<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264085</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</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="P"
                        id="a1"
                        x3="-3.32359"
                        y3="0.84918"
                        z3="-0.02113"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.43443"
                        y3="-1.76241"
                        z3="-0.02977"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.29245"
                        y3="-0.32251"
                        z3="-0.01241"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.91605"
                        y3="0.22308"
                        z3="1.29408"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.89711"
                        y3="0.25262"
                        z3="-1.31512"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.41424"
                        y3="-0.0015"
                        z3="1.43693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.39303"
                        y3="0.03161"
                        z3="-1.48474"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21646"
                        y3="-0.08927"
                        z3="0.00121"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.99027"
                        y3="-0.07671"
                        z3="-0.04375"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72276"
                        y3="1.21925"
                        z3="0.01954"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.10312"
                        y3="-1.17395"
                        z3="-0.00443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10285"
                        y3="1.43651"
                        z3="0.03206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.48342"
                        y3="-0.95292"
                        z3="0.00814"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.98576"
                        y3="0.35146"
                        z3="0.02639"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6639"
                        y3="1.29841"
                        z3="1.40239"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.39905"
                        y3="-0.27781"
                        z3="2.14338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.36776"
                        y3="-0.22902"
                        z3="-2.16795"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.64357"
                        y3="1.33008"
                        z3="-1.39542"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.65361"
                        y3="-1.07766"
                        z3="1.47939"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.78084"
                        y3="0.43226"
                        z3="2.38586"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7459"
                        y3="0.48684"
                        z3="-2.42881"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.63161"
                        y3="-1.04327"
                        z3="-1.55505"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.56474"
                        y3="0.21541"
                        z3="-0.9290"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5782"
                        y3="0.1965"
                        z3="0.83871"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.8711"
                        y3="-1.16133"
                        z3="-0.05443"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.37596"
                        y3="-2.01418"
                        z3="-0.03934"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0447"
                        y3="2.0711"
                        z3="0.0241"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.70645"
                        y3="-2.19314"
                        z3="-0.01873"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.49103"
                        y3="2.45312"
                        z3="0.04627"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1667"
                        y3="-1.80022"
                        z3="0.00365"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.06006"
                        y3="0.52286"
                        z3="0.03617"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C12H17OP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.10156099999995</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/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/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-26736.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=000264085.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">000264085</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">31 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">30.9737634 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 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="31">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 7 9 3 26 4 5 8 6 15 16 7 17 18 19 20 21 22 10 11 23 24 25 12 27 13 28 14 29 14 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9174 1.9174 1.9067 1.447 0.9747 1.5471 1.5471 1.5269 1.5216 1.1098 1.1133 1.5216 1.1133 1.1098 1.1033 1.1059 1.1059 1.1033 1.4032 1.401 1.095 1.095 1.0912 1.3971 1.0888 1.3979 1.0938 1.3989 1.0883 1.3979 1.0885 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 6 7 3 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 1 1 1 5 5 21 3 3 10 1 1 1 23 23 24 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">7 9 9 26 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 11 23 24 25 24 25 25 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">99.2715 102.0133 102.0117 110.6075 108.7541 108.7525 104.4232 114.9897 109.6901 109.692 115.0936 109.4232 107.36 110.9498 108.6143 104.8309 115.094 107.3596 109.4241 108.6144 110.9492 104.8306 109.2735 111.0459 108.7391 111.1741 110.4295 106.1191 109.2743 108.7385 111.0452 110.4293 111.1741 106.1199 119.9432 120.473 119.5838 109.7932 109.7923 112.7881 107.6543 108.3331 108.3326 120.1025 120.3284 119.5691 120.162 119.4704 120.3676 120.1852 119.8485 119.9664 120.1641 119.7813 120.0546 119.8024 120.0665 120.131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 26 26 26 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">4 19 20 4 19 20 5 21 22 5 21 22 23 24 25 23 24 25 4 5 8 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">54.5945 -68.3994 175.1986 159.0913 36.0975 -80.3045 -54.5937 -175.1977 68.4002 -159.0918 80.3042 -36.0979 -172.0431 69.7886 -51.1266 -69.7047 172.127 51.2118 62.9442 -62.9595 179.9916 -63.7925 170.4915 57.2505 58.404 -67.312 179.447 -177.4262 56.8578 -56.3832 63.7946 -57.2484 -170.4893 -58.4028 -179.4458 67.3134 177.4285 56.3855 -56.8554 179.9912 -0.0099 -63.6097 116.3893 63.593 -116.4081 -59.4489 63.4686 -179.0149 65.475 -171.6075 -54.091 -179.806 -56.8885 60.628 59.447 179.0126 -63.4701 179.8038 -60.6305 56.8867 -65.4778 54.0878 171.6051 179.999 -0.0011 0.0 179.9999 -179.9991 0.0017 -0.0001 -179.9993 0.0 179.9999 -180.0 0.0 0.0003 -179.9995 179.9995 -0.0003 0.0002 179.9998 -179.9997 -0.0001 -0.0004 -180.0 179.9995 -0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 36929 LenC2= 6974 LenP2D= 22998.</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= 182 RedAO= T EigKep= 8.76D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 5 out of a maximum of 186</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="87">0.00230 0.00410 0.00425 0.00627 0.00642 0.01070 0.01391 0.01994 0.02066 0.02086 0.02096 0.02107 0.02109 0.02113 0.02116 0.02117 0.02553 0.03896 0.04238 0.04759 0.04797 0.04999 0.05476 0.05757 0.05834 0.06330 0.06933 0.07231 0.07619 0.08404 0.08556 0.08617 0.09038 0.09091 0.09304 0.10120 0.12108 0.12145 0.14126 0.15576 0.15731 0.15970 0.16000 0.16000 0.16000 0.16000 0.16001 0.16143 0.16163 0.17082 0.18244 0.18578 0.19268 0.20050 0.21998 0.22033 0.23647 0.26155 0.27411 0.27466 0.28888 0.30054 0.32086 0.32250 0.32435 0.32622 0.32671 0.33039 0.33187 0.33321 0.33457 0.34241 0.34268 0.34587 0.34802 0.34965 0.34996 0.35031 0.35352 0.39162 0.41628 0.42079 0.45513 0.45872 0.45930 0.49436 0.52368</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.16394822D-06.</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">0.00163007 0.00000185 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">3.62205 3.62180 3.60401 2.80474 1.87041 2.95274 2.95294 2.90094 2.92425 2.09183 2.09029 2.92432 2.09032 2.09172 2.09898 2.08809 2.08808 2.09888 2.68189 2.67622 2.08544 2.08542 2.08944 2.66774 2.07340 2.67155 2.06464 2.67263 2.07105 2.67023 2.07153 2.07090 1.65232 1.73475 1.73490 1.89126 1.90477 1.90469 1.84985 1.96477 1.91778 1.91834 1.99866 1.90062 1.87352 1.90492 1.91461 1.86694 1.99818 1.87346 1.90088 1.91450 1.90533 1.86694 1.93415 1.91514 1.89039 1.94357 1.91434 1.86422 1.93424 1.89060 1.91540 1.91437 1.94287 1.86436 2.09433 2.11538 2.07347 1.91015 1.91051 1.94830 1.88742 1.90322 1.90323 2.10756 2.09842 2.07720 2.10221 2.06881 2.11217 2.09718 2.09001 2.09599 2.10267 2.08721 2.09331 2.08327 2.09884 2.10107 1.01853 -1.13499 3.11919 2.76996 0.61644 -1.41256 -1.01900 -3.11987 1.13388 -2.77029 1.41202 -0.61742 -2.94660 1.27087 -0.83799 -1.26452 2.95295 0.84409 1.07869 -1.07496 -3.14004 -1.12058 3.02483 1.00947 0.99695 -1.14082 3.12700 3.14122 1.00344 -1.01192 1.12049 -1.00906 -3.02453 -0.99709 -3.12664 1.14108 -3.14104 1.01260 -1.00287 3.13742 -0.00530 -1.08997 2.05050 1.08143 -2.06129 -1.10284 1.03422 3.09399 1.03260 -3.11352 -1.05375 3.07285 -1.07327 0.98650 1.10345 -3.09306 -1.03352 -3.07274 -0.98606 1.07348 -1.03231 1.05437 3.11391 3.14085 -0.00077 0.00036 -3.14127 -3.14076 0.00096 -0.00028 3.14144 -0.00022 3.14134 3.14141 -0.00022 0.00005 -3.14155 3.14152 -0.00009 -0.00002 3.14153 -3.14157 -0.00003 0.00010 -3.14145 -3.14148 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">0.00004 0.00004 -0.00008 -0.00038 -0.00012 -0.00025 -0.00025 0.00040 -0.00017 -0.00002 0.00011 -0.00015 0.00011 -0.00002 0.00010 -0.00003 -0.00003 0.00011 0.00017 0.00010 0.00000 0.00000 0.00007 0.00016 0.00001 0.00018 0.00001 0.00010 0.00003 0.00015 0.00003 0.00004 -0.00006 0.00001 0.00000 0.00011 -0.00007 -0.00008 0.00005 0.00006 0.00001 0.00003 0.00005 0.00004 -0.00010 0.00000 0.00006 -0.00006 0.00005 -0.00010 0.00005 0.00006 -0.00001 -0.00006 -0.00004 -0.00009 0.00005 0.00009 0.00000 -0.00001 -0.00005 0.00005 -0.00008 0.00001 0.00009 -0.00001 0.00006 0.00000 -0.00006 -0.00005 -0.00005 -0.00001 0.00005 0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00007 0.00001 0.00011 -0.00005 -0.00011 0.00000 0.00004 -0.00002 0.00009 -0.00007 -0.00011 -0.00001 0.00004 0.00000 0.00010 -0.00004 -0.00008 0.00002 0.00000 0.00000 -0.00005 -0.00005 0.00006 0.00006 0.00000 -0.00008 -0.00003 0.00009 0.00001 0.00005 0.00005 -0.00003 0.00001 0.00000 0.00004 0.00008 -0.00004 -0.00001 0.00004 -0.00009 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00001 0.00002 0.00004 0.00001 0.00007 -0.00006 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00018 -0.00003 -0.00003 -0.00021 -0.00018 -0.00017 0.00028 -0.00007 0.00009 0.00007 -0.00023 0.00000 0.00002 0.00003 0.00001 0.00020 -0.00022 0.00002 -0.00001 0.00001 0.00003 0.00020 0.00004 0.00001 0.00002 -0.00010 -0.00007 0.00010 0.00005 0.00002 0.00001 -0.00008 -0.00011 0.00010 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00038 -0.00028 -0.00043 -0.00037 -0.00028 -0.00043 0.00039 0.00044 0.00029 0.00039 0.00044 0.00030 -0.00010 -0.00006 -0.00008 0.00008 0.00011 0.00010 -0.00019 0.00012 -0.00003 0.00120 0.00132 0.00108 0.00081 0.00094 0.00069 0.00092 0.00104 0.00080 -0.00117 -0.00106 -0.00130 -0.00079 -0.00067 -0.00091 -0.00090 -0.00078 -0.00102 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00009 -0.00012 -0.00009 -0.00024 -0.00026 -0.00024 0.00003 0.00000 0.00003 0.00005 0.00006 0.00008 -0.00007 -0.00006 -0.00004 0.00019 0.00020 0.00022 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">0.00030 0.00026 -0.00027 -0.00081 -0.00040 -0.00078 -0.00082 0.00100 -0.00057 0.00000 0.00032 -0.00053 0.00031 -0.00001 0.00023 -0.00021 -0.00021 0.00032 0.00025 0.00012 -0.00013 -0.00013 0.00007 0.00024 -0.00006 0.00023 0.00002 0.00006 0.00000 0.00021 -0.00002 0.00003 -0.00114 0.00019 0.00011 0.00110 -0.00084 -0.00087 -0.00038 0.00018 0.00084 0.00100 0.00061 0.00068 -0.00078 0.00043 0.00043 -0.00154 0.00052 -0.00073 0.00073 0.00048 0.00037 -0.00154 -0.00066 -0.00142 0.00089 0.00071 0.00065 -0.00013 -0.00082 0.00091 -0.00135 0.00073 0.00071 -0.00014 0.00026 -0.00002 -0.00024 -0.00017 -0.00021 -0.00036 0.00042 0.00016 0.00019 0.00015 -0.00001 -0.00014 0.00017 0.00011 -0.00028 -0.00002 0.00009 -0.00007 -0.00003 0.00009 -0.00006 -0.00003 0.00002 0.00001 0.00206 0.00259 0.00302 0.00198 0.00251 0.00294 -0.00224 -0.00322 -0.00283 -0.00224 -0.00322 -0.00283 0.00028 0.00000 0.00013 -0.00083 -0.00112 -0.00098 0.00015 0.00103 0.00050 -0.00038 -0.00187 0.00001 -0.00195 -0.00344 -0.00157 0.00009 -0.00141 0.00047 0.00013 -0.00029 0.00153 0.00169 0.00127 0.00309 -0.00025 -0.00067 0.00115 0.00054 0.00059 -0.00023 -0.00018 0.00126 0.00132 -0.00043 -0.00223 -0.00154 0.00120 -0.00059 0.00010 -0.00017 -0.00196 -0.00127 0.00090 0.00198 0.00270 0.00067 0.00175 0.00247 -0.00071 0.00038 0.00110 -0.00002 -0.00005 -0.00007 -0.00010 0.00000 0.00005 0.00005 0.00010 0.00003 0.00004 0.00006 0.00006 0.00001 0.00000 -0.00004 -0.00005 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00005 -0.00005 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">0.00031 0.00028 -0.00023 -0.00080 -0.00033 -0.00085 -0.00088 0.00101 -0.00058 -0.00001 0.00030 -0.00054 0.00030 -0.00002 0.00023 -0.00016 -0.00016 0.00030 0.00023 0.00012 -0.00011 -0.00011 0.00007 0.00021 -0.00004 0.00021 0.00001 0.00006 0.00000 0.00018 -0.00001 0.00003 -0.00095 0.00016 0.00008 0.00089 -0.00102 -0.00104 -0.00010 0.00011 0.00093 0.00107 0.00038 0.00067 -0.00076 0.00046 0.00044 -0.00134 0.00029 -0.00071 0.00073 0.00049 0.00040 -0.00134 -0.00063 -0.00141 0.00091 0.00061 0.00058 -0.00003 -0.00077 0.00093 -0.00134 0.00065 0.00061 -0.00004 0.00023 0.00001 -0.00024 -0.00016 -0.00018 -0.00034 0.00037 0.00015 0.00018 0.00015 0.00000 -0.00015 0.00016 0.00010 -0.00026 -0.00001 0.00007 -0.00006 -0.00003 0.00008 -0.00005 -0.00003 0.00002 0.00001 0.00168 0.00231 0.00259 0.00161 0.00223 0.00252 -0.00185 -0.00278 -0.00253 -0.00185 -0.00278 -0.00253 0.00019 -0.00006 0.00005 -0.00075 -0.00100 -0.00089 -0.00005 0.00114 0.00047 0.00082 -0.00055 0.00108 -0.00114 -0.00251 -0.00088 0.00100 -0.00037 0.00126 -0.00104 -0.00134 0.00024 0.00090 0.00060 0.00218 -0.00116 -0.00146 0.00012 0.00054 0.00057 -0.00024 -0.00021 0.00128 0.00131 -0.00053 -0.00234 -0.00163 0.00097 -0.00085 -0.00014 -0.00014 -0.00196 -0.00124 0.00095 0.00204 0.00278 0.00060 0.00169 0.00243 -0.00051 0.00058 0.00132 -0.00003 -0.00005 -0.00006 -0.00008 0.00001 0.00005 0.00004 0.00008 0.00003 0.00004 0.00005 0.00006 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00004 0.00002 0.00003 -0.00005 -0.00006 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">3.62236 3.62208 3.60378 2.80394 1.87008 2.95189 2.95206 2.90194 2.92367 2.09182 2.09060 2.92377 2.09062 2.09170 2.09921 2.08793 2.08791 2.09918 2.68212 2.67634 2.08534 2.08531 2.08950 2.66795 2.07335 2.67176 2.06466 2.67268 2.07105 2.67041 2.07152 2.07093 1.65136 1.73491 1.73498 1.89214 1.90375 1.90364 1.84975 1.96488 1.91871 1.91942 1.99904 1.90129 1.87276 1.90538 1.91505 1.86559 1.99848 1.87275 1.90161 1.91499 1.90573 1.86560 1.93352 1.91373 1.89130 1.94418 1.91492 1.86419 1.93347 1.89154 1.91406 1.91502 1.94348 1.86432 2.09456 2.11539 2.07323 1.90999 1.91032 1.94796 1.88779 1.90337 1.90341 2.10772 2.09842 2.07705 2.10237 2.06890 2.11191 2.09717 2.09009 2.09593 2.10264 2.08728 2.09326 2.08324 2.09887 2.10107 1.02021 -1.13269 3.12178 2.77157 0.61867 -1.41005 -1.02085 -3.12265 1.13135 -2.77214 1.40924 -0.61994 -2.94641 1.27081 -0.83794 -1.26527 2.95195 0.84321 1.07865 -1.07382 -3.13957 -1.11976 3.02428 1.01055 0.99581 -1.14333 3.12612 -3.14097 1.00307 -1.01066 1.11945 -1.01040 -3.02429 -0.99618 -3.12603 1.14326 3.14099 1.01114 -1.00274 3.13796 -0.00473 -1.09021 2.05029 1.08271 -2.05998 -1.10337 1.03188 3.09236 1.03356 -3.11438 -1.05389 3.07271 -1.07522 0.98526 1.10439 -3.09102 -1.03074 -3.07214 -0.98437 1.07591 -1.03282 1.05495 3.11523 3.14083 -0.00082 0.00030 -3.14135 -3.14075 0.00101 -0.00024 3.14151 -0.00019 3.14138 3.14146 -0.00016 0.00007 -3.14155 3.14149 -0.00012 0.00001 3.14157 -3.14156 0.00000 0.00005 -3.14150 -3.14152 0.00011</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">0.000403 0.000075 0.009284 0.001630</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">-3.044847e-06</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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 7 9 3 26 4 5 8 6 15 16 7 17 18 19 20 21 22 10 11 23 24 25 12 27 13 28 14 29 14 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9167 1.9166 1.9072 1.4842 0.9898 1.5625 1.5626 1.5351 1.5474 1.1069 1.1061 1.5475 1.1061 1.1069 1.1107 1.105 1.105 1.1107 1.4192 1.4162 1.1036 1.1036 1.1057 1.4117 1.0972 1.4137 1.0926 1.4143 1.096 1.413 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 6 7 3 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 1 1 1 5 5 21 3 3 10 1 1 1 23 23 24 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">7 9 9 26 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 11 23 24 25 24 25 25 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">94.6708 99.3937 99.4023 108.3611 109.1351 109.1305 105.9885 112.5729 109.8808 109.913 114.515 108.8975 107.3446 109.144 109.6988 106.9676 114.4874 107.3412 108.9126 109.6925 109.1672 106.9678 110.8187 109.7295 108.3116 111.3582 109.6838 106.8117 110.8237 108.3236 109.7442 109.6852 111.3184 106.8199 119.9965 121.2023 118.8012 109.4434 109.464 111.6292 108.1411 109.0467 109.0469 120.7546 120.2306 119.0149 120.4475 118.5339 121.0186 120.1598 119.749 120.0912 120.474 119.5882 119.9377 119.3629 120.255 120.3822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 26 26 26 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">4 19 20 4 19 20 5 21 22 5 21 22 23 24 25 23 24 25 4 5 8 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">58.3575 -65.0302 178.7164 158.7071 35.3194 -80.934 -58.3843 -178.7555 64.9666 -158.7261 80.9026 -35.3753 -168.8277 72.8156 -48.0131 -72.4516 169.1918 48.363 61.8044 -61.5908 -179.911 -64.2045 173.31 57.8382 57.1211 -65.3644 179.1638 -180.0215 57.493 -57.9788 64.1994 -57.8147 -173.2926 -57.1288 -179.143 65.3791 180.0319 58.0177 -57.4602 179.761 -0.3035 -62.4504 117.485 61.9614 -118.1032 -63.1882 59.2566 177.2728 59.1635 -178.3917 -60.3755 176.0614 -61.4938 56.5224 63.2229 -177.2193 -59.2164 -176.0548 -56.497 61.5059 -59.1468 60.4111 178.4139 179.9577 -0.0443 0.0207 -179.9813 -179.9522 0.0548 -0.016 179.991 -0.0124 179.9855 179.9896 -0.0125 0.003 -179.9978 179.9959 -0.0049 -0.0009 179.9963 -179.9988 -0.0015 0.0056 -179.9917 -179.9936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="P"
                                 id="a1"
                                 x3="-3.323594"
                                 y3="0.849178"
                                 z3="-0.021127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.434434"
                                 y3="-1.762407"
                                 z3="-0.029768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.292447"
                                 y3="-0.322506"
                                 z3="-0.012411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.916047"
                                 y3="0.223084"
                                 z3="1.294079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.897107"
                                 y3="0.252624"
                                 z3="-1.31512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.414235"
                                 y3="-0.0015"
                                 z3="1.436933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.393033"
                                 y3="0.031608"
                                 z3="-1.484744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.21646"
                                 y3="-0.089269"
                                 z3="0.00121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.990267"
                                 y3="-0.076709"
                                 z3="-0.043746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.722759"
                                 y3="1.21925"
                                 z3="0.01954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.103122"
                                 y3="-1.173953"
                                 z3="-0.004429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.102851"
                                 y3="1.436507"
                                 z3="0.032064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.483417"
                                 y3="-0.952918"
                                 z3="0.008135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.985757"
                                 y3="0.351461"
                                 z3="0.026394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.663895"
                                 y3="1.298405"
                                 z3="1.402394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.399045"
                                 y3="-0.277806"
                                 z3="2.143383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.367761"
                                 y3="-0.229016"
                                 z3="-2.167951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.643574"
                                 y3="1.330076"
                                 z3="-1.395417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.653614"
                                 y3="-1.077657"
                                 z3="1.479394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.780839"
                                 y3="0.432261"
                                 z3="2.385857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.745895"
                                 y3="0.486839"
                                 z3="-2.428806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.631613"
                                 y3="-1.043266"
                                 z3="-1.555047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.564735"
                                 y3="0.215411"
                                 z3="-0.929003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.578204"
                                 y3="0.196504"
                                 z3="0.838705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.871103"
                                 y3="-1.161329"
                                 z3="-0.054434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.375958"
                                 y3="-2.01418"
                                 z3="-0.039338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.044701"
                                 y3="2.071096"
                                 z3="0.024101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.706452"
                                 y3="-2.193138"
                                 z3="-0.018734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.491029"
                                 y3="2.453116"
                                 z3="0.046266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.166697"
                                 y3="-1.800224"
                                 z3="0.003654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.060055"
                                 y3="0.522859"
                                 z3="0.036165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H17OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.10156099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6910195 0.3093400 0.2997492</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.90202 -9.89924 -9.89923 -9.89602 -9.89528 -9.89405 -9.89321 -9.89070 -9.88728 -6.30745 -4.52494 -4.52439 -4.51770 -0.94332 -0.77817 -0.74144 -0.69138 -0.68890 -0.66990 -0.65419 -0.61619 -0.55898 -0.55349 -0.53574 -0.51215 -0.48586 -0.46317 -0.44199 -0.41407 -0.41331 -0.39258 -0.38791 -0.38049 -0.37714 -0.37073 -0.36573 -0.35600 -0.34568 -0.34386 -0.32163 -0.32005 -0.31317 -0.30159 -0.29394 -0.27855 -0.26260 -0.26206 -0.22566 -0.21851 -0.21179 -0.18847</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.02836 -0.02430 0.02304 0.03429 0.03995 0.06834 0.08447 0.10570 0.10680 0.11025 0.12066 0.12249 0.13751 0.13977 0.14357 0.14758 0.15651 0.16512 0.16786 0.17506 0.18026 0.18517 0.19185 0.19556 0.21818 0.21985 0.22114 0.22833 0.23301 0.23776 0.25583 0.25991 0.27023 0.28137 0.29277 0.29613 0.30276 0.30540 0.31008 0.32595 0.33000 0.34536 0.35077 0.35520 0.36772 0.37499 0.38342 0.38597 0.40660 0.41002 0.41807 0.42129 0.43080 0.43504 0.44067 0.46135 0.47532 0.48208 0.50183 0.50216 0.52165 0.52796 0.55945 0.56974 0.58784 0.60953 0.61652 0.63050 0.64400 0.65292 0.66296 0.66707 0.67929 0.73869 0.74761 0.79411 0.83558 0.86225 0.87363 0.90799 0.92421 0.94235 0.95777 0.96695 0.97237 0.97708 0.99739 1.04806 1.04920 1.05961 1.06797 1.08805 1.09083 1.12493 1.14099 1.15366 1.16226 1.17764 1.17949 1.23472 1.26340 1.29805 1.32483 1.36307 1.38945 1.39671 1.51547 1.79272 4.70715 4.77992 4.81999 6.45229 22.33436 22.52444 22.56881 22.57167 22.57810 22.61016 22.65055 22.67214 22.68762 22.70229 22.70629 22.80898 41.57240 166.84815</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-76.32963 -18.75646 -9.96083 -9.90273 -9.90273 -9.90202 -9.89924 -9.89923 -9.89602 -9.89528 -9.89405 -9.89321 -9.89070 -9.88728 -6.30745 -4.52494 -4.52439 -4.51770 -0.94332 -0.77817 -0.74144 -0.69138 -0.68890 -0.66990 -0.65419 -0.61619 -0.55898 -0.55349 -0.53574 -0.51215 -0.48586 -0.46317 -0.44199 -0.41407 -0.41331 -0.39258 -0.38791 -0.38049 -0.37714 -0.37073 -0.36573 -0.35600 -0.34568 -0.34386 -0.32163 -0.32005 -0.31317 -0.30159 -0.29394 -0.27855 -0.26260 -0.26206 -0.22566 -0.21851 -0.21179 -0.18847 -0.02836 -0.02430 0.02304 0.03429 0.03995 0.06834 0.08447 0.10570 0.10680 0.11025 0.12066 0.12249 0.13751 0.13977 0.14357 0.14758 0.15651 0.16512 0.16786 0.17506 0.18026 0.18517 0.19185 0.19556 0.21818 0.21985 0.22114 0.22833 0.23301 0.23776 0.25583 0.25991 0.27023 0.28137 0.29277 0.29613 0.30276 0.30540 0.31008 0.32595 0.33000 0.34536 0.35077 0.35520 0.36772 0.37499 0.38342 0.38597 0.40660 0.41002 0.41807 0.42129 0.43080 0.43504 0.44067 0.46135 0.47532 0.48208 0.50183 0.50216 0.52165 0.52796 0.55945 0.56974 0.58784 0.60953 0.61652 0.63050 0.64400 0.65292 0.66296 0.66707 0.67929 0.73869 0.74761 0.79411 0.83558 0.86225 0.87363 0.90799 0.92421 0.94235 0.95777 0.96695 0.97237 0.97708 0.99739 1.04806 1.04920 1.05961 1.06797 1.08805 1.09083 1.12493 1.14099 1.15366 1.16226 1.17764 1.17949 1.23472 1.26340 1.29805 1.32483 1.36307 1.38945 1.39671 1.51547 1.79272 4.70715 4.77992 4.81999 6.45229 22.33436 22.52444 22.56881 22.57167 22.57810 22.61016 22.65055 22.67214 22.68762 22.70229 22.70629 22.80898 41.57240 166.84815</array>
                     <matrix cols="182"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">0.74243 1.22698 0.95836 1.02417 0.98031 0.82785 1.82540 1.83779 1.82607 0.16750 0.16454 0.16763 0.50058 0.64464 0.50268 0.17573 0.63163 0.19857 1.13228 0.85947 0.93788 0.92691 1.08334 1.02881 1.35266 0.31434 0.30895 0.53948 1.17445 0.81379 0.74118 0.54473 0.91146 0.71012 0.89805 0.04369 -0.04936 0.00823 1.17427 0.81415 0.72121 0.63085 0.86360 0.92493 0.88153 0.06015 0.23519 0.15871 1.17427 0.81415 0.72121 0.63085 0.86423 0.92392 0.88191 0.06181 0.23241 0.15976 1.17425 0.81422 0.70421 0.78274 0.87333 0.90615 0.89974 0.11100 0.25745 0.24557 1.17425 0.81422 0.70421 0.78274 0.87299 0.90701 0.89923 0.11041 0.26017 0.24344 1.17436 0.81382 0.75474 0.40830 0.89949 0.93102 0.77159 -0.18266 -0.19419 0.21486 1.17420 0.81439 0.71375 0.81477 0.89330 0.91308 0.92931 0.21761 0.23456 0.24283 1.17433 0.81401 0.75082 0.51857 0.93445 0.93137 0.77358 0.10430 0.15160 0.24937 1.17436 0.81400 0.75179 0.55429 0.92261 0.95655 0.74845 0.00196 0.24750 0.23224 1.17438 0.81409 0.75382 0.52213 0.92450 0.94034 0.75937 0.00553 0.12603 0.24713 1.17438 0.81410 0.75446 0.51578 0.93339 0.93343 0.75486 0.04918 0.04536 0.25010 1.17439 0.81414 0.75504 0.52266 0.94153 0.91967 0.76103 0.14014 -0.02789 0.24539 0.51159 0.26105 0.50863 0.24552 0.50863 0.24552 0.51159 0.26108 0.51167 0.25948 0.50910 0.22407 0.50910 0.22408 0.51167 0.25946 0.50834 0.23970 0.50834 0.23968 0.51103 0.24816 0.49483 0.16847 0.52114 0.24512 0.51063 0.19280 0.52029 0.25262 0.52008 0.25239 0.52007 0.25057</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6085 -0.3701 -0.0156</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6507</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.3520 -92.5881 -92.4846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8064 0.1470 0.0490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4562 -2.7799 -2.6763 6.8064 0.1470 0.0490</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.1780 -20.8159 2.0511 52.4893 -25.3170 0.9140 14.9524 -3.1104 0.8300 0.2149</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4038.4483 -556.4935 -458.7004 81.4257 -11.6454 92.4177 0.7198 -14.4970 -0.9078 -807.7173 -805.7227 -182.7214 0.7230 -3.8803 1.1772</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="P"
                                 id="a1"
                                 x3="-3.352378"
                                 y3="0.944745"
                                 z3="-0.0184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.442038"
                                 y3="-1.848291"
                                 z3="-0.034462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.274718"
                                 y3="-0.373687"
                                 z3="-0.014267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.921326"
                                 y3="0.197363"
                                 z3="1.288526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.903542"
                                 y3="0.230859"
                                 z3="-1.310767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.452956"
                                 y3="-0.000928"
                                 z3="1.385346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.433681"
                                 y3="0.034868"
                                 z3="-1.433098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.239232"
                                 y3="-0.120076"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.996036"
                                 y3="-0.022265"
                                 z3="-0.041746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.735832"
                                 y3="1.209307"
                                 z3="0.015431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.162988"
                                 y3="-1.19352"
                                 z3="-0.000907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.124864"
                                 y3="1.460924"
                                 z3="0.029464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.554016"
                                 y3="-0.941625"
                                 z3="0.013244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.042049"
                                 y3="0.384357"
                                 z3="0.028421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.689885"
                                 y3="1.277489"
                                 z3="1.359936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.426532"
                                 y3="-0.296163"
                                 z3="2.145931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.397167"
                                 y3="-0.240845"
                                 z3="-2.173695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.671263"
                                 y3="1.312335"
                                 z3="-1.351558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.724781"
                                 y3="-1.077182"
                                 z3="1.346443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.817858"
                                 y3="0.38605"
                                 z3="2.353875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.785704"
                                 y3="0.445698"
                                 z3="-2.396549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.704756"
                                 y3="-1.042191"
                                 z3="-1.424731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.575522"
                                 y3="0.259836"
                                 z3="-0.937557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.5908"
                                 y3="0.24193"
                                 z3="0.849484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.826045"
                                 y3="-1.11476"
                                 z3="-0.051239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.410551"
                                 y3="-2.052059"
                                 z3="-0.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.041116"
                                 y3="2.058546"
                                 z3="0.016676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.77591"
                                 y3="-2.215148"
                                 z3="-0.012763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.490282"
                                 y3="2.494098"
                                 z3="0.041142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.256509"
                                 y3="-1.783154"
                                 z3="0.01241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.120641"
                                 y3="0.57789"
                                 z3="0.039241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H17OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.10156099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.033781 0.000000 3.348174 1.484204 0.000000 2.859484 2.482885 1.562521 0.000000 2.859484 2.482903 1.562629 2.599570 0.000000 1.916706 3.077726 2.615834 1.547444 3.118243 0.000000 1.916573 3.077192 2.615553 3.117829 1.547483 2.818737 0.000000 4.713498 2.411343 1.535110 2.535629 2.536218 3.945376 3.945591 0.000000 1.907161 4.906457 4.734458 4.291983 4.292202 2.916214 2.916297 6.236174 0.000000 5.095196 3.754266 2.559114 3.115332 3.111664 4.570260 4.567535 1.419194 6.843835 0.000000 5.915382 2.686264 2.571909 3.620799 3.626044 4.964968 4.968850 1.416195 7.254318 2.440554 0.000000 6.497953 4.865982 3.863272 4.421932 4.420105 5.923470 5.922005 2.460903 8.255540 1.411708 2.823508 0.000000 7.159446 4.097898 3.870725 4.790859 4.795576 6.233080 6.236822 2.456287 8.599513 2.816435 1.413722 2.440630 0.000000 7.415779 5.009562 4.383028 5.124249 5.125998 6.646411 6.647800 2.847991 9.047499 2.449357 2.453859 1.414293 1.413024 0.000000 3.016521 3.431658 2.187963 1.106949 2.876411 2.177938 3.519371 2.743075 4.711370 2.774246 4.012064 4.044269 4.974811 4.996180 0.000000 3.845095 2.676464 2.166914 1.106134 3.529031 2.184501 4.116756 2.722381 5.073590 3.388405 3.481347 4.492127 4.561769 4.991510 1.778630 0.000000 3.845022 2.676231 2.166972 3.528987 1.106149 4.117111 2.184466 2.723374 5.073715 3.383031 3.490414 4.489390 4.570081 4.994680 3.857146 4.320081 0.000000 3.016755 3.431741 2.188211 2.876759 1.106890 3.519905 2.178230 2.743747 4.711733 2.770087 4.017032 4.042262 4.979559 4.998079 2.711782 3.857407 1.778596 0.000000 2.518901 2.777126 2.889507 2.209133 3.476874 1.110732 3.007864 4.294498 2.863305 5.186202 5.071408 6.511126 6.420210 7.047217 3.112147 2.555606 4.302165 4.148004 0.000000 2.495103 4.042395 3.557086 2.183438 4.137426 1.104967 3.822575 4.717784 3.263461 5.184801 5.731393 6.471027 6.916795 7.243346 2.512140 2.495415 5.172198 4.381336 1.778940 0.000000 2.495148 4.041610 3.556925 4.137313 2.183487 3.822686 1.104962 4.718372 3.263381 5.181219 5.737220 6.469238 6.922703 7.245858 4.381269 5.172058 2.495219 2.512753 4.041394 4.750907 0.000000 2.518947 2.775345 2.888147 3.475469 2.208624 3.007352 1.110679 4.293579 2.864063 5.182869 5.073964 6.508820 6.422625 7.047416 4.146685 4.300755 2.555009 3.111951 2.771468 4.041104 1.778988 0.000000 2.501264 5.622494 5.417780 5.159543 4.686953 3.900551 3.188626 6.889410 1.103569 7.434082 7.929319 8.835975 9.257213 9.666762 5.493955 6.027365 5.347344 5.032982 3.889858 4.295831 3.153773 3.189656 0.000000 2.501540 5.626734 5.420865 4.690280 5.161124 3.192521 3.901340 6.892186 1.103555 7.437136 7.931261 8.838618 9.258928 9.668826 5.035068 5.351633 6.028806 5.494742 3.193914 3.158032 4.294975 3.892334 1.787196 0.000000 2.532654 4.444982 4.611413 4.331681 4.333952 2.989306 2.992421 6.146510 1.105682 6.961606 6.989658 8.358087 8.382097 8.994264 4.982177 4.985315 4.988337 4.984359 2.523932 3.474164 3.478290 2.528164 1.799109 1.799100 0.000000 3.571031 0.989778 2.026826 2.660614 2.658886 2.709441 2.706933 3.279629 4.120167 4.532102 3.675495 5.737304 5.087577 5.972641 3.685174 2.975540 2.972652 3.683949 2.148277 3.698904 3.695574 2.144080 4.846401 4.851583 3.541773 0.000000 4.532612 4.179203 2.765526 2.988777 2.980644 4.280564 4.274497 2.187676 6.385953 1.097196 3.440180 2.167792 3.913529 3.436371 2.326105 3.497481 3.486199 2.315413 5.077702 4.811593 4.803070 5.071862 6.922848 6.926469 6.670687 4.786608 0.000000 6.023644 2.248188 2.756094 3.845601 3.853210 4.974011 4.980017 2.162755 7.118203 3.424805 1.092563 3.915988 2.187281 3.448841 4.490318 3.632247 3.645512 4.497128 4.837213 5.785318 5.794037 4.842092 7.811808 7.813393 6.693141 3.190800 4.336502 0.000000 7.016127 5.858771 4.733127 5.127694 5.124021 6.584384 6.581377 3.450049 8.851923 2.174728 3.919439 1.095954 3.436427 2.180737 4.548972 5.249488 5.243822 4.544737 7.285936 7.041678 7.037491 7.282350 9.388215 9.391045 9.066073 6.685299 2.487713 5.011883 0.000000 8.083165 4.699233 4.745453 5.688664 5.695013 7.076596 7.081902 3.445279 9.418771 3.912626 2.175012 3.435833 1.096206 2.178154 5.970777 5.356672 5.367911 5.977073 7.142581 7.761094 7.769404 7.146581 10.086877 10.088169 9.107337 5.673732 5.009734 2.518060 4.345435 0.000000 8.481153 6.069200 5.478892 6.181495 6.183343 7.714039 7.715597 3.943862 10.134786 3.443282 3.447784 2.182423 2.182640 1.095871 5.999657 5.997770 6.001134 6.001657 8.123958 8.271282 8.274107 8.124329 10.745380 10.747294 10.090085 7.041327 4.339974 4.357865 2.515934 2.514353 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6585716 0.3041418 0.2921270</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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 36929 LenC2= 6946 LenP2D= 22894.</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= 182 RedAO= T EigKep= 9.45D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 178 179 179 179 MxSgAt= 31 MxSgA2= 31.</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">-882.759592921842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.859543550327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099950628485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.108362637474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248819087147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.112086164468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003723526994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119269670436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007183505968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119816217396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000546546960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119849616835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033399439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119855036218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005419383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814321926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040714292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814500675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814539167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814609623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814612346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814612736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814612792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.119814612789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-883.119814613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.797055941554e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.076846622686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.311576563007e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   402653184 MDV=   263863486</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863486 LenY=   263829921</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.32851355e-01 -1.45613192e-01 -6.12758523e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">15 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008033693 0.010823012 0.000060155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004778750 -0.019602151 -0.000180428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007309971 0.003868953 0.000129197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012709761 0.006129528 0.011555818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012876452 0.006467446 -0.011228928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010711960 -0.000623251 -0.004812748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010833365 -0.000794050 0.004644798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010398258 0.000649292 -0.000094884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004704997 0.002151611 0.000062677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003156135 0.004055818 0.000029655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001672 -0.012941308 -0.000166254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003025786 0.009559694 0.000129052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005478876 -0.005762282 -0.000025728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010846178 0.001613622 0.000104221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003144595 -0.000691493 -0.002071302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162940 0.000480549 -0.003930184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099636 0.000391859 0.003935197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003151677 -0.000758698 0.002013604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001162130 -0.004652535 -0.000697437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579365 0.001329648 -0.002158250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000598335 0.001278624 0.002179158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159022 -0.004648620 0.000580614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685706 0.002781510 -0.004968057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001777982 0.002669552 0.004993194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382964 -0.009875094 -0.000106449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012723663 -0.002539387 -0.000122184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003207968 0.004470838 0.000020668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859296 0.002103123 0.000024776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001910783 0.004945882 0.000068174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003353503 -0.003950128 -0.000019784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005544222 0.001068437 0.000051658</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019602151</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005490866</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125678623604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125917236928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238613324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125903294974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013941954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125924713187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021418213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126204016625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279303438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126203669873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000346752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126204363412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000693539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126204448244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126204463327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126204463738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126204463749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126204463781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-883.126204464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.792096269677e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.058947135933e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.302910466404e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   402653184 MDV=   263863486</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863486 LenY=   263829921</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-76.332595 -18.758448 -9.964796 -9.908173 -9.904269 -9.904234 -9.901696 -9.901665 -9.901200 -9.900561 -9.899576 -9.898720 -9.894722 -9.892603 -6.310331 -4.527661 -4.527182 -4.520959 -0.929188 -0.772507 -0.738271 -0.690038 -0.681859 -0.666875 -0.654085 -0.613606 -0.557824 -0.550756 -0.535397 -0.508472 -0.481804 -0.459297 -0.441551 -0.413210 -0.409654 -0.391950 -0.387781 -0.379446 -0.376281 -0.371579 -0.364863 -0.350826 -0.343931 -0.341519 -0.322390 -0.320496 -0.309603 -0.302418 -0.296248 -0.279825 -0.265218 -0.260965 -0.224668 -0.218046 -0.210942 -0.198770 -0.032710 -0.028873 0.018970 0.029030 0.029470 0.076576 0.081181 0.099134 0.103141 0.105189 0.113019 0.118459 0.131516 0.138698 0.142339 0.144075 0.157888 0.160234 0.166325 0.170112 0.176917 0.178331 0.191035 0.194665 0.212802 0.213920 0.219550 0.226224 0.230370 0.234071 0.261042 0.261591 0.271207 0.274932 0.286289 0.293505 0.303616 0.305172 0.312279 0.323678 0.325024 0.341658 0.343043 0.352058 0.365478 0.367062 0.381453 0.383436 0.399614 0.403877 0.415863 0.416255 0.425423 0.428663 0.432888 0.454762 0.466407 0.476787 0.489889 0.503154 0.507460 0.525657 0.546533 0.562214 0.580427 0.602888 0.607227 0.625485 0.634645 0.636840 0.644113 0.670889 0.672817 0.733446 0.735796 0.795690 0.825320 0.852310 0.863574 0.910116 0.920231 0.935422 0.956919 0.960610 0.966037 0.984622 0.998516 1.044779 1.050351 1.055354 1.060369 1.075943 1.084049 1.133458 1.141600 1.152618 1.158853 1.186278 1.195227 1.233315 1.254779 1.283118 1.319540 1.349898 1.375271 1.404888 1.505810 1.777658 4.704367 4.769044 4.804134 6.460542 22.331578 22.519436 22.564702 22.570753 22.575217 22.604645 22.641729 22.662356 22.679623 22.690183 22.696529 22.788083 41.562954 166.858193</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">106.130685 29.117585 15.960601 15.954111 15.957007 15.957068 15.956744 15.956922 15.955514 15.954665 15.956093 15.955943 15.956344 15.954553 15.597095 14.661719 14.663215 14.672727 2.476408 1.511916 1.466306 1.516481 1.391562 1.606419 1.492854 1.515826 1.354048 1.497458 1.507264 1.554083 1.510067 1.035132 1.339416 1.314910 1.007892 1.193130 1.242867 1.292649 1.026148 1.175554 1.217781 1.102042 1.333336 1.155348 1.330952 1.161120 1.051401 1.526174 1.444469 1.676829 1.709615 1.460694 1.855086 1.240819 1.445759 1.546404 1.405280 1.419472 1.361519 1.409721 1.513704 1.799380 1.277257 1.631484 1.411033 1.050530 1.551464 1.038720 1.157772 1.169807 1.294814 1.174370 1.410434 1.309567 1.306445 1.186984 1.443307 1.281526 1.430099 1.386300 1.495873 1.300791 1.400113 1.253125 1.274048 1.212114 1.327355 1.291336 1.576710 1.438544 1.474442 1.497775 1.289438 1.659207 1.353361 1.719670 1.574058 1.849712 1.908954 1.495108 1.599162 1.895293 1.662908 1.348379 2.002159 2.023641 1.688690 2.027089 1.886547 1.875990 1.898874 2.303805 2.199289 1.786251 2.153104 1.514204 2.425591 2.259865 2.097950 1.824567 2.192786 2.081665 2.395071 2.256417 2.143925 2.520640 2.656156 1.672959 2.018262 2.811633 2.226948 2.689310 2.700968 2.663649 3.000055 3.067036 2.922464 2.936656 3.134098 3.093851 2.931523 3.092697 3.067538 2.716268 2.590375 3.110980 2.858288 2.706069 2.701452 2.599361 2.718203 2.654682 2.617862 2.598302 2.711470 2.844369 2.794369 2.803655 2.750015 3.095873 2.805643 2.869837 2.938465 5.120860 11.507260 11.485154 11.495900 25.523661 57.409112 57.414361 57.405202 57.398161 57.410217 57.403129 57.395344 57.388086 57.386728 57.391452 57.396160 57.382216 105.844934 431.541078</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.792096269678D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1001.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T08:56:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">P O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.597127 -0.484117 0.203652 -0.464580 -0.464529 -0.768665 -0.768665 0.408666 -0.947811 -0.402383 -0.403747 -0.267330 -0.225035 -0.246098 0.227364 0.245854 0.245849 0.227333 0.228856 0.266830 0.266821 0.228866 0.251959 0.251975 0.240817 0.336693 0.233737 0.296572 0.227097 0.227528 0.229365</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="51">-9.90423 -9.90170 -9.90166 -9.90120 -9.90056 -9.89958 -9.89872 -9.89472 -9.89260 -6.31033 -4.52766 -4.52718 -4.52096 -0.92919 -0.77251 -0.73827 -0.69004 -0.68186 -0.66687 -0.65408 -0.61361 -0.55782 -0.55076 -0.53540 -0.50847 -0.48180 -0.45930 -0.44155 -0.41321 -0.40965 -0.39195 -0.38778 -0.37945 -0.37628 -0.37158 -0.36486 -0.35083 -0.34393 -0.34152 -0.32239 -0.32050 -0.30960 -0.30242 -0.29625 -0.27982 -0.26522 -0.26096 -0.22467 -0.21805 -0.21094 -0.19877</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">0.74245 1.22696 0.95870 1.02373 0.98305 0.84498 1.82557 1.83714 1.82623 0.16748 0.16470 0.16764 0.50161 0.63668 0.50325 0.17928 0.59883 0.20302 1.13235 0.85942 0.94201 0.93616 1.06659 1.01892 1.35112 0.30212 0.32866 0.54442 1.17451 0.81380 0.73902 0.56889 0.90094 0.69873 0.89148 0.03717 -0.03002 0.01639 1.17430 0.81415 0.72193 0.63948 0.85370 0.92225 0.88125 0.06479 0.22342 0.16563 1.17430 0.81415 0.72190 0.63966 0.85435 0.92090 0.88198 0.06622 0.22037 0.16741 1.17428 0.81423 0.70367 0.78447 0.86606 0.89469 0.90414 0.11840 0.24843 0.24684 1.17428 0.81423 0.70364 0.78462 0.86582 0.89573 0.90342 0.11783 0.25097 0.24466 1.17440 0.81386 0.75374 0.42657 0.89389 0.92235 0.76774 -0.18111 -0.20783 0.21657 1.17423 0.81439 0.71306 0.81466 0.89376 0.90229 0.92422 0.21756 0.23284 0.24488 1.17437 0.81403 0.75029 0.53491 0.92695 0.92281 0.76967 0.10148 0.14089 0.25361 1.17439 0.81402 0.75198 0.56752 0.91401 0.95261 0.74550 0.01313 0.24029 0.23754 1.17441 0.81412 0.75360 0.53386 0.91574 0.93437 0.75561 0.00366 0.12448 0.25093 1.17442 0.81413 0.75435 0.52663 0.92511 0.92632 0.75145 0.05244 0.04041 0.25329 1.17442 0.81417 0.75475 0.53559 0.93515 0.91156 0.75653 0.13549 -0.02297 0.24899 0.51266 0.26638 0.51107 0.24189 0.51106 0.24182 0.51270 0.26657 0.50904 0.27118 0.51006 0.22733 0.51006 0.22729 0.50909 0.27134 0.50528 0.24631 0.50529 0.24618 0.50548 0.25947 0.48910 0.18012 0.51752 0.25795 0.51137 0.19696 0.51664 0.26032 0.51640 0.26055 0.51622 0.25774</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">P O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.608717 -0.481780 0.189093 -0.460884 -0.461237 -0.755212 -0.755206 0.419824 -0.931896 -0.389006 -0.410994 -0.260784 -0.218544 -0.243674 0.220963 0.247042 0.247120 0.220727 0.219778 0.262610 0.262652 0.219567 0.248414 0.248534 0.235058 0.330779 0.224534 0.291674 0.223044 0.223050 0.226036</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">-6.50961676e-01 -2.86333171e-02 -5.00092490e-03</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">-1.6546 -0.0728 -0.0127</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6562</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5160 -93.2125 -93.2424</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3126 0.1795 0.0101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4743 -3.2222 -3.2521 6.3126 0.1795 0.0101</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.7072 -20.5658 2.0212 52.6177 -23.9505 0.9557 14.8697 -3.7694 0.8236 0.1689</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4116.1900 -590.1540 -446.1956 88.0051 -11.3568 108.3623 0.7986 -14.7963 -0.6417 -824.2007 -823.0155 -186.4224 0.5644 -3.7460 5.2934</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-883.1262045</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.532E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.4E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.8135089,-2.3956232,-2.4178857,4.6933005,0.1334598,0.0075257</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17O1P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6509617 -0.0286333 -0.0050009</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.35237808"
                        y3="0.944745"
                        z3="-0.01839967">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000102146 -0.000060598 0.000003479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000291584 0.000438426 0.000014167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000194134 -0.000068453 -0.000020702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000435767 -0.000098273 -0.000488213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000429572 -0.000118580 0.000497398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000309115 0.000077469 0.000196492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000288464 0.000095734 -0.000192187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000190899 -0.000082002 0.000008521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000036455 0.000072573 -0.000002931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000028914 0.000062065 0.000006501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000109702 -0.000022230 -0.000004713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000053047 0.000112581 0.000001446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000104269 -0.000131599 -0.000001903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000089949 0.000066116 -0.000001365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000052787 -0.000046538 0.000150250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000181068 0.000016162 0.000053649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000183237 0.000028546 -0.000053914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000047977 -0.000040866 -0.000148522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000098094 -0.000076372 -0.000081459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005278 -0.000043764 -0.000021294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009096 -0.000047689 0.000020915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000099305 -0.000092893 0.000074866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000034371 0.000014121 -0.000017480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000035456 0.000014592 0.000021188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031081 -0.000076078 -0.000005036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000132914 -0.000034558 -0.000009253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001249 0.000021888 -0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000026505 -0.000012094 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014441 0.000029000 0.000002975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000025106 -0.000008029 -0.000002178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000040610 0.000011346 0.000002935</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.44203821"
                        y3="-1.8482913"
                        z3="-0.03446208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.27471803"
                        y3="-0.37368732"
                        z3="-0.01426727"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92132628"
                        y3="0.19736312"
                        z3="1.28852621"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90354151"
                        y3="0.23085938"
                        z3="-1.31076749"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.45295578"
                        y3="-0.00092781"
                        z3="1.38534635"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43368061"
                        y3="0.03486786"
                        z3="-1.43309786"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.23923179"
                        y3="-0.120076"
                        z3="-0.00013082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.99603574"
                        y3="-0.02226511"
                        z3="-0.04174556"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7358318"
                        y3="1.20930701"
                        z3="0.01543095"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16298784"
                        y3="-1.19351988"
                        z3="-0.00090669"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.12486404"
                        y3="1.46092367"
                        z3="0.02946356"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55401594"
                        y3="-0.94162548"
                        z3="0.01324394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.04204891"
                        y3="0.38435706"
                        z3="0.02842051"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.68988471"
                        y3="1.27748925"
                        z3="1.35993613"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.42653212"
                        y3="-0.29616284"
                        z3="2.14593142"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.39716666"
                        y3="-0.24084502"
                        z3="-2.17369508"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.67126302"
                        y3="1.31233479"
                        z3="-1.35155827"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.72478141"
                        y3="-1.07718169"
                        z3="1.34644335"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.81785825"
                        y3="0.38605007"
                        z3="2.35387462"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.78570425"
                        y3="0.44569849"
                        z3="-2.39654916"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7047563"
                        y3="-1.04219077"
                        z3="-1.4247311"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.57552202"
                        y3="0.259836"
                        z3="-0.93755704"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.59079969"
                        y3="0.24193009"
                        z3="0.84948357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82604473"
                        y3="-1.11476031"
                        z3="-0.05123862"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.41055132"
                        y3="-2.05205915"
                        z3="-0.04550042"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.04111607"
                        y3="2.05854614"
                        z3="0.01667559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77590979"
                        y3="-2.21514772"
                        z3="-0.01276302"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4902822"
                        y3="2.49409756"
                        z3="0.04114179"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.25650934"
                        y3="-1.78315379"
                        z3="0.01241"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.12064099"
                        y3="0.57788968"
                        z3="0.03924116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.10156099999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264085</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17OP)]</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="P"
                        id="a1"
                        x3="-3.35238"
                        y3="0.94475"
                        z3="-0.0184"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.44204"
                        y3="-1.84829"
                        z3="-0.03446"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.27472"
                        y3="-0.37369"
                        z3="-0.01427"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92133"
                        y3="0.19736"
                        z3="1.28853"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90354"
                        y3="0.23086"
                        z3="-1.31077"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.45296"
                        y3="-0.00093"
                        z3="1.38535"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.43368"
                        y3="0.03487"
                        z3="-1.4331"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.23923"
                        y3="-0.12008"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.99604"
                        y3="-0.02227"
                        z3="-0.04175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73583"
                        y3="1.20931"
                        z3="0.01543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16299"
                        y3="-1.19352"
                        z3="-0.00091"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.12486"
                        y3="1.46092"
                        z3="0.02946"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55402"
                        y3="-0.94163"
                        z3="0.01324"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.04205"
                        y3="0.38436"
                        z3="0.02842"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.68989"
                        y3="1.27749"
                        z3="1.35994"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.42653"
                        y3="-0.29616"
                        z3="2.14593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.39717"
                        y3="-0.24085"
                        z3="-2.17369"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.67126"
                        y3="1.31234"
                        z3="-1.35156"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.72478"
                        y3="-1.07718"
                        z3="1.34644"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.81786"
                        y3="0.38605"
                        z3="2.35387"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7857"
                        y3="0.4457"
                        z3="-2.39655"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.70476"
                        y3="-1.04219"
                        z3="-1.42473"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.57552"
                        y3="0.25984"
                        z3="-0.93756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5908"
                        y3="0.24193"
                        z3="0.84948"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82605"
                        y3="-1.11476"
                        z3="-0.05124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.41055"
                        y3="-2.05206"
                        z3="-0.0455"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.04112"
                        y3="2.05855"
                        z3="0.01668"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77591"
                        y3="-2.21515"
                        z3="-0.01276"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.49028"
                        y3="2.4941"
                        z3="0.04114"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.25651"
                        y3="-1.78315"
                        z3="0.01241"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.12064"
                        y3="0.57789"
                        z3="0.03924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C12H17OP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.10156099999995</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/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/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-18981.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=000264085-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">000264085</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">31 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">30.9737634 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 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="31">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000507 0.000139 0.018501 0.005727</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.724223e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">993.7008560407</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="P"
                                 id="a1"
                                 x3="-3.352378"
                                 y3="0.944745"
                                 z3="-0.0184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.442038"
                                 y3="-1.848291"
                                 z3="-0.034462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.274718"
                                 y3="-0.373687"
                                 z3="-0.014267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.921326"
                                 y3="0.197363"
                                 z3="1.288526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.903542"
                                 y3="0.230859"
                                 z3="-1.310767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.452956"
                                 y3="-0.000928"
                                 z3="1.385346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.433681"
                                 y3="0.034868"
                                 z3="-1.433098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.239232"
                                 y3="-0.120076"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.996036"
                                 y3="-0.022265"
                                 z3="-0.041746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.735832"
                                 y3="1.209307"
                                 z3="0.015431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.162988"
                                 y3="-1.19352"
                                 z3="-0.000907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.124864"
                                 y3="1.460924"
                                 z3="0.029464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.554016"
                                 y3="-0.941625"
                                 z3="0.013244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.042049"
                                 y3="0.384357"
                                 z3="0.028421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.689885"
                                 y3="1.277489"
                                 z3="1.359936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.426532"
                                 y3="-0.296163"
                                 z3="2.145931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.397167"
                                 y3="-0.240845"
                                 z3="-2.173695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.671263"
                                 y3="1.312335"
                                 z3="-1.351558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.724781"
                                 y3="-1.077182"
                                 z3="1.346443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.817858"
                                 y3="0.38605"
                                 z3="2.353875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.785704"
                                 y3="0.445698"
                                 z3="-2.396549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.704756"
                                 y3="-1.042191"
                                 z3="-1.424731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.575522"
                                 y3="0.259836"
                                 z3="-0.937557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.5908"
                                 y3="0.24193"
                                 z3="0.849484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.826045"
                                 y3="-1.11476"
                                 z3="-0.051239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.410551"
                                 y3="-2.052059"
                                 z3="-0.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.041116"
                                 y3="2.058546"
                                 z3="0.016676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.77591"
                                 y3="-2.215148"
                                 z3="-0.012763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.490282"
                                 y3="2.494098"
                                 z3="0.041142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.256509"
                                 y3="-1.783154"
                                 z3="0.01241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.120641"
                                 y3="0.57789"
                                 z3="0.039241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H17OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.10156099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.033781 0.000000 3.348174 1.484204 0.000000 2.859484 2.482884 1.562520 0.000000 2.859483 2.482903 1.562628 2.599570 0.000000 1.916706 3.077726 2.615834 1.547444 3.118242 0.000000 1.916573 3.077192 2.615553 3.117829 1.547483 2.818737 0.000000 4.713498 2.411343 1.535110 2.535629 2.536218 3.945376 3.945591 0.000000 1.907162 4.906457 4.734458 4.291983 4.292201 2.916214 2.916297 6.236174 0.000000 5.095196 3.754266 2.559114 3.115331 3.111665 4.570260 4.567536 1.419194 6.843836 0.000000 5.915382 2.686263 2.571909 3.620799 3.626044 4.964968 4.968850 1.416195 7.254318 2.440555 0.000000 6.497953 4.865982 3.863272 4.421931 4.420106 5.923471 5.922005 2.460903 8.255540 1.411707 2.823509 0.000000 7.159446 4.097898 3.870725 4.790858 4.795576 6.233080 6.236823 2.456287 8.599514 2.816435 1.413722 2.440630 0.000000 7.415779 5.009562 4.383028 5.124249 5.125998 6.646411 6.647801 2.847991 9.047499 2.449357 2.453859 1.414293 1.413023 0.000000 3.016521 3.431658 2.187962 1.106949 2.876411 2.177938 3.519371 2.743075 4.711370 2.774247 4.012065 4.044269 4.974811 4.996180 0.000000 3.845095 2.676463 2.166913 1.106134 3.529030 2.184502 4.116756 2.722381 5.073590 3.388405 3.481347 4.492127 4.561769 4.991510 1.778630 0.000000 3.845022 2.676231 2.166973 3.528986 1.106149 4.117111 2.184466 2.723374 5.073715 3.383031 3.490414 4.489391 4.570081 4.994680 3.857145 4.320080 0.000000 3.016755 3.431740 2.188211 2.876758 1.106891 3.519905 2.178230 2.743747 4.711733 2.770087 4.017032 4.042262 4.979558 4.998079 2.711782 3.857407 1.778597 0.000000 2.518901 2.777125 2.889506 2.209133 3.476873 1.110732 3.007863 4.294498 2.863305 5.186202 5.071407 6.511126 6.420209 7.047217 3.112147 2.555606 4.302164 4.148004 0.000000 2.495103 4.042395 3.557086 2.183439 4.137426 1.104968 3.822576 4.717784 3.263461 5.184801 5.731393 6.471027 6.916795 7.243346 2.512140 2.495415 5.172198 4.381336 1.778941 0.000000 2.495147 4.041610 3.556924 4.137312 2.183486 3.822686 1.104961 4.718371 3.263381 5.181219 5.737220 6.469238 6.922703 7.245858 4.381268 5.172057 2.495218 2.512753 4.041394 4.750907 0.000000 2.518947 2.775345 2.888147 3.475468 2.208623 3.007352 1.110679 4.293579 2.864064 5.182869 5.073964 6.508820 6.422625 7.047416 4.146684 4.300755 2.555009 3.111951 2.771467 4.041105 1.778987 0.000000 2.501264 5.622494 5.417780 5.159543 4.686952 3.900551 3.188626 6.889410 1.103568 7.434082 7.929319 8.835975 9.257213 9.666762 5.493955 6.027365 5.347343 5.032982 3.889858 4.295831 3.153773 3.189657 0.000000 2.501540 5.626734 5.420865 4.690281 5.161123 3.192521 3.901340 6.892186 1.103555 7.437136 7.931262 8.838619 9.258929 9.668827 5.035068 5.351634 6.028806 5.494743 3.193914 3.158033 4.294976 3.892335 1.787196 0.000000 2.532653 4.444982 4.611413 4.331682 4.333951 2.989306 2.992421 6.146511 1.105682 6.961606 6.989658 8.358087 8.382097 8.994264 4.982177 4.985316 4.988337 4.984359 2.523933 3.474165 3.478290 2.528164 1.799108 1.799100 0.000000 3.571031 0.989778 2.026826 2.660614 2.658886 2.709440 2.706933 3.279629 4.120168 4.532102 3.675494 5.737304 5.087577 5.972640 3.685173 2.975539 2.972652 3.683949 2.148276 3.698904 3.695574 2.144080 4.846402 4.851584 3.541774 0.000000 4.532612 4.179203 2.765526 2.988776 2.980644 4.280564 4.274498 2.187676 6.385953 1.097196 3.440180 2.167792 3.913528 3.436371 2.326104 3.497481 3.486199 2.315413 5.077701 4.811592 4.803070 5.071862 6.922847 6.926469 6.670687 4.786607 0.000000 6.023645 2.248188 2.756094 3.845601 3.853210 4.974011 4.980018 2.162755 7.118204 3.424806 1.092563 3.915988 2.187281 3.448842 4.490319 3.632246 3.645513 4.497128 4.837213 5.785319 5.794037 4.842091 7.811808 7.813394 6.693142 3.190800 4.336502 0.000000 7.016127 5.858771 4.733126 5.127694 5.124022 6.584384 6.581378 3.450049 8.851923 2.174728 3.919439 1.095954 3.436427 2.180737 4.548973 5.249488 5.243823 4.544737 7.285936 7.041678 7.037491 7.282350 9.388215 9.391045 9.066073 6.685298 2.487713 5.011883 0.000000 8.083164 4.699232 4.745453 5.688664 5.695013 7.076595 7.081902 3.445279 9.418771 3.912626 2.175012 3.435834 1.096206 2.178154 5.970777 5.356671 5.367911 5.977073 7.142580 7.761094 7.769403 7.146580 10.086877 10.088169 9.107337 5.673732 5.009733 2.518060 4.345436 0.000000 8.481153 6.069200 5.478892 6.181495 6.183343 7.714039 7.715597 3.943861 10.134787 3.443281 3.447784 2.182423 2.182640 1.095871 5.999657 5.997770 6.001135 6.001657 8.123958 8.271282 8.274107 8.124329 10.745380 10.747294 10.090085 7.041327 4.339974 4.357865 2.515935 2.514353 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17OP</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="P"
                                 id="a1"
                                 x3="2.967886"
                                 y3="-0.837192"
                                 z3="0.005832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.010864"
                                 y3="1.882751"
                                 z3="-0.012847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.141579"
                                 y3="0.404344"
                                 z3="-0.003422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.509943"
                                 y3="-0.159148"
                                 z3="1.300213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.511111"
                                 y3="-0.175738"
                                 z3="-1.299304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.035453"
                                 y3="0.076469"
                                 z3="1.409239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.036715"
                                 y3="0.059004"
                                 z3="-1.409443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.648812"
                                 y3="0.113125"
                                 z3="-0.001731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.587098"
                                 y3="0.170473"
                                 z3="0.000489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.112279"
                                 y3="-1.228255"
                                 z3="0.001655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.598962"
                                 y3="1.163278"
                                 z3="-0.002124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.494684"
                                 y3="-1.514378"
                                 z3="0.004147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.983357"
                                 y3="0.876827"
                                 z3="0.00047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.438342"
                                 y3="-0.460938"
                                 z3="0.003554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.304956"
                                 y3="-1.245141"
                                 z3="1.362954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.00294"
                                 y3="0.316208"
                                 z3="2.157254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.000818"
                                 y3="0.28899"
                                 z3="-2.162739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.306102"
                                 y3="-1.262353"
                                 z3="-1.348773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.280681"
                                 y3="1.159377"
                                 z3="1.379266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.403113"
                                 y3="-0.307779"
                                 z3="2.377813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.405556"
                                 y3="-0.336522"
                                 z3="-2.373007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.280843"
                                 y3="1.142383"
                                 z3="-1.392149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.179651"
                                 y3="-0.091169"
                                 z3="-0.892979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.182026"
                                 y3="-0.084808"
                                 z3="0.894204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.390048"
                                 y3="1.258448"
                                 z3="-0.003121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.952333"
                                 y3="2.110577"
                                 z3="-0.015654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.396673"
                                 y3="-2.059969"
                                 z3="0.002339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.23735"
                                 y3="2.19426"
                                 z3="-0.004584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.834355"
                                 y3="-2.556363"
                                 z3="0.006508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.706548"
                                 y3="1.700637"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.511834"
                                 y3="-0.681265"
                                 z3="0.005424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H17OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.10156099999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6585718 0.3041418 0.2921269</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= 7503 NPrTT= 36929 LenC2= 6946 LenP2D= 22894.</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= 182 RedAO= T EigKep= 9.45D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31.</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">-882.777929673285</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.867787822063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089858148778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.112677761393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244889939330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.116970120919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004292359526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125159121535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008189000617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125845620107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000686498572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125880617610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034997502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.125887675045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007057435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225258670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000337583626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225510357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225548015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225668419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225678606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225679267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225679276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.126225679303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-883.126225679</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.792094529394e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.058946719710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.302910185051e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141854155.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120472 IEndB=      120472 NGot=   402653184 MDV=   263863182</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863182 LenY=   263829617</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652688 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=141742818.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.80D+02 7.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 4.94D+01 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 2.46D-01 5.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 6.60D-05 1.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.44D-08 1.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.24D-12 9.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 5.58D-16 2.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 435 with 96 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 150.62 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">208.515 1.565 135.497 -0.067 -0.004 107.857</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">322.115 -0.783 283.075 -0.164 -0.136 184.572</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">PT1604.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T09:03:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-76.33260 -18.75846 -9.96480 -9.90818 -9.90427 -9.90423 -9.90170 -9.90166 -9.90121 -9.90057 -9.89958 -9.89873 -9.89472 -9.89261 -6.31034 -4.52767 -4.52719 -4.52097 -0.92919 -0.77251 -0.73827 -0.69004 -0.68186 -0.66688 -0.65409 -0.61361 -0.55782 -0.55076 -0.53540 -0.50848 -0.48180 -0.45930 -0.44155 -0.41321 -0.40965 -0.39195 -0.38778 -0.37945 -0.37628 -0.37158 -0.36486 -0.35083 -0.34393 -0.34152 -0.32239 -0.32050 -0.30961 -0.30242 -0.29625 -0.27983 -0.26522 -0.26097 -0.22467 -0.21805 -0.21094 -0.19877</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.03271 -0.02888 0.01897 0.02903 0.02947 0.07658 0.08118 0.09913 0.10314 0.10519 0.11302 0.11846 0.13151 0.13869 0.14234 0.14407 0.15789 0.16023 0.16633 0.17011 0.17692 0.17833 0.19103 0.19466 0.21280 0.21392 0.21955 0.22622 0.23037 0.23407 0.26103 0.26158 0.27120 0.27493 0.28629 0.29348 0.30360 0.30517 0.31228 0.32367 0.32502 0.34165 0.34304 0.35206 0.36547 0.36706 0.38145 0.38343 0.39960 0.40382 0.41586 0.41622 0.42542 0.42866 0.43288 0.45476 0.46641 0.47678 0.48989 0.50314 0.50745 0.52565 0.54654 0.56222 0.58042 0.60288 0.60723 0.62549 0.63464 0.63684 0.64411 0.67088 0.67283 0.73345 0.73581 0.79569 0.82531 0.85231 0.86357 0.91012 0.92023 0.93542 0.95692 0.96060 0.96603 0.98462 0.99851 1.04477 1.05035 1.05536 1.06037 1.07594 1.08404 1.13346 1.14159 1.15262 1.15885 1.18628 1.19523 1.23331 1.25477 1.28311 1.31954 1.34989 1.37527 1.40488 1.50581 1.77766 4.70436 4.76904 4.80412 6.46053 22.33157 22.51943 22.56470 22.57075 22.57522 22.60464 22.64173 22.66235 22.67962 22.69018 22.69652 22.78808 41.56295 166.85819</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">P O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.608714 -0.481784 0.189126 -0.460868 -0.461229 -0.755222 -0.755210 0.419767 -0.931895 -0.389018 -0.411016 -0.260767 -0.218558 -0.243657 0.220957 0.247038 0.247116 0.220725 0.219777 0.262610 0.262653 0.219563 0.248414 0.248533 0.235065 0.330788 0.224554 0.291685 0.223048 0.223057 0.226034</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">P O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.608714 -0.150996 0.189126 0.007128 0.006612 -0.272836 -0.272993 0.419767 -0.199883 -0.164464 -0.119331 -0.037719 0.004499 -0.017623</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">6.49943326e-01 4.48132201e-02 -1.95531468e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08515426e+02 1.56461035e+00 1.35497075e+02 -6.68036450e-02 -3.98686063e-03 1.07856722e+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">-7.8855 -7.3762 -0.0018 -0.0014 -0.0013 20.8778 47.5287 54.1354 92.8482</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">47.1603 54.1252 92.7433 146.4116 163.4112 180.6695 197.2117 214.0422 240.7727 252.3505 265.9933 320.6138 336.9544 382.2962 406.6049 419.0059 451.6990 454.4058 535.2626 601.5932 617.4480 631.0179 640.8167 664.5960 688.8615 709.1577 756.2200 774.9079 852.9339 858.5815 877.1105 890.0810 917.7683 921.0659 927.2532 934.0169 981.0061 990.1289 992.8601 1003.8398 1028.7729 1034.5947 1045.3524 1082.9883 1096.5256 1116.0305 1146.3125 1160.3357 1171.8230 1191.7944 1214.0607 1220.3317 1273.0249 1285.7342 1299.5465 1317.5378 1320.9390 1322.8335 1362.5798 1381.9921 1433.8365 1438.7759 1446.4427 1446.5349 1449.8815 1450.0375 1460.6549 1482.7930 1591.4642 1614.0019 2956.7636 2957.8204 2981.3325 2989.6277 2993.6970 3049.4365 3051.2946 3053.0294 3056.4429 3090.2878 3105.2671 3114.4084 3125.1622 3139.0579 3158.1229 3182.0553 3572.0926</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.1648 3.9342 3.5220 1.2306 3.5478 2.0735 1.2592 6.6205 1.6621 3.3641 3.6432 2.1149 3.6385 3.0879 2.8789 2.6378 3.4666 4.4241 3.1382 4.3420 6.4085 3.2544 3.3642 6.1326 3.7941 1.7642 1.6501 1.7016 2.7874 1.2459 1.7727 1.3708 1.7227 1.4321 1.4317 2.3612 1.3653 6.2416 1.9433 1.4785 2.1863 1.8729 2.2880 1.5171 1.2952 2.0694 1.6263 1.3574 1.0606 1.1387 1.5903 1.4809 1.2412 1.4357 1.4217 1.3071 1.3912 1.1848 1.6181 8.6392 2.2327 1.0809 1.0798 1.0933 1.0563 1.0622 1.0736 2.2653 6.2370 6.1184 1.0650 1.0655 1.0328 1.0598 1.0604 1.0964 1.0950 1.1008 1.1023 1.1002 1.1002 1.0859 1.0873 1.0936 1.0993 1.0947 1.0652</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">30.97376 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">208.10170</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1088.12966 5933.88066 6177.93467</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99994 0.01139 -7.0E-5 -0.01139 0.99993 0.00109 8.0E-5 -0.00109 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.65857 0.30414 0.29213</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">681012.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="87">67.85 77.87 133.44 210.65 235.11 259.94 283.74 307.96 346.42 363.08 382.70 461.29 484.80 550.04 585.01 602.86 649.89 653.79 770.12 865.56 888.37 907.89 921.99 956.20 991.12 1020.32 1088.03 1114.92 1227.18 1235.31 1261.96 1280.63 1320.46 1325.21 1334.11 1343.84 1411.45 1424.57 1428.50 1444.30 1480.17 1488.55 1504.03 1558.18 1577.65 1605.72 1649.29 1669.46 1685.99 1714.72 1746.76 1755.78 1831.60 1849.88 1869.76 1895.64 1900.53 1903.26 1960.45 1988.38 2062.97 2070.07 2081.11 2081.24 2086.05 2086.28 2101.55 2133.41 2289.76 2322.19 4254.12 4255.64 4289.47 4301.40 4307.26 4387.45 4390.13 4392.62 4397.53 4446.23 4467.78 4480.93 4496.41 4516.40 4543.83 4578.26 5139.44</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.259384</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.274536</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.218851</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-882.866842</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-882.852634</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-882.851690</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-882.907375</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">56.566</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">117.198</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.903</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.056</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">169.904</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">50.604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">43.239</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.933</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.661</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.601</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.718</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.510</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.321</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.159</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.009</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.797</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.714</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.622</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.307</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.227</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.508</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.030</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.456</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.939</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.429</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.895</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.357</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.791</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.813</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.351</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.783</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.172</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.576</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.028</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.447</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.995</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.440429e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.643876</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">42.929111</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.165093e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.217730</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.711682</scalar>
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                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.117996e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.071869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.586164</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.226088e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.354278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.631265</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000264085</scalar>
                  </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">1.6520 0.1139 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6559</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.1788 -92.8870 -93.2448</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5397 -0.0592 0.0340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2580 -2.4501 -2.8079 6.5397 -0.0592 0.0340</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.3223 10.0039 -0.0302 -13.7871 16.2256 -0.0204 22.9900 1.1721 -0.0623 0.0934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4010.6504 -580.4251 -445.9493 21.1107 -0.5438 53.6067 -0.1361 0.1925 0.0960 -797.3949 -826.1840 -186.4283 0.0621 -0.4674 -11.3990</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="126">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="56">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-883.1262257</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.019E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.385E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.259384</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2735914</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17O1P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6508379 -0.028626 -0.0050233</array>
                  <array dataType="xsd:double"
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                        y3="-2.215148"
                        z3="-0.012763"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.490282"
                        y3="2.494098"
                        z3="0.041142"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.256509"
                        y3="-1.783154"
                        z3="0.01241"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.120641"
                        y3="0.57789"
                        z3="0.039241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.10156099999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17OP/c1-14-9-7-12(13,8-10-14)11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,12,13,10,11,4,5,6,7,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31POCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s1s5;s3;s1;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s2;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
