9.974747 -9.974704 -9.974417 -9.973996 -9.957630 -9.945010 -9.942730 -9.913540 -9.912839 -9.912028 -9.910173 -9.909900 -9.909034 -9.907367 -9.907080 -9.906712 -9.897951 -7.710976 -6.482709 -5.734732 -5.729686 -5.720033 -4.699420 -4.699055 -4.698030 -0.990997 -0.972068 -0.964572 -0.952134 -0.902430 -0.780607 -0.777855 -0.756054 -0.693213 -0.692047 -0.691592 -0.675783 -0.661558 -0.635560 -0.633125 -0.628929 -0.593621 -0.564260 -0.554812 -0.542054 -0.530144 -0.519791 -0.495051 -0.471023 -0.462409 -0.448554 -0.440429 -0.438032 -0.430548 -0.424141 -0.414707 -0.410316 -0.407014 -0.406711 -0.389705 -0.388981 -0.387259 -0.381803 -0.377212 -0.376660 -0.372075 -0.355975 -0.349638 -0.341486 -0.337425 -0.332919 -0.328164 -0.324663 -0.321230 -0.320538 -0.317293 -0.303106 -0.297326 -0.294051 -0.283054 -0.281161 -0.277905 -0.267613 -0.257290 -0.254889 -0.233532 -0.222826 -0.221686 -0.197547 -0.191179 -0.114087 -0.047872 -0.041413 -0.036281 -0.035152 -0.028390 -0.014711 -0.007407 0.029678 0.040705 0.045434 0.067654 0.089404 0.094872 0.099800 0.100425 0.106952 0.108540 0.112378 0.129458 0.133965 0.135174 0.138738 0.140996 0.145626 0.149001 0.151222 0.155891 0.157375 0.159918 0.165048 0.167592 0.169610 0.172321 0.175892 0.179835 0.185741 0.191885 0.196824 0.203460 0.217425 0.223766 0.224619 0.233816 0.241606 0.245475 0.251335 0.253520 0.258907 0.264331 0.267983 0.270092 0.276562 0.287369 0.287600 0.290261 0.304402 0.317232 0.318807 0.322717 0.332436 0.339005 0.340659 0.342407 0.351128 0.355473 0.359095 0.361963 0.370588 0.372588 0.376993 0.380400 0.385012 0.390056 0.395402 0.400154 0.402116 0.406033 0.412126 0.414034 0.416159 0.427490 0.429834 0.435650 0.439853 0.451336 0.457067 0.466952 0.472853 0.487915 0.490823 0.496834 0.502646 0.516198 0.537648 0.552991 0.579763 0.583925 0.597145 0.606544 0.607308 0.611199 0.618073 0.621409 0.623600 0.634279 0.642686 0.662044 0.668628 0.685663 0.695192 0.699457 0.707206 0.725903 0.761909 0.775517 0.785708 0.810445 0.817329 0.821874 0.833090 0.840419 0.855892 0.868455 0.876531 0.901567 0.906474 0.917364 0.923698 0.941489 0.943047 0.948654 0.976385 0.985206 0.987791 1.005245 1.012139 1.027901 1.038575 1.049518 1.053269 1.066621 1.079485 1.090826 1.097509 1.103985 1.109133 1.126376 1.130981 1.145805 1.152157 1.184811 1.189030 1.192540 1.204856 1.218873 1.243365 1.254277 1.260508 1.283435 1.316392 1.341226 1.447654 1.460684 1.524856 1.676330 1.755547 1.775874 1.793228 4.643681 4.717917 4.784161 5.137189 5.143886 5.238451 6.250986 7.363636 22.255200 22.263349 22.474784 22.514846 22.524196 22.531733 22.536973 22.576317 22.579602 22.614856 22.622771 22.630694 22.634645 22.658951 22.660010 22.765092 22.766315 41.456735 41.504630 41.546342 41.557338 41.564247 166.611544 191.594096</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">121.096124 106.132788 29.116732 29.116881 29.116751 29.116524 29.118729 15.956858 15.957534 15.955966 15.956932 15.959920 15.958405 15.958104 15.954446 15.956116 15.954473 15.956144 15.954622 15.955962 15.956842 15.954619 15.956035 15.956576 18.393602 15.608458 17.453226 17.461012 17.474274 14.672168 14.676058 14.675017 2.487344 2.508413 2.587664 2.713978 2.835997 1.590507 1.589832 1.562503 1.844366 1.677971 1.684680 1.782876 2.000909 1.369494 1.715616 1.696329 1.980506 1.559382 1.531821 1.696750 1.595592 1.646281 1.635017 1.638754 1.720551 1.547537 1.520405 1.388812 1.349777 1.325327 1.346580 1.236864 1.403654 1.320211 1.472198 1.279150 1.309093 1.296432 1.369380 1.378350 1.604233 1.097119 1.531680 1.529534 1.508484 1.401508 1.421151 1.251143 1.311601 1.458877 1.704710 2.096728 1.676996 1.912279 2.028656 1.813313 1.656077 2.031424 2.257417 2.190517 1.663592 1.475442 1.546312 1.825465 1.841723 3.041590 1.955003 1.612509 1.667074 1.768403 1.784804 2.424277 2.585581 2.121582 2.037083 2.143442 1.514375 1.887676 1.173544 1.665029 1.564428 1.373249 1.322892 1.461732 1.344094 1.239964 1.202255 1.303726 1.263519 1.446305 1.373732 1.375138 1.573280 1.308228 1.526317 1.709903 1.540691 1.369225 1.423360 1.301506 1.576535 1.251591 1.633889 1.750195 1.517866 1.180586 1.360838 1.115899 1.198769 1.402641 1.339348 1.565961 1.473564 1.638727 1.451879 1.474073 1.408405 1.785933 1.421200 1.350157 1.511430 1.800822 1.746548 1.423658 1.706377 1.461072 1.494328 1.580456 1.669488 1.489380 1.683906 1.752856 1.897714 1.980887 1.775318 1.640200 1.870463 1.709501 1.873673 1.995129 2.032424 1.819317 1.835504 1.948174 1.943659 1.893785 2.014946 1.930070 1.928067 2.216950 2.237424 2.255992 2.152927 2.162890 2.176004 1.736332 2.281454 2.124942 2.078877 2.186523 2.353004 2.324303 2.328984 2.139348 2.741131 2.723010 2.658646 2.126005 2.093361 2.525840 2.363177 2.134734 2.182355 2.451518 2.596173 2.913239 2.801082 2.743898 2.577107 2.700063 2.648203 2.590909 2.708491 2.774844 2.623940 2.708120 2.735943 2.718455 2.704398 3.044722 2.950578 2.929496 2.966430 3.014982 2.947978 3.055693 2.963830 2.915986 2.891584 3.061461 3.010105 3.007885 2.887563 2.731958 2.980976 2.835756 2.665200 2.699751 2.868478 2.752526 2.792718 2.676089 2.736912 2.731113 2.809716 2.901552 2.736077 2.814639 2.702227 2.803939 2.751162 2.756237 2.703808 2.845536 2.816950 2.806219 2.837261 3.093950 3.040627 4.565628 5.265543 5.434099 5.430083 5.414346 11.476502 11.549096 11.475295 13.844456 13.835810 13.825395 25.459003 29.690498 57.408146 57.408092 57.413217 57.394304 57.400323 57.402429 57.398911 57.405889 57.405646 57.393617 57.379000 57.393666 57.393399 57.395225 57.394899 57.382083 57.381857 105.850028 105.843740 105.841225 105.840974 105.840030 431.462909 495.156734</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.767041573513D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24328.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 00:24:03 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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S P O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.085507 0.884577 -0.548321 -0.489205 -0.573259 -0.254028 -0.252122 -0.337683 -0.653872 -0.665360 0.245572 0.229596 0.176189 0.187881 -0.257895 -0.294721 -0.340232 -0.337475 -0.249593 -0.238058 -0.215755 -0.213903 -0.512687 -0.527758 0.284479 0.218979 0.289241 0.233288 0.231090 0.242878 0.234157 0.277689 0.267409 0.259692 0.259437 0.233223 0.233138 0.232257 0.232396 0.227807 0.233257 0.238256 0.241599 0.226370 0.255963</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="92">-18.79334 -18.77146 -9.97475 -9.97470 -9.97442 -9.97400 -9.95763 -9.94501 -9.94273 -9.91354 -9.91284 -9.91203 -9.91017 -9.90990 -9.90903 -9.90737 -9.90708 -9.90671 -9.89795 -7.71098 -6.48271 -5.73473 -5.72969 -5.72003 -4.69942 -4.69905 -4.69803 -0.99100 -0.97207 -0.96457 -0.95213 -0.90243 -0.78061 -0.77786 -0.75605 -0.69321 -0.69205 -0.69159 -0.67578 -0.66156 -0.63556 -0.63312 -0.62893 -0.59362 -0.56426 -0.55481 -0.54205 -0.53014 -0.51979 -0.49505 -0.47102 -0.46241 -0.44855 -0.44043 -0.43803 -0.43055 -0.42414 -0.41471 -0.41032 -0.40701 -0.40671 -0.38970 -0.38898 -0.38726 -0.38180 -0.37721 -0.37666 -0.37207 -0.35598 -0.34964 -0.34149 -0.33743 -0.33292 -0.32816 -0.32466 -0.32123 -0.32054 -0.31729 -0.30311 -0.29733 -0.29405 -0.28305 -0.28116 -0.27790 -0.26761 -0.25729 -0.25489 -0.23353 -0.22283 -0.22169 -0.19755 -0.19118</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S P O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.022121 0.972084 -0.533761 -0.526762 -0.566784 -0.287413 -0.271782 -0.354603 -0.610038 -0.652152 0.238091 0.264238 0.202773 0.197184 -0.270394 -0.322085 -0.329896 -0.324653 -0.236129 -0.237844 -0.214537 -0.215199 -0.501641 -0.512786 0.306231 0.216006 0.253566 0.232228 0.226795 0.241466 0.226454 0.258175 0.271662 0.255065 0.253949 0.232308 0.232637 0.231428 0.231304 0.229387 0.226830 0.235115 0.242472 0.227321 0.241568</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">-5.18824620e-01 5.29203195e-01 4.25034387e-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">-1.3187 1.3451 1.0803</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1715</scalar>
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                        id="a45"
                        x3="3.30275924"
                        y3="-0.52145972"
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               <bondArray>
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                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">347.21766099999974</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21O5PS/c1-13(2)24-23(18,21-16-11-7-5-9-14(16)19-3)22-17-12-8-6-10-15(17)20-4/h5-13H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,15,16,8,13,14,11,12,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,23.4/rA:45SP4OOO1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s8;s3;s4;s6s11;s7s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21O5PS)]</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="S"
                        id="a1"
                        x3="1.08483"
                        y3="2.60368"
                        z3="1.18485"/>
                  <atom elementType="P"
                        id="a2"
                        x3="0.81765"
                        y3="1.02066"
                        z3="-0.41446"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.24519"
                        y3="-0.25745"
                        z3="0.2115"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.33169"
                        y3="0.19077"
                        z3="-0.14321"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.45861"
                        y3="1.53772"
                        z3="-1.87664"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.5135"
                        y3="0.10526"
                        z3="2.09099"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.89361"
                        y3="-2.43936"
                        z3="1.2122"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.06557"
                        y3="3.94248"
                        z3="0.37241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.54153"
                        y3="3.53298"
                        z3="0.46032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2573"
                        y3="5.25244"
                        z3="1.11219"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59882"
                        y3="-0.38332"
                        z3="-0.21009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.64181"
                        y3="-1.00768"
                        z3="-0.86792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.65111"
                        y3="-0.22916"
                        z3="0.73999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.92075"
                        y3="-2.21441"
                        z3="-0.16324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.88783"
                        y3="-0.70097"
                        z3="-1.55748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.73164"
                        y3="-0.95319"
                        z3="-2.27857"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.98944"
                        y3="-0.37997"
                        z3="0.29388"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.28728"
                        y3="-3.35674"
                        z3="-0.92583"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22247"
                        y3="-0.84852"
                        z3="-1.98367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.08829"
                        y3="-2.09892"
                        z3="-3.01587"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.27561"
                        y3="-0.67881"
                        z3="-1.05196"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.3663"
                        y3="-3.30604"
                        z3="-2.32885"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.30898"
                        y3="-0.2920"
                        z3="2.84644"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.60185"
                        y3="-1.36459"
                        z3="2.17754"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.26879"
                        y3="3.98914"
                        z3="-0.67822"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.16974"
                        y3="4.35153"
                        z3="0.05872"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75652"
                        y3="2.62967"
                        z3="-0.13659"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.84587"
                        y3="3.34162"
                        z3="1.50419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.33498"
                        y3="6.0710"
                        z3="0.66213"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.32565"
                        y3="5.51706"
                        z3="1.03318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.01401"
                        y3="5.18855"
                        z3="2.18155"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.05635"
                        y3="-0.81161"
                        z3="-2.26043"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.51908"
                        y3="-0.00351"
                        z3="-2.78077"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.78449"
                        y3="-0.25831"
                        z3="1.0360"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.50083"
                        y3="-4.2773"
                        z3="-0.37397"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.43737"
                        y3="-1.0885"
                        z3="-3.02956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.15444"
                        y3="-2.04831"
                        z3="-4.10702"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.3176"
                        y3="-0.78818"
                        z3="-1.37084"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.64755"
                        y3="-4.20645"
                        z3="-2.88507"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.6233"
                        y3="-0.25577"
                        z3="3.90156"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.99143"
                        y3="-1.31489"
                        z3="2.57651"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.48081"
                        y3="0.41471"
                        z3="2.66964"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.56587"
                        y3="-1.0043"
                        z3="2.06479"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.73603"
                        y3="-1.84528"
                        z3="3.1591"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.30276"
                        y3="-0.52146"
                        z3="2.06128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 O 5 P 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">347.21766099999974</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/C17H21O5PS/c1-13(2)24-23(18,21-16-11-7-5-9-14(16)19-3)22-17-12-8-6-10-15(17)20-4/h5-13H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,15,16,8,13,14,11,12,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,23.4/rA:45SP4OOO1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s8;s3;s4;s6s11;s7s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/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-29706.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=000179937-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 30.9737634 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000398 0.000094 0.122950 0.025857</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">-7.125199e-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">2503.5453967439</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="S"
                                 id="a1"
                                 x3="1.084835"
                                 y3="2.603679"
                                 z3="1.18485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.817653"
                                 y3="1.020662"
                                 z3="-0.414456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.245188"
                                 y3="-0.25745"
                                 z3="0.211495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.331694"
                                 y3="0.19077"
                                 z3="-0.143214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.458609"
                                 y3="1.537724"
                                 z3="-1.87664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.513502"
                                 y3="0.105264"
                                 z3="2.090988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.89361"
                                 y3="-2.439363"
                                 z3="1.212203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.065574"
                                 y3="3.942479"
                                 z3="0.372406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.541532"
                                 y3="3.532979"
                                 z3="0.460321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.257296"
                                 y3="5.252436"
                                 z3="1.11219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.598815"
                                 y3="-0.383318"
                                 z3="-0.210085">
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                                 x3="-4.275613"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.21766099999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21O5PS/c1-13(2)24-23(18,21-16-11-7-5-9-14(16)19-3)22-17-12-8-6-10-15(17)20-4/h5-13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,15,16,8,13,14,11,12,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,23.4/rA:45SP4OOO1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s8;s3;s4;s6s11;s7s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.382659 5.001932 6.535577 8.632028 9.100863 8.847401 2.517446 6.059573 4.362652 8.084511 0.000000 7.343579 5.339868 5.780503 4.626246 5.010163 8.670567 5.339953 8.143912 8.606017 9.430508 6.368023 3.440565 7.778636 3.954191 5.808608 2.172853 8.554891 3.442322 6.827380 1.094322 8.149515 2.188304 8.447329 6.345752 7.518936 9.309044 7.859088 9.248789 10.042113 9.327432 10.097393 4.761305 2.518696 9.627116 4.361660 6.747899 0.000000 7.682925 6.467445 5.339922 7.808779 6.247416 4.543721 8.764839 7.280229 6.023636 8.586842 3.916706 7.978300 3.446482 8.447652 3.435953 8.101936 2.168388 8.991077 2.183746 8.665055 1.095158 9.092163 5.839569 8.697173 7.383099 6.194291 5.087859 6.113421 8.718244 9.469322 8.744643 4.353182 8.001067 2.521469 9.535845 2.525234 8.991663 0.000000 8.337244 6.437000 6.351123 5.346476 6.646941 9.017243 4.525340 9.529087 9.900354 10.813993 7.021131 3.913129 8.284507 3.450338 6.685157 3.433725 9.114343 2.165740 7.699707 2.184388 8.864600 1.095093 8.528800 5.899131 9.135308 10.758528 9.137320 10.315846 11.578823 10.737346 11.284667 5.834535 4.353045 10.102573 2.516387 7.742008 2.528612 9.713465 0.000000 4.784448 5.120110 3.939008 5.674642 6.398325 2.049631 5.692380 5.701467 5.118928 6.454265 4.113698 6.442395 3.324553 6.403693 5.483547 7.592488 4.316184 7.552055 6.127368 8.570135 5.634814 8.545069 1.101540 4.696124 6.524848 6.024388 4.964894 4.328761 7.223688 7.088688 5.932016 6.212935 7.866157 4.266686 7.791634 7.212823 9.496176 6.459836 9.457704 0.000000 4.647879 4.203980 2.695986 4.550500 5.483662 2.137586 4.268407 5.775397 5.318148 6.843488 3.000307 5.015864 2.702989 4.860094 4.274371 6.128934 3.882334 5.894311 5.098062 6.966604 4.935204 6.856891 1.104542 3.615700 6.349341 6.311579 4.848279 4.854180 7.658143 7.377420 6.588328 4.863485 6.537871 4.228101 6.136902 6.120615 7.899093 5.880021 7.727234 1.810185 0.000000 3.073672 3.400715 2.559259 3.984032 4.776229 2.135983 4.653663 4.230235 3.966087 5.135570 3.190550 4.928316 2.974611 5.148606 4.592707 6.056053 4.311173 6.430380 5.546686 7.168120 5.426474 7.323191 1.102977 3.593168 4.954458 5.016770 3.795843 3.433439 6.003749 5.654675 4.821378 5.112800 6.235481 4.652247 6.865275 6.594076 8.074942 6.416141 8.321861 1.808987 1.805801 0.000000 3.744753 3.287391 2.696738 2.624873 4.819000 4.227653 2.132891 5.476892 5.728622 6.462701 3.946628 3.123852 4.487628 2.874754 5.014060 4.497378 5.864067 4.176251 6.272355 5.415637 6.628948 5.276705 3.063185 1.102626 5.843022 6.831105 5.393515 5.553488 7.459254 6.606819 6.392258 5.061686 5.038809 6.476259 4.517100 7.140864 6.457924 7.696250 6.252068 3.755633 2.626420 2.562872 0.000000 5.139779 4.966295 4.482992 3.900547 6.479971 5.701142 2.041613 7.008051 7.382857 7.791759 5.681513 4.114287 6.122513 3.347884 6.703399 5.510365 7.455767 4.390340 7.933807 6.190214 8.261766 5.713899 4.344253 1.101148 7.406263 8.489958 7.146306 7.115929 8.850615 7.791841 7.615314 6.694916 6.222636 7.973970 4.356862 8.774005 7.280991 9.300463 6.552715 4.699094 3.809810 3.961712 1.809432 0.000000 3.931133 3.831859 4.009903 2.511975 5.276042 5.850005 2.136980 5.841635 6.516801 6.596475 5.404035 3.041948 6.105717 2.821433 6.330068 4.398504 7.504653 4.118477 7.684216 5.320886 8.194433 5.199144 4.683728 1.102569 6.087308 7.596352 6.352677 6.460815 7.658411 6.436591 6.604514 6.145172 4.932322 8.156229 4.480626 8.465671 6.356191 9.282298 6.177735 5.265289 4.397164 3.944862 1.802760 1.810774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21O5PS</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="S"
                                 id="a1"
                                 x3="1.266114"
                                 y3="-2.529005"
                                 z3="0.309249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.052463"
                                 y3="-0.866012"
                                 z3="-0.637649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.173024"
                                 y3="0.585929"
                                 z3="0.378397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.51182"
                                 y3="-1.396581"
                                 z3="-0.066572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.275417"
                                 y3="-0.617942"
                                 z3="-2.194248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.531738"
                                 y3="1.426338"
                                 z3="1.971972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.253015"
                                 y3="-0.304103"
                                 z3="2.134618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.752422"
                                 y3="-2.464319"
                                 z3="-0.940789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.591337"
                                 y3="-1.195508"
                                 z3="-0.74026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.535647"
                                 y3="-3.767021"
                                 z3="-0.701963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.974824"
                                 y3="1.700918"
                                 z3="0.004506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.682305"
                                 y3="-0.606875"
                                 z3="-0.319493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.079746"
                                 y3="2.081344"
                                 z3="0.82191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.47578"
                                 y3="-0.140358"
                                 z3="0.768331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.644893"
                                 y3="2.446986"
                                 z3="-1.150666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.068038"
                                 y3="-0.360129"
                                 z3="-1.657888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.848351"
                                 y3="3.20904"
                                 z3="0.43406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.661287"
                                 y3="0.581482"
                                 z3="0.461221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.417897"
                                 y3="3.565043"
                                 z3="-1.520942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.242147"
                                 y3="0.36461"
                                 z3="-1.94029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.528705"
                                 y3="3.939854"
                                 z3="-0.726205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.03962"
                                 y3="0.836355"
                                 z3="-0.868878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.590167"
                                 y3="0.691189"
                                 z3="2.839374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.114019"
                                 y3="-1.080268"
                                 z3="2.656539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.273807"
                                 y3="-2.467524"
                                 z3="-1.935131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.469158"
                                 y3="-1.230635"
                                 z3="-1.414172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.023831"
                                 y3="-0.281173"
                                 z3="-0.986068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.95435"
                                 y3="-1.111669"
                                 z3="0.299012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.375058"
                                 y3="-3.814846"
                                 z3="-1.420634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.904335"
                                 y3="-4.659811"
                                 z3="-0.850364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.962001"
                                 y3="-3.799657"
                                 z3="0.317049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.209058"
                                 y3="2.127006"
                                 z3="-1.75575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.435501"
                                 y3="-0.744855"
                                 z3="-2.464822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.692577"
                                 y3="3.486953"
                                 z3="1.072582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.263547"
                                 y3="0.933351"
                                 z3="1.304471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.159095"
                                 y3="4.133185"
                                 z3="-2.41978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.532698"
                                 y3="0.551931"
                                 z3="-2.978572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.139392"
                                 y3="4.805341"
                                 z3="-1.00435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.957196"
                                 y3="1.399565"
                                 z3="-1.06907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.107974"
                                 y3="0.622591"
                                 z3="3.809199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.640246"
                                 y3="1.243675"
                                 z3="2.95083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.390583"
                                 y3="-0.317482"
                                 z3="2.440242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.157288"
                                 y3="-0.592343"
                                 z3="2.40678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.270636"
                                 y3="-1.081908"
                                 z3="3.746491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.118779"
                                 y3="-2.110602"
                                 z3="2.26405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 O 5 P 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.21766099999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21O5PS/c1-13(2)24-23(18,21-16-11-7-5-9-14(16)19-3)22-17-12-8-6-10-15(17)20-4/h5-13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,23,24,21,22,19,20,17,18,15,16,8,13,14,11,12,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1,23.4/rA:45SP4OOO1OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s8;s3;s4;s6s11;s7s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s6;s7;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2476969 0.1605648 0.1324689</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= 18915 NPrTT= 94093 LenC2= 16278 LenP2D= 48297.</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= 298 RedAO= T EigKep= 6.46D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45.</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">-1773.66588820551</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.84252155253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.823366652987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1773.76943503605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.926913483527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.18962096090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.420185924848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.29059579583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100974834931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31367834828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023082552449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31626004682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002581698537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31674950479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000489457972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31688721146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137706669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31689350709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006295628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695192453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058417447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31694566212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006262411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695443905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008776929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695774054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003301492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695914300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001402456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695915818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695915951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695915985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695915969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1774.31695915977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-1774.31695916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.767041925292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.180347318364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.135443037168e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      289120 IEndB=      289120 NGot=   402653184 MDV=   402469807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402469807 LenY=   402380562</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652432 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.62D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.28D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.07D+00 9.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 4.86D-04 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.00D-07 2.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.17D-11 2.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.98D-15 3.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 649 with 138 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 259.34 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">297.764 -19.357 247.040 11.792 -24.550 233.210</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">495.766 -42.757 450.944 36.737 -83.651 529.178</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">PT8555S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 01:00:47 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-88.11067 -76.51295 -18.81595 -18.81404 -18.79348 -18.79334 -18.77139 -9.97475 -9.97473 -9.97444 -9.97400 -9.95762 -9.94501 -9.94274 -9.91357 -9.91286 -9.91204 -9.91018 -9.90992 -9.90906 -9.90735 -9.90709 -9.90672 -9.89794 -7.71092 -6.48267 -5.73468 -5.72964 -5.71998 -4.69939 -4.69902 -4.69799 -0.99100 -0.97207 -0.96458 -0.95214 -0.90240 -0.78064 -0.77788 -0.75604 -0.69321 -0.69205 -0.69160 -0.67579 -0.66154 -0.63555 -0.63313 -0.62894 -0.59362 -0.56427 -0.55482 -0.54206 -0.53014 -0.51979 -0.49506 -0.47104 -0.46241 -0.44855 -0.44044 -0.43804 -0.43055 -0.42415 -0.41470 -0.41032 -0.40702 -0.40670 -0.38970 -0.38899 -0.38726 -0.38181 -0.37721 -0.37666 -0.37207 -0.35596 -0.34963 -0.34149 -0.33743 -0.33292 -0.32817 -0.32465 -0.32123 -0.32053 -0.31729 -0.30311 -0.29731 -0.29405 -0.28305 -0.28116 -0.27790 -0.26759 -0.25727 -0.25488 -0.23350 -0.22282 -0.22168 -0.19755 -0.19119</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.11407 -0.04787 -0.04142 -0.03628 -0.03515 -0.02840 -0.01468 -0.00739 0.02968 0.04071 0.04542 0.06766 0.08939 0.09489 0.09980 0.10042 0.10696 0.10854 0.11238 0.12946 0.13396 0.13518 0.13873 0.14100 0.14563 0.14900 0.15122 0.15589 0.15738 0.15992 0.16504 0.16759 0.16962 0.17233 0.17589 0.17984 0.18574 0.19189 0.19682 0.20346 0.21744 0.22380 0.22461 0.23381 0.24158 0.24548 0.25135 0.25351 0.25891 0.26434 0.26798 0.27008 0.27656 0.28731 0.28760 0.29023 0.30441 0.31725 0.31881 0.32271 0.33246 0.33900 0.34067 0.34240 0.35113 0.35549 0.35912 0.36197 0.37059 0.37261 0.37699 0.38039 0.38502 0.39001 0.39536 0.40016 0.40203 0.40603 0.41207 0.41400 0.41613 0.42747 0.42981 0.43565 0.43987 0.45135 0.45710 0.46694 0.47286 0.48787 0.49084 0.49687 0.50267 0.51621 0.53765 0.55298 0.57979 0.58400 0.59714 0.60654 0.60732 0.61119 0.61804 0.62141 0.62361 0.63430 0.64269 0.66204 0.66863 0.68565 0.69519 0.69948 0.70721 0.72591 0.76194 0.77549 0.78568 0.81045 0.81735 0.82193 0.83312 0.84043 0.85587 0.86846 0.87653 0.90158 0.90648 0.91737 0.92369 0.94150 0.94305 0.94864 0.97639 0.98523 0.98781 1.00526 1.01216 1.02793 1.03859 1.04950 1.05326 1.06663 1.07949 1.09083 1.09750 1.10398 1.10913 1.12639 1.13099 1.14582 1.15217 1.18481 1.18904 1.19254 1.20487 1.21887 1.24335 1.25429 1.26050 1.28342 1.31638 1.34123 1.44766 1.46068 1.52489 1.67633 1.75556 1.77587 1.79323 4.64375 4.71796 4.78420 5.13723 5.14390 5.23851 6.25103 7.36368 22.25518 22.26334 22.47480 22.51484 22.52419 22.53172 22.53697 22.57630 22.57960 22.61487 22.62278 22.63069 22.63463 22.65894 22.65999 22.76507 22.76631 41.45680 41.50463 41.54635 41.55733 41.56425 166.61159 191.59415</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">S P O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.021912 0.972900 -0.533944 -0.526833 -0.566992 -0.287371 -0.271805 -0.354749 -0.609766 -0.652168 0.238185 0.263841 0.202806 0.197334 -0.270541 -0.321638 -0.329928 -0.324572 -0.236096 -0.237882 -0.214564 -0.215211 -0.501631 -0.512922 0.306227 0.215975 0.253491 0.232176 0.226795 0.241468 0.226450 0.258129 0.271465 0.255070 0.253914 0.232313 0.232650 0.231454 0.231319 0.229407 0.226842 0.235058 0.242471 0.227355 0.241606</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S P O O O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.021912 0.972900 -0.533944 -0.526833 -0.566992 -0.287371 -0.271805 -0.048522 0.091876 0.042545 0.238185 0.263841 0.202806 0.197334 -0.012412 -0.050173 -0.074858 -0.070658 -0.003784 -0.005232 0.016890 0.016108 0.189676 0.198510</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">8.21578571e-01 -1.12591480e-01 2.03603267e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97763864e+02 -1.93571046e+01 2.47040251e+02 1.17924109e+01 -2.45498061e+01 2.33209734e+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">-12.9670 -10.4988 0.0009 0.0011 0.0014 4.1935 11.4993 19.5037 23.6799</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-7.7587 17.9940 22.4323 24.9264 43.4097 46.3301 52.7123 63.6946 70.0173 81.3846 106.8827 117.4594 125.6907 158.7127 162.8593 189.7953 198.3344 217.3657 220.6225 232.8786 242.0781 250.0275 256.4012 278.6737 286.1418 305.2943 317.5850 326.4000 348.7778 366.1012 401.2730 416.1205 431.7776 445.6858 472.1960 487.3679 516.6719 522.2282 543.0214 548.6850 556.3487 583.7399 586.4384 610.9324 639.0835 707.9273 710.9371 721.0300 727.6147 759.8191 760.5798 823.9923 826.1416 848.9278 850.6140 880.8847 927.9029 936.4237 937.9664 949.4130 966.9997 972.5634 973.6736 973.9658 1020.7041 1035.6554 1038.3426 1059.0058 1079.0316 1082.4673 1110.5170 1119.8438 1135.5884 1151.6154 1152.4663 1157.2316 1157.9678 1160.2832 1167.0134 1168.8483 1234.8945 1242.0490 1256.8000 1262.6303 1267.2872 1313.3152 1375.8880 1378.2494 1385.2129 1402.6858 1421.3184 1423.6290 1442.8035 1444.5698 1455.0047 1457.4295 1459.3001 1463.4920 1471.4848 1474.0416 1476.0855 1476.9386 1477.5140 1480.8533 1579.1615 1579.2995 1601.9726 1604.8175 2979.9055 2983.3996 2984.5549 2997.3759 3049.2355 3071.7728 3079.6577 3090.0873 3094.5753 3100.8184 3104.9732 3114.3090 3121.9940 3138.9684 3139.4645 3151.3415 3154.7135 3164.5708 3167.0030 3176.6515 3178.1876</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.9010 5.5595 4.7125 3.6709 4.1317 4.5721 3.2297 5.9321 3.1590 5.5677 5.5172 5.7050 5.4155 5.6908 5.2409 4.4912 3.1532 1.4556 1.4245 1.7666 1.6068 1.3801 1.7300 4.0047 4.8093 4.7922 5.0389 2.9303 5.5184 7.5379 2.9367 5.4412 5.2839 4.7910 4.1983 5.5273 5.7936 5.6325 4.9324 4.0768 4.2834 5.5293 5.9898 8.5474 8.5049 4.1303 4.4060 5.6754 5.9871 1.2616 1.2668 6.4370 6.6179 1.4366 1.4688 2.7257 1.1617 1.3745 1.3633 1.3740 8.4639 1.4514 1.8298 2.4886 12.9823 2.0707 2.1501 1.3757 2.8548 2.6333 1.2463 1.2381 2.3833 1.8547 1.3794 1.4594 1.5313 1.8036 1.1003 1.2639 3.1967 3.2002 1.2132 1.5425 1.5236 1.4186 10.0362 9.1509 1.2075 1.1999 1.6321 1.6468 1.6170 1.6124 1.0583 1.0504 1.0515 1.0435 1.1414 1.3701 1.0707 1.6949 1.6634 1.0484 7.2717 7.3250 6.4576 6.4144 1.0370 1.0293 1.0358 1.0284 1.0882 1.0974 1.0981 1.1052 1.1008 1.1000 1.1048 1.1042 1.1049 1.0855 1.0857 1.0901 1.0900 1.0947 1.0948 1.1008 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0001 0.0011 0.0014 0.0013 0.0046 0.0058 0.0053 0.0142 0.0091 0.0217 0.0371 0.0464 0.0504 0.0845 0.0819 0.0953 0.0731 0.0405 0.0409 0.0564 0.0555 0.0508 0.0670 0.1832 0.2320 0.2632 0.2994 0.1839 0.3955 0.5953 0.2786 0.5551 0.5804 0.5607 0.5515 0.7735 0.9112 0.9050 0.8569 0.7231 0.7811 1.1101 1.2137 1.8796 2.0466 1.2196 1.3121 1.7384 1.8675 0.4291 0.4318 2.5750 2.6612 0.6100 0.6261 1.2461 0.5893 0.7101 0.7067 0.7297 4.6631 0.8089 1.0220 1.3909 7.9690 1.3086 1.3658 0.9090 1.9583 1.8179 0.9056 0.9148 1.8108 1.4493 1.0794 1.1515 1.2098 1.4306 0.8829 1.0173 2.8722 2.9087 1.1291 1.4489 1.4417 1.4416 11.1940 10.2417 1.3651 1.3910 1.9426 1.9664 1.9832 1.9824 1.3200 1.3145 1.3193 1.3168 1.4561 1.7539 1.3745 2.1783 2.1396 1.3546 10.6842 10.7643 9.7641 9.7332 5.4252 5.3979 5.4361 5.4440 5.9615 6.1010 6.1363 6.2177 6.2111 6.2314 6.2753 6.3100 6.3452 6.3017 6.3049 6.3784 6.3913 6.4593 6.4699 6.5447 6.5502</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">3.6066 1.1455 0.2221 0.7079 2.8693 0.2223 1.5882 1.4847 2.3934 4.7403 5.6237 0.5336 1.7174 2.2775 1.0227 6.5434 1.2463 2.9251 1.8390 1.5154 2.4067 2.4936 1.2535 4.2160 5.1710 4.8463 3.8355 0.4996 6.4209 28.1023 6.3425 23.5382 11.9980 10.2809 36.1672 92.4907 19.7021 33.1306 2.6333 15.7033 6.5000 4.5137 16.8535 46.0688 49.8658 2.1140 6.4272 46.0439 51.5267 75.3785 123.3870 49.5390 141.6689 1.9265 2.0446 2.6247 4.7494 2.3633 4.7122 0.4567 23.7834 3.3674 10.2613 15.2403 63.1566 17.1987 28.4546 60.3064 48.1851 47.2892 0.8065 2.2480 3.5408 39.9087 8.3115 11.0271 15.3183 24.1939 8.3127 10.9678 51.5064 176.6785 36.6469 7.4494 8.4470 2.5272 20.3497 36.6659 24.0751 14.9445 19.0543 22.8817 10.1008 10.5975 19.0126 7.0233 21.0499 2.3624 47.0211 22.1264 5.5421 40.0101 118.0953 27.6110 5.8699 7.7639 8.4166 38.5749 12.1852 52.0674 29.7033 46.4476 0.5737 16.3336 28.4510 17.3852 9.6647 23.4282 25.8153 31.5935 31.4533 2.2695 2.5914 12.7162 13.1103 8.0738 10.2210 15.4808 12.3638</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">16 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
