<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-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="0.02213"
                        y3="1.91866"
                        z3="0.50256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.06981"
                        y3="2.18342"
                        z3="2.15827"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.03045"
                        y3="3.2018"
                        z3="-0.25768"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.46474"
                        y3="-3.1071"
                        z3="0.25914"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.51953"
                        y3="-1.95812"
                        z3="0.75735"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.74179"
                        y3="-1.49348"
                        z3="-0.40945"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.41142"
                        y3="-1.67988"
                        z3="-1.38571"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.67419"
                        y3="-1.9407"
                        z3="-0.02671"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.00489"
                        y3="-1.5037"
                        z3="-0.2500"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4208"
                        y3="0.78094"
                        z3="0.32708"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.51178"
                        y3="0.86513"
                        z3="0.23341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66066"
                        y3="1.26903"
                        z3="-0.10317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.00288"
                        y3="0.65649"
                        z3="-1.05995"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.23396"
                        y3="-0.56443"
                        z3="0.65403"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.14105"
                        y3="0.33852"
                        z3="1.36241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.73243"
                        y3="0.35399"
                        z3="-0.21981"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.16201"
                        y3="-0.13517"
                        z3="-1.20935"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.53358"
                        y3="-0.98661"
                        z3="0.10079"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.77984"
                        y3="-0.66871"
                        z3="-0.07863"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.29311"
                        y3="-1.46678"
                        z3="0.54278"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.28934"
                        y3="-0.44242"
                        z3="1.21476"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.93103"
                        y3="2.69675"
                        z3="-0.42658"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.35831"
                        y3="1.22406"
                        z3="-2.27736"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.26776"
                        y3="-0.94537"
                        z3="1.00214"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.75667"
                        y3="0.5332"
                        z3="2.37313"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.71838"
                        y3="0.69406"
                        z3="-0.55641"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.58108"
                        y3="-0.32941"
                        z3="-2.20295"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.16944"
                        y3="-2.52487"
                        z3="0.79311"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80388"
                        y3="-0.86836"
                        z3="2.08172"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.14222"
                        y3="3.28088"
                        z3="0.48409"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08152"
                        y3="3.21268"
                        z3="-0.92334"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.79391"
                        y3="2.82965"
                        z3="-1.09384"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.99447"
                        y3="1.1513"
                        z3="-3.17177"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.4161"
                        y3="0.71108"
                        z3="-2.52518"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.12121"
                        y3="2.30288"
                        z3="-2.16937"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.06087"
                        y3="3.14267"
                        z3="2.42351"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C14H13N2O6P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.1333609999998</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/C14H13N2O6P/c1-9-7-11(15(17)18)3-5-13(9)23(21,22)14-6-4-12(16(19)20)8-10(14)2/h3-8,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,14,15,16,17,12,13,18,19,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:36P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s12;s13;s8s16;s9s17;s14s18;s15s19;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s2;/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-5272.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=000279188.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">000279188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 2 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 10 11 36 8 9 8 9 18 19 12 14 13 15 16 22 17 23 20 24 21 25 18 26 19 27 20 21 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.6774 1.4924 1.8459 1.8443 0.9953 1.219 1.2191 1.2191 1.2191 1.4925 1.4924 1.4002 1.3971 1.3991 1.3957 1.4141 1.4887 1.4116 1.4899 1.3959 1.0954 1.3965 1.0987 1.3927 1.0959 1.3946 1.0957 1.4017 1.4017 1.0943 1.0944 1.1023 1.1111 1.0988 1.1 1.1011 1.1098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 10 1 4 4 6 5 5 7 1 1 12 1 1 13 10 10 16 11 11 17 10 10 20 11 11 21 12 12 18 13 13 19 8 8 16 9 9 17 14 14 18 15 15 19 12 12 12 30 30 31 13 13 13 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 10 11 10 11 11 36 6 18 18 7 19 19 12 14 14 13 15 15 16 22 22 17 23 23 20 24 24 21 25 25 18 26 26 19 27 27 16 20 20 17 21 21 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.5993 102.3181 102.1956 116.9993 116.4403 105.3923 114.5137 125.105 117.4073 117.4877 125.1118 117.3999 117.4882 120.4339 117.8241 121.7362 120.2388 117.494 122.2257 118.0936 124.1866 117.7126 118.0146 123.1413 118.8436 120.1586 121.8187 118.0227 119.7493 121.301 118.9472 119.7152 120.4251 119.8591 119.5071 120.6271 119.8653 119.1152 118.9658 121.9189 118.9859 118.9166 122.0971 118.3721 121.4038 120.2241 118.3974 121.3635 120.2385 111.3175 113.803 112.9876 105.6506 106.6858 105.8267 112.8931 112.1262 112.5335 106.3245 105.4841 106.9754</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 10 11 2 2 3 3 11 11 2 2 3 3 10 10 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 22 22 10 10 10 16 16 16 11 11 23 23 11 11 11 17 17 17 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 8 8 16 16 9 9 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 19 19 19 19 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">36 36 36 12 14 12 14 12 14 13 15 13 15 13 15 16 20 16 20 17 21 17 21 16 22 16 22 20 24 20 24 17 23 17 23 21 25 21 25 18 26 18 26 30 31 32 30 31 32 19 27 19 27 33 34 35 33 34 35 18 28 18 28 19 29 19 29 8 20 8 20 9 21 9 21 14 28 14 28 15 29 15 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-0.2178 -126.1074 124.918 101.3226 -77.8141 -20.9627 159.9006 -152.1551 28.7082 -166.0769 11.6309 -44.2008 133.507 87.3113 -94.9809 179.8396 -0.2839 -0.0989 179.7776 -179.8289 0.3666 0.0538 -179.7508 -179.9843 -0.9869 -0.882 178.1154 179.8273 -0.1338 0.7025 -179.2585 178.7037 -1.548 1.1074 -179.1443 -178.6551 0.7615 -0.9961 178.4205 0.4753 -179.7908 -178.5879 1.146 -82.2621 36.9895 157.7151 96.7389 -144.0096 -23.2839 -0.5089 179.7585 179.7317 -0.0009 167.0825 -72.8475 47.8107 -13.1712 106.8989 -132.4429 -0.0995 179.9819 179.863 -0.0556 0.2664 179.9964 -179.164 0.5661 179.9779 0.1051 0.2425 -179.6303 -179.9832 -0.1852 -0.2485 179.5495 179.8293 -0.2512 -0.2978 179.6217 -179.8904 0.3764 0.3114 -179.4217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 72911 LenC2= 11911 LenP2D= 37349.</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= 264 RedAO= T EigKep= 4.06D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 20 out of a maximum of 191</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="102">0.00141 0.00313 0.00461 0.00469 0.00542 0.00651 0.00971 0.01504 0.01520 0.01598 0.01634 0.01676 0.01839 0.02001 0.02021 0.02062 0.02077 0.02094 0.02105 0.02111 0.02115 0.02123 0.02133 0.02187 0.02249 0.06859 0.07086 0.07165 0.07274 0.07408 0.09089 0.09851 0.10245 0.11666 0.14432 0.15275 0.15775 0.15964 0.16000 0.16000 0.16001 0.16010 0.16017 0.16030 0.16043 0.16186 0.16228 0.17663 0.20219 0.21857 0.22409 0.22470 0.22911 0.23359 0.23516 0.24535 0.24594 0.24962 0.24998 0.24999 0.25001 0.25018 0.25036 0.25175 0.25589 0.27516 0.31329 0.32369 0.32693 0.33158 0.33265 0.33458 0.33468 0.33570 0.33799 0.33825 0.33911 0.34143 0.34172 0.34302 0.34321 0.34492 0.35233 0.37039 0.41107 0.41340 0.41890 0.43631 0.44746 0.44946 0.45820 0.45967 0.46296 0.46558 0.48310 0.49013 0.51376 0.60801 0.88181 0.95738 0.95800 0.95809</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.69187665D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00126070 0.00000122 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.31600 3.03702 3.52158 3.53697 1.87581 2.43757 2.43715 2.43723 2.43726 2.81525 2.81653 2.69993 2.67318 2.69897 2.67527 2.67251 2.86386 2.67490 2.86641 2.66030 2.06902 2.66096 2.06773 2.66351 2.06651 2.66339 2.06655 2.66126 2.66254 2.06451 2.06455 2.09084 2.08724 2.08221 2.08205 2.09269 2.08623 1.96050 1.75280 1.79169 2.03526 2.00481 1.88753 1.95075 2.16926 2.05592 2.05801 2.16958 2.05550 2.05811 2.08699 2.07879 2.11710 2.10477 2.05606 2.12136 2.05311 2.13483 2.09514 2.05056 2.13977 2.09285 2.10707 2.09579 2.08029 2.10360 2.07956 2.09995 2.09728 2.10762 2.07828 2.09749 2.10793 2.07777 2.07261 2.07325 2.13733 2.07134 2.07384 2.13801 2.05446 2.13285 2.09587 2.05532 2.13206 2.09580 1.92395 1.94328 1.93923 1.86687 1.88586 1.90231 1.93659 1.94218 1.93907 1.87798 1.90633 1.85898 -0.36898 -2.54382 1.79397 1.28694 -1.88072 -0.83572 2.27980 -3.12624 -0.01072 -2.86947 0.22490 -0.73624 2.35813 1.57075 -1.61806 -3.13756 0.00362 0.00364 -3.13837 3.13956 0.00105 -0.00292 -3.14143 3.10973 -0.04666 -0.00520 3.12159 -3.11511 0.03563 -0.00005 -3.13250 3.08326 -0.05810 -0.00932 3.13251 -3.08807 0.04014 0.00583 3.13403 0.00627 -3.13944 -3.12087 0.01661 -1.23558 0.83345 2.95745 1.89086 -2.32329 -0.19929 0.00767 -3.13466 -3.13415 0.00670 3.05309 -1.13956 0.92871 -0.08826 2.00228 -2.21264 0.00417 -3.13646 3.13670 -0.00393 -0.00047 3.14060 -3.12852 0.01255 3.13891 -0.00225 0.00136 -3.13980 -3.14106 -0.00267 0.00126 3.13965 3.13895 -0.00359 -0.00307 3.13757 3.13730 -0.00378 -0.00108 3.14102</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -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="181">0.00013 -0.00008 -0.00013 -0.00005 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00010 0.00004 0.00000 0.00000 0.00009 -0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00013 0.00027 0.00003 -0.00017 -0.00005 0.00011 -0.00024 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00005 0.00006 -0.00002 0.00009 -0.00007 -0.00003 -0.00011 0.00014 0.00003 -0.00003 0.00000 -0.00003 -0.00007 0.00010 0.00004 0.00003 -0.00007 -0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00001 -0.00003 0.00003 -0.00007 -0.00005 0.00005 0.00017 0.00004 -0.00013 0.00001 0.00004 -0.00005 -0.00009 -0.00008 0.00017 -0.00243 -0.00233 -0.00254 0.00009 -0.00013 0.00014 -0.00008 0.00026 0.00004 0.00000 -0.00011 -0.00016 -0.00027 -0.00035 -0.00046 0.00015 0.00016 0.00003 0.00004 -0.00018 -0.00023 -0.00026 -0.00031 -0.00047 -0.00059 -0.00024 -0.00036 0.00044 0.00047 0.00022 0.00025 -0.00014 -0.00013 -0.00003 -0.00002 0.00027 0.00056 0.00016 0.00045 0.00010 0.00010 0.00022 0.00022 -0.00050 -0.00037 -0.00054 -0.00062 -0.00049 -0.00066 -0.00010 -0.00013 -0.00011 -0.00013 -0.00088 -0.00096 -0.00075 -0.00088 -0.00096 -0.00075 -0.00004 -0.00004 -0.00007 -0.00008 -0.00014 -0.00015 -0.00044 -0.00044 0.00008 0.00007 0.00008 0.00007 0.00006 0.00011 0.00008 0.00014 -0.00011 -0.00010 -0.00010 -0.00010 0.00006 0.00007 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00002 0.00000 -0.00008 0.00008 0.00001 -0.00003 -0.00003 -0.00004 -0.00002 0.00009 0.00005 0.00005 0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00026 0.00020 -0.00010 0.00010 -0.00001 -0.00009 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00011 -0.00012 0.00002 0.00010 -0.00009 0.00000 -0.00004 0.00011 -0.00007 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00006 -0.00002 0.00008 -0.00002 -0.00003 0.00006 -0.00005 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00014 0.00012 -0.00004 0.00003 0.00003 0.00000 -0.00003 -0.00012 0.00011 -0.00002 0.00004 0.00003 -0.00124 -0.00099 -0.00096 -0.00037 -0.00025 -0.00022 -0.00009 -0.00026 -0.00014 -0.00059 -0.00044 -0.00032 -0.00017 -0.00038 -0.00023 -0.00011 -0.00022 0.00007 -0.00004 -0.00022 -0.00012 -0.00021 -0.00011 0.00014 0.00015 0.00001 0.00003 -0.00011 0.00001 0.00002 0.00014 0.00028 0.00009 0.00013 -0.00006 -0.00028 -0.00054 -0.00012 -0.00038 -0.00007 0.00001 -0.00009 -0.00001 -0.00145 -0.00143 -0.00138 -0.00144 -0.00142 -0.00136 -0.00005 -0.00001 0.00013 0.00017 -0.00146 -0.00158 -0.00156 -0.00165 -0.00178 -0.00175 0.00000 0.00003 -0.00011 -0.00008 0.00004 -0.00003 0.00031 0.00024 -0.00002 0.00010 -0.00009 0.00002 0.00008 -0.00002 0.00004 -0.00006 0.00005 0.00002 -0.00006 -0.00009 -0.00007 0.00000 0.00003 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00016 -0.00008 -0.00021 0.00003 0.00005 -0.00003 -0.00002 -0.00006 -0.00001 0.00019 0.00009 0.00005 0.00001 0.00012 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00007 0.00000 -0.00002 0.00000 -0.00001 -0.00007 -0.00001 0.00000 -0.00006 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00001 0.00023 -0.00027 0.00005 0.00010 -0.00033 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 -0.00007 0.00008 0.00008 0.00000 -0.00008 -0.00006 -0.00001 0.00007 0.00003 0.00002 -0.00005 -0.00003 -0.00008 0.00011 0.00005 0.00001 -0.00006 -0.00005 -0.00001 0.00006 -0.00003 -0.00001 0.00003 -0.00006 -0.00008 0.00013 -0.00002 -0.00003 0.00005 -0.00007 0.00009 -0.00002 -0.00003 -0.00003 0.00006 -0.00021 0.00007 0.00001 0.00019 0.00007 -0.00013 -0.00001 -0.00008 0.00006 -0.00011 -0.00005 0.00020 -0.00367 -0.00332 -0.00350 -0.00029 -0.00038 -0.00007 -0.00017 0.00000 -0.00009 -0.00059 -0.00055 -0.00048 -0.00044 -0.00073 -0.00068 0.00004 -0.00006 0.00010 0.00000 -0.00039 -0.00035 -0.00047 -0.00042 -0.00033 -0.00043 -0.00023 -0.00033 0.00034 0.00048 0.00024 0.00038 0.00014 -0.00004 0.00010 -0.00008 -0.00001 0.00002 0.00003 0.00006 0.00003 0.00011 0.00013 0.00021 -0.00196 -0.00180 -0.00191 -0.00206 -0.00191 -0.00202 -0.00016 -0.00014 0.00002 0.00004 -0.00234 -0.00255 -0.00231 -0.00252 -0.00273 -0.00249 -0.00004 -0.00001 -0.00018 -0.00015 -0.00010 -0.00017 -0.00013 -0.00020 0.00006 0.00016 -0.00002 0.00009 0.00014 0.00009 0.00012 0.00007 -0.00006 -0.00009 -0.00016 -0.00019 -0.00001 0.00006 0.00004 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.31616 3.03695 3.52137 3.53699 1.87587 2.43754 2.43712 2.43718 2.43725 2.81544 2.81661 2.69998 2.67319 2.69909 2.67523 2.67253 2.86387 2.67487 2.86644 2.66027 2.06904 2.66098 2.06774 2.66344 2.06651 2.66337 2.06655 2.66125 2.66248 2.06451 2.06455 2.09078 2.08723 2.08224 2.08207 2.09268 2.08622 1.96044 1.75281 1.79192 2.03499 2.00486 1.88763 1.95042 2.16932 2.05589 2.05797 2.16963 2.05547 2.05809 2.08699 2.07872 2.11718 2.10485 2.05606 2.12128 2.05305 2.13483 2.09521 2.05059 2.13979 2.09280 2.10704 2.09572 2.08040 2.10365 2.07957 2.09988 2.09723 2.10761 2.07834 2.09746 2.10792 2.07780 2.07255 2.07317 2.13746 2.07132 2.07381 2.13805 2.05439 2.13294 2.09585 2.05530 2.13202 2.09586 1.92374 1.94335 1.93924 1.86707 1.88593 1.90218 1.93658 1.94209 1.93912 1.87787 1.90628 1.85918 -0.37265 -2.54714 1.79047 1.28666 -1.88110 -0.83579 2.27963 -3.12624 -0.01081 -2.87006 0.22435 -0.73672 2.35769 1.57003 -1.61875 -3.13752 0.00356 0.00374 -3.13837 3.13917 0.00071 -0.00339 3.14133 3.10940 -0.04709 -0.00543 3.12126 -3.11477 0.03611 0.00019 -3.13212 3.08340 -0.05814 -0.00923 3.13242 -3.08808 0.04015 0.00586 3.13409 0.00630 -3.13932 -3.12074 0.01682 -1.23754 0.83165 2.95554 1.88880 -2.32520 -0.20131 0.00751 -3.13480 -3.13413 0.00674 3.05075 -1.14210 0.92640 -0.09079 1.99955 -2.21514 0.00413 -3.13647 3.13651 -0.00408 -0.00058 3.14042 -3.12865 0.01235 3.13897 -0.00209 0.00135 -3.13971 -3.14092 -0.00258 0.00138 3.13972 3.13890 -0.00367 -0.00323 3.13738 3.13729 -0.00372 -0.00104 3.14113</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">0.000027 0.000008 0.006917 0.001261</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.586531e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 2 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 3 10 11 36 8 9 8 9 18 19 12 14 13 15 16 22 17 23 20 24 21 25 18 26 19 27 20 21 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7548 1.6071 1.8635 1.8717 0.9926 1.2899 1.2897 1.2897 1.2897 1.4898 1.4904 1.4287 1.4146 1.4282 1.4157 1.4142 1.5155 1.4155 1.5168 1.4078 1.0949 1.4081 1.0942 1.4095 1.0935 1.4094 1.0936 1.4083 1.409 1.0925 1.0925 1.1064 1.1045 1.1019 1.1018 1.1074 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 10 1 4 4 6 5 5 7 1 1 12 1 1 13 10 10 16 11 11 17 10 10 20 11 11 21 12 12 18 13 13 19 8 8 16 9 9 17 14 14 18 15 15 19 12 12 12 30 30 31 13 13 13 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 10 11 10 11 11 36 6 18 18 7 19 19 12 14 14 13 15 15 16 22 22 17 23 23 20 24 24 21 25 25 18 26 26 19 27 27 16 20 20 17 21 21 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">112.3286 100.4278 102.6562 116.6119 114.8669 108.1473 111.7697 124.2895 117.7953 117.9151 124.308 117.7712 117.9208 119.5757 119.1061 121.3008 120.5943 117.8037 121.545 117.6346 122.317 120.0429 117.4883 122.6 119.9117 120.7262 120.0801 119.1917 120.5274 119.15 120.3181 120.1653 120.7575 119.0768 120.1771 120.7757 119.0472 118.7518 118.7882 122.46 118.6789 118.822 122.4988 117.7118 122.2036 120.0846 117.7614 122.1579 120.0806 110.2343 111.3416 111.1099 106.964 108.0518 108.9942 110.9585 111.2784 111.1004 107.6002 109.2244 106.5117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">3 10 11 2 2 3 3 11 11 2 2 3 3 10 10 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 22 22 10 10 10 16 16 16 11 11 23 23 11 11 11 17 17 17 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 8 8 16 16 9 9 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 19 19 19 19 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">36 36 36 12 14 12 14 12 14 13 15 13 15 13 15 16 20 16 20 17 21 17 21 16 22 16 22 20 24 20 24 17 23 17 23 21 25 21 25 18 26 18 26 30 31 32 30 31 32 19 27 19 27 33 34 35 33 34 35 18 28 18 28 19 29 19 29 8 20 8 20 9 21 9 21 14 28 14 28 15 29 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-21.1409 -145.7499 102.7868 73.7365 -107.7574 -47.8832 130.623 -179.1203 -0.6142 -164.4087 12.8856 -42.1836 135.1107 89.9976 -92.7081 -179.7689 0.2072 0.2087 -179.8151 179.8838 0.0603 -0.1672 180.0094 178.1746 -2.6735 -0.2979 178.854 -178.4824 2.0415 -0.003 -179.4791 176.6576 -3.329 -0.534 179.4794 -176.9333 2.2996 0.3338 179.5667 0.3593 -179.8764 -178.8127 0.9515 -70.7935 47.7534 169.4495 108.3385 -133.1146 -11.4185 0.4394 -179.6028 -179.5736 0.3841 174.9292 -65.2918 53.2111 -5.0571 114.722 -126.7751 0.2389 -179.7057 179.7196 -0.225 -0.0272 179.9431 -179.2511 0.7192 179.8463 -0.1289 0.0781 -179.8971 -179.9695 -0.1529 0.0721 179.8887 179.8487 -0.2056 -0.1761 179.7697 179.7543 -0.2166 -0.0621</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.022129"
                                 y3="1.918659"
                                 z3="0.502556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.069811"
                                 y3="2.183417"
                                 z3="2.15827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.030446"
                                 y3="3.201803"
                                 z3="-0.257677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.464743"
                                 y3="-3.1071"
                                 z3="0.259141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.519534"
                                 y3="-1.958116"
                                 z3="0.75735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.741793"
                                 y3="-1.493478"
                                 z3="-0.409453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.41142"
                                 y3="-1.679883"
                                 z3="-1.385709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.674193"
                                 y3="-1.940704"
                                 z3="-0.026711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.004894"
                                 y3="-1.503695"
                                 z3="-0.2500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.420797"
                                 y3="0.780942"
                                 z3="0.327077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.511776"
                                 y3="0.865126"
                                 z3="0.233405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.660658"
                                 y3="1.269031"
                                 z3="-0.103174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.002877"
                                 y3="0.656494"
                                 z3="-1.059948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.23396"
                                 y3="-0.564432"
                                 z3="0.65403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.141054"
                                 y3="0.338517"
                                 z3="1.362407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.732432"
                                 y3="0.353987"
                                 z3="-0.219814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.162005"
                                 y3="-0.135172"
                                 z3="-1.209345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.533577"
                                 y3="-0.98661"
                                 z3="0.100793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.779839"
                                 y3="-0.668712"
                                 z3="-0.078627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.29311"
                                 y3="-1.46678"
                                 z3="0.542778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.289337"
                                 y3="-0.442417"
                                 z3="1.214762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.931027"
                                 y3="2.696754"
                                 z3="-0.426581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.358311"
                                 y3="1.224063"
                                 z3="-2.277363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.267756"
                                 y3="-0.945366"
                                 z3="1.002144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.75667"
                                 y3="0.533201"
                                 z3="2.373129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.718381"
                                 y3="0.694059"
                                 z3="-0.556412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.581082"
                                 y3="-0.329411"
                                 z3="-2.202949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.169437"
                                 y3="-2.524868"
                                 z3="0.79311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.80388"
                                 y3="-0.868357"
                                 z3="2.081719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.142217"
                                 y3="3.280881"
                                 z3="0.484085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.081521"
                                 y3="3.212683"
                                 z3="-0.923341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.793913"
                                 y3="2.829651"
                                 z3="-1.093841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.994467"
                                 y3="1.151303"
                                 z3="-3.171769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.416095"
                                 y3="0.711083"
                                 z3="-2.525179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.12121"
                                 y3="2.302883"
                                 z3="-2.169371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.060869"
                                 y3="3.142665"
                                 z3="2.423507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N2O6P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.1333609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N2O6P/c1-9-7-11(15(17)18)3-5-13(9)23(21,22)14-6-4-12(16(19)20)8-10(14)2/h3-8,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,14,15,16,17,12,13,18,19,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:36P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s12;s13;s8s16;s9s17;s14s18;s15s19;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.677426 0.000000 1.492373 2.623730 0.000000 6.741626 7.222080 7.728671 0.000000 6.731699 6.986727 7.645739 10.062513 0.000000 6.759973 7.340811 7.395146 2.163712 11.331143 0.000000 6.749778 7.484495 7.397109 10.113411 2.163748 11.197410 0.000000 6.101659 6.654930 6.932756 1.219041 10.223851 1.219128 10.180103 0.000000 6.091535 6.614348 6.891765 9.617908 1.219060 10.747875 1.219074 9.691520 0.000000 1.845868 2.746291 2.852294 4.938329 7.473672 4.938266 7.461132 4.256420 6.844128 0.000000 1.844295 2.742674 2.842476 7.176212 4.930247 7.654446 4.930094 6.797540 4.248160 2.935276 0.000000 2.825999 3.661378 3.267643 4.747264 8.835752 4.149537 8.689041 3.789798 8.152929 1.400215 4.205429 0.000000 2.820965 4.052797 3.355092 7.598338 4.744010 8.063835 4.145231 7.238527 3.786098 3.696061 1.399096 4.799914 0.000000 2.786834 3.393115 4.057608 4.130261 6.896572 4.723842 7.040301 3.767325 6.373601 1.397082 3.124040 2.443443 3.860763 0.000000 2.779575 2.885672 3.941889 7.531668 4.129739 8.284623 4.724550 7.319296 3.767649 3.735563 1.395691 5.105901 2.447040 3.564805 0.000000 4.131192 4.843465 4.670780 3.569986 9.586425 2.736169 9.439596 2.487933 8.932679 2.413511 5.288515 1.414076 5.804404 2.801689 6.082886 0.000000 4.124033 5.126241 4.715169 8.316014 3.570568 9.042259 2.734429 8.128011 2.487858 4.919546 2.409435 6.090879 1.411606 4.793844 2.807246 6.982242 0.000000 4.609235 5.221751 5.472041 2.321341 9.128730 2.322388 9.094135 1.492500 8.561304 2.763925 5.376067 2.427243 5.890622 2.402612 5.962304 1.392671 6.875480 0.000000 4.599201 5.186777 5.434263 8.604241 2.321198 9.563010 2.322280 8.549346 1.492423 5.414121 2.755745 6.725731 2.424202 5.068120 2.403478 7.582880 1.394599 7.322520 0.000000 4.101603 4.638658 5.249385 2.736255 7.831019 3.577831 7.945078 2.493688 7.341030 2.420684 4.473327 2.834962 5.052972 1.395854 4.857232 2.443028 5.882295 1.401668 6.156603 0.000000 4.093478 4.260347 5.144840 8.254666 2.735022 9.236023 3.577291 8.197800 2.492985 4.946711 2.415047 6.329964 2.834941 4.559553 1.396499 7.210930 2.446816 6.934640 1.401662 5.715295 0.000000 3.192156 3.993745 2.949063 6.042121 9.720159 5.045666 9.469493 4.970366 8.980746 2.553259 4.850664 1.488652 5.376544 3.831852 5.872628 2.484665 6.764434 3.769398 7.515528 4.322223 7.158305 0.000000 3.161613 4.717566 3.149481 7.687703 6.054050 7.828512 5.065140 7.174419 4.984820 3.834437 2.540934 4.569599 1.489865 4.302516 3.826853 5.559335 2.498298 5.871394 3.778999 5.341040 4.324460 4.898228 0.000000 2.921688 3.352590 4.340792 4.779105 5.880333 5.679623 6.204385 4.633134 5.447975 2.182970 2.652466 3.442566 3.460340 1.095374 2.753273 3.896855 4.160572 3.388174 4.198527 2.141249 3.598760 4.732790 4.255077 0.000000 2.902959 2.369572 4.151670 7.511772 4.793386 8.250887 5.690677 7.296262 4.645504 3.787347 2.179120 5.117256 3.444102 3.619940 1.098732 6.073361 3.905869 5.954834 3.398369 4.873482 2.154696 5.873146 4.718374 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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="264">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="264">0.74220 1.22735 0.95389 1.02572 1.01497 0.31364 1.83308 1.83440 1.82801 0.16383 0.16410 0.16616 0.62285 0.61264 0.53797 0.37699 0.23332 0.20959 1.13226 0.85959 0.92668 0.94959 1.31110 1.08166 1.08175 0.56431 0.37284 0.40842 1.13249 0.85919 0.94910 1.00584 1.21958 1.04671 1.13932 0.47367 0.35681 0.44163 1.13260 0.85892 0.98323 0.90599 1.34405 0.95365 1.05065 0.41725 0.18362 0.34420 1.13260 0.85892 0.98320 0.90643 1.19129 1.09115 1.06585 0.35740 0.34024 0.24732 1.13260 0.85892 0.98321 0.90543 1.01045 1.30649 1.03162 0.22110 0.39217 0.33291 1.13260 0.85892 0.98323 0.90561 1.22152 1.14490 0.98217 0.37583 0.37195 0.19788 1.15950 0.83052 0.90152 0.56074 1.00638 0.99435 0.98046 0.14923 0.11476 0.26881 1.15950 0.83051 0.90145 0.56095 1.01618 0.99759 0.96754 0.22428 0.25697 0.05027 1.17430 0.81381 0.73350 0.63594 0.90218 0.91858 0.81808 0.05657 0.03449 0.19742 1.17429 0.81381 0.73268 0.61933 0.87032 0.83597 0.93633 0.15733 0.16125 0.07455 1.17440 0.81382 0.76089 0.39597 0.90015 0.92708 0.75819 -0.23558 -0.05776 0.11771 1.17439 0.81382 0.76014 0.38579 0.86432 0.80313 0.92121 -0.08194 0.05418 -0.18368 1.17435 0.81395 0.75573 0.52921 0.94361 0.91384 0.77074 0.11909 -0.06875 0.21228 1.17436 0.81398 0.75400 0.54385 0.86715 0.80003 0.95936 -0.00444 0.11000 0.18639 1.17435 0.81393 0.75327 0.57865 0.94639 0.90864 0.77333 0.20848 0.15939 0.21870 1.17435 0.81392 0.75304 0.58424 0.87198 0.80557 0.95110 0.18771 0.20282 0.21139 1.17439 0.81389 0.77184 0.35492 0.84759 0.88926 0.84401 -0.09753 -0.15179 0.16517 1.17440 0.81389 0.77145 0.36258 0.79743 0.81798 0.96447 0.04261 0.13215 -0.25735 1.17435 0.81401 0.75243 0.57353 0.89745 0.96276 0.77008 0.08839 0.18143 0.20379 1.17435 0.81400 0.75191 0.57517 0.87769 0.81499 0.93597 0.14313 0.18919 0.11873 1.17411 0.81429 0.71880 0.74601 0.95838 0.87680 0.92922 0.24389 0.14637 0.23315 1.17411 0.81427 0.71886 0.74728 0.92982 0.94462 0.88949 0.23084 0.23272 0.17590 0.51382 0.21916 0.50703 0.18480 0.50593 0.19771 0.50588 0.19611 0.50602 0.20101 0.50594 0.20039 0.50669 0.24512 0.49565 0.20412 0.51226 0.25182 0.51149 0.24492 0.50783 0.24240 0.49874 0.20775 0.46083 0.13308</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5157 3.6820 0.8988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-184.9222 -152.1802 -133.0632</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0538 1.7916 3.1346</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-28.2003 4.5417 23.6587 -5.0538 1.7916 3.1346</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.7007 -33.1669 -14.5151 -3.0569 154.9322 14.5802 2.0314 -0.0256 26.2087 -2.7975</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11017.0999 -2615.7950 -914.2498 68.1988 113.1665 -70.4633 123.5557 107.7912 1.5777 -2244.1121 -1660.0637 -502.6554 -54.3913 42.8203 60.6192</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="-0.011463"
                                 y3="1.900122"
                                 z3="0.165016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.057718"
                                 y3="2.422149"
                                 z3="1.839681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.027284"
                                 y3="3.137168"
                                 z3="-0.860809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.604937"
                                 y3="-3.153978"
                                 z3="-0.140424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.691347"
                                 y3="-1.705849"
                                 z3="1.258505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.015051"
                                 y3="-1.362826"
                                 z3="-0.068989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.700981"
                                 y3="-1.684489"
                                 z3="-1.022117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.83651"
                                 y3="-1.886646"
                                 z3="-0.076412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.181691"
                                 y3="-1.381756"
                                 z3="0.11899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.487802"
                                 y3="0.763632"
                                 z3="0.125083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.535632"
                                 y3="0.848364"
                                 z3="0.105904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.80473"
                                 y3="1.317487"
                                 z3="0.140932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.12711"
                                 y3="0.495134"
                                 z3="-1.145187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.278912"
                                 y3="-0.633284"
                                 z3="0.047348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.124256"
                                 y3="0.469917"
                                 z3="1.336549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.894923"
                                 y3="0.41947"
                                 z3="0.069582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.33567"
                                 y3="-0.241005"
                                 z3="-1.111832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.66498"
                                 y3="-0.969064"
                                 z3="-0.005972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.90818"
                                 y3="-0.607437"
                                 z3="0.122826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.369484"
                                 y3="-1.521171"
                                 z3="-0.016837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.324363"
                                 y3="-0.266317"
                                 z3="1.358932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.055476"
                                 y3="2.808163"
                                 z3="0.249205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.511157"
                                 y3="0.877972"
                                 z3="-2.477418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.261048"
                                 y3="-1.036659"
                                 z3="0.045145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.641407"
                                 y3="0.76771"
                                 z3="2.272196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.92445"
                                 y3="0.78809"
                                 z3="0.075934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.838039"
                                 y3="-0.534152"
                                 z3="-2.037893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.23613"
                                 y3="-2.604057"
                                 z3="-0.072685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.802046"
                                 y3="-0.571437"
                                 z3="2.292905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.801514"
                                 y3="3.166151"
                                 z3="1.264844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.424858"
                                 y3="3.374343"
                                 z3="-0.45912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.113805"
                                 y3="3.047515"
                                 z3="0.057516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.168387"
                                 y3="0.58881"
                                 z3="-3.313086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.536187"
                                 y3="0.375097"
                                 z3="-2.628719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.315516"
                                 y3="1.963327"
                                 z3="-2.527581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.246403"
                                 y3="3.361606"
                                 z3="1.940986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N2O6P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.1333609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N2O6P/c1-9-7-11(15(17)18)3-5-13(9)23(21,22)14-6-4-12(16(19)20)8-10(14)2/h3-8,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,14,15,16,17,12,13,18,19,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:36P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s12;s13;s8s16;s9s17;s14s18;s15s19;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.754752 0.000000 1.607124 2.793712 0.000000 6.836463 7.462655 7.813603 0.000000 6.835261 7.101400 7.787750 10.491309 0.000000 6.837006 7.311558 7.531950 2.280734 11.786418 0.000000 6.847682 7.630005 7.489153 10.447428 2.280743 11.759138 0.000000 6.138320 6.713716 6.998760 1.289905 10.613693 1.289729 10.581774 0.000000 6.143427 6.699394 6.965206 9.949179 1.289682 11.198335 1.289743 10.032818 0.000000 1.863539 2.781307 2.956140 5.013452 7.676143 5.005544 7.680362 4.275327 7.006059 0.000000 1.871682 2.832233 2.935279 7.333895 5.012231 7.869737 5.003790 6.936693 4.274033 3.024682 0.000000 2.853487 3.413518 3.468275 4.828448 9.086961 4.187398 9.094596 3.800241 8.430262 1.428743 4.365782 0.000000 2.874737 4.170886 3.420909 7.723084 4.829685 8.420510 4.187895 7.436878 3.801490 3.840997 1.428231 5.162694 0.000000 2.835210 3.746925 4.075246 4.177512 7.155544 4.793410 7.139166 3.773955 6.504209 1.414586 3.181252 2.478384 3.781064 0.000000 2.824761 2.970751 4.070839 7.784351 4.179018 8.460662 4.795595 7.483456 3.776116 3.821110 1.415693 5.142255 2.481865 3.802715 0.000000 4.157247 4.676337 4.817691 3.649350 9.890759 2.773215 9.884323 2.495209 9.253744 2.432234 5.447587 1.414230 6.143799 2.819983 6.151282 0.000000 4.173496 5.226749 4.773314 8.513653 3.648764 9.475335 2.772434 8.400283 2.494800 5.079875 2.430996 6.457773 1.415497 4.774091 2.822677 7.356184 0.000000 4.648617 5.283853 5.552001 2.382320 9.470090 2.383664 9.448048 1.489766 8.857173 2.785590 5.510165 2.447432 6.081939 2.410168 6.114595 1.409471 7.124752 0.000000 4.653304 5.277720 5.520641 8.889733 2.382427 9.953789 2.384339 8.840004 1.490441 5.567446 2.783636 6.983468 2.448619 5.187705 2.411680 7.870565 1.409404 7.582883 0.000000 4.159156 4.933629 5.281885 2.771026 8.163186 3.649377 8.134474 2.494662 7.553683 2.453127 4.569430 2.876162 5.055493 1.407768 5.098018 2.469923 5.948665 1.408279 6.345351 0.000000 4.152906 4.347119 5.267304 8.570908 2.772175 9.511358 3.650879 8.443075 2.496263 5.073471 2.451968 6.446529 2.878165 4.800526 1.408119 7.365516 2.470919 7.155957 1.408958 5.990600 0.000000 3.177679 3.415432 3.241963 6.172502 9.894540 5.124206 9.923494 5.031833 9.242473 2.579364 4.993959 1.515491 5.844110 3.878207 5.786133 2.538266 7.210867 3.834587 7.757242 4.391412 7.168422 0.000000 3.216460 4.845946 3.175561 7.689264 6.173106 8.213739 5.122376 7.328084 5.031951 3.972384 2.583607 5.067131 1.516839 4.054975 3.884423 5.993591 2.538855 6.025942 3.835809 5.183601 4.394848 5.658113 0.000000 2.949804 3.901930 4.277409 4.835995 6.111553 5.764369 6.091349 4.655330 5.454169 2.179991 2.604816 3.467203 3.076781 1.094880 3.102769 3.914838 3.861094 3.404986 4.191985 2.164276 3.895464 4.757429 3.629029 0.000000 2.907670 2.410656 4.267854 7.759974 4.852636 8.285027 5.774593 7.384103 4.667988 3.795005 2.170372 4.961117 3.462471 3.929503 1.094193 5.968562 3.916590 6.030271 3.413075 5.154211 2.176145 5.506056 4.752678 3.440180 0.000000 5.038054 5.428263 5.511614 3.960909 10.968745 2.415958 10.964450 2.680514 10.336546 3.437087 6.460433 2.185794 7.162503 3.912937 7.167611 1.093548 8.408294 2.163461 8.942318 3.445163 8.414320 2.757496 6.924213 5.007791 6.923472 0.000000 5.059364 6.241171 5.459381 9.041445 3.959024 10.081996 2.413634 8.995801 2.678802 5.892986 3.436320 7.232028 2.187152 5.526413 3.915618 8.071527 1.093572 7.785444 2.163099 6.602440 3.445870 7.995151 2.757110 4.625373 5.009681 9.110313 0.000000 5.029241 5.802187 6.201758 2.432746 8.088494 3.977550 8.046413 2.697530 7.520294 3.455493 5.116375 3.968305 5.458306 2.194224 5.517991 3.451601 6.140749 2.172387 6.463533 1.092494 6.199486 5.483345 5.652382 2.524196 5.648236 4.330798 6.711339 0.000000 5.017905 4.905583 6.193821 9.125129 2.434406 10.128189 3.979222 9.053622 2.699248 5.870634 3.454770 7.200591 3.970322 5.555401 2.194086 8.072694 3.452379 7.823005 2.172970 6.657678 1.092513 7.913534 5.486796 4.666646 2.542067 9.105767 4.331108 6.796110 0.000000 3.255278 2.900413 3.495081 6.720949 9.791073 5.711179 10.052429 5.609896 9.258942 2.965972 5.052337 2.163503 6.101959 4.270401 5.615873 3.188801 7.410960 4.411411 7.782298 4.878560 7.022610 1.106424 6.151375 5.060162 5.148478 3.402284 8.287580 5.950121 7.657250 0.000000 2.896092 3.434314 2.442533 6.890087 9.727866 5.956715 9.588431 5.800046 8.989676 2.834639 4.731311 2.176011 5.429635 4.198902 5.688107 3.342438 6.832310 4.539651 7.503373 4.915764 7.043668 1.104519 5.079135 4.938957 5.548796 3.636337 7.549354 5.993848 7.868745 1.776869 0.000000 4.261135 4.474264 4.189393 6.224059 10.962566 4.804357 10.949314 4.988605 10.297012 3.480887 6.062569 2.171089 6.849098 4.645966 6.869741 2.637171 8.226567 4.042076 8.815621 4.890917 8.246302 1.101859 6.540107 5.614656 6.574555 2.400518 8.969442 5.956750 8.986349 1.787127 1.796182 0.000000 4.309115 5.904886 4.162782 8.363741 6.210970 9.016745 4.784940 8.103858 4.974161 5.021880 3.486723 6.098615 2.170315 4.966880 4.651364 6.945131 2.626150 6.884195 4.032788 5.992457 4.888279 6.701059 1.101775 4.452193 5.612939 7.863428 2.382204 6.332011 5.953330 7.231877 6.082945 7.541360 0.000000 3.229640 4.950732 3.327467 6.713951 6.783548 7.245088 5.787760 6.363617 5.676015 3.439609 2.949752 4.440810 2.178603 3.387145 4.272505 5.188211 3.243090 5.131800 4.461694 4.342889 4.907819 5.205987 1.107403 3.127010 5.039308 6.107722 3.475347 4.805664 5.981984 5.838669 4.740298 5.998341 1.782725 0.000000 3.002490 4.601007 2.441136 8.181510 6.851657 8.416958 5.899601 7.660153 5.756842 4.041594 2.868247 4.951213 2.173773 4.483716 4.220881 6.023075 3.308240 6.305773 4.511695 5.659045 4.910373 5.246891 1.103987 4.254926 4.957173 6.862700 3.583339 6.285038 5.987065 5.725313 4.501100 6.110296 1.798250 1.772021 0.000000 2.314411 0.992638 2.824063 8.385738 7.469424 8.097287 7.999717 7.579580 7.083518 3.613092 3.368385 4.089991 4.612827 4.676708 3.500506 5.413769 5.642878 6.151768 5.698036 5.875155 4.793167 3.751110 5.224014 4.816270 2.963787 6.069524 6.626331 6.768084 5.313687 3.128125 3.591142 4.759992 6.244012 5.466755 4.802736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3964167 0.1164912 0.1009112</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= 252 252 252 252 252 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14196 NPrTT= 72911 LenC2= 11778 LenP2D= 36817.</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= 264 RedAO= T EigKep= 4.61D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 251 251 251 251 252 MxSgAt= 36 MxSgA2= 36.</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">-1440.94198979515</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1440.93446338755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007526407592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.55087338451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.383590003048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.55104238948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169004978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98941099414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">40.561631395345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1414.01952691188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-20.030115917736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1439.85700893944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-25.837482027567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1429.02341885748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.833590081959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1440.92890402376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.905485166279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.58497830799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.656074284230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.70825211523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123273807239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.70705820116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001193914070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.73892358077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031865379610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74757881005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008655229282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74874851005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001169700000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74888619631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137686257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74897561454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089418229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899720487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021590330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899807986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000874992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899820033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899820916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899820994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899821005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899821048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.74899821048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1441.74899821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.437659356444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.472415775958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.548690694562e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   402653184 MDV=   402508907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508907 LenY=   402438770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.02896530e-01 1.44861406e+00 3.53614954e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002578016 -0.090371760 0.029566880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001094058 0.009263303 0.035859872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627660 0.100119578 -0.061435626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018632029 -0.091152981 0.023067603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038886589 -0.034649489 0.080368915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082891120 0.037366821 -0.030152149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030197100 -0.012459890 -0.090179175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054643899 0.045553657 0.005919609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058413290 0.039851938 0.008314019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011785075 0.006834014 0.002057290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009133406 0.009381481 0.008906459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017498581 -0.003008884 -0.005670738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010757362 -0.006851998 -0.011258895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004418095 -0.012794118 0.003393195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003808951 -0.005260303 0.015271303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004601747 0.004908043 -0.002789686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822964 0.001022881 -0.007360020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004534121 -0.000361790 0.001705234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002801574 0.000839779 0.003817641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539081 -0.012377208 0.002897299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008107696 -0.005666484 0.008133643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003339367 0.023112853 -0.010526687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006501439 0.015283331 -0.015121562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024421 0.002562349 -0.001150624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001061970 0.001542318 -0.004445946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381798 -0.000988651 0.000358871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000139066 0.000149998 0.001637871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001122793 0.000748939 -0.000458558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291800 -0.000154594 -0.001505794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000229194 0.001448076 0.003293037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001958360 -0.004409878 0.004811895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004935735 -0.004077836 0.000386702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003301972 -0.003969800 0.000085086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004398532 -0.001626288 0.000541700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001230748 -0.003953907 0.002605841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478983 -0.005853501 -0.000944503</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.100119578</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026275435</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79379534835</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384178711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046438760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384153040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000256709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384186922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384198292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384211180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384211887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384211917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384211921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384211917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1441.79384212</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.435823310914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.389337167192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.508330683894e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230878 IEndB=      230878 NGot=   402653184 MDV=   402508907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508907 LenY=   402438770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-76.497946 -18.818439 -18.818416 -18.816949 -18.816840 -18.810010 -18.757826 -14.228738 -14.227228 -9.999288 -9.997527 -9.974278 -9.971428 -9.969863 -9.968982 -9.961396 -9.959331 -9.958775 -9.957926 -9.956831 -9.954493 -9.917693 -9.913506 -6.470587 -4.688250 -4.686003 -4.684981 -1.128065 -1.126516 -0.973063 -0.971484 -0.968561 -0.892573 -0.843175 -0.841113 -0.774873 -0.768351 -0.744558 -0.742055 -0.687553 -0.667179 -0.663553 -0.658263 -0.601676 -0.591956 -0.588859 -0.549976 -0.540677 -0.514230 -0.511057 -0.491271 -0.486438 -0.484856 -0.482453 -0.473222 -0.472569 -0.447256 -0.446476 -0.436805 -0.433646 -0.426591 -0.411469 -0.407079 -0.406150 -0.403328 -0.384615 -0.374739 -0.367657 -0.363176 -0.360785 -0.358656 -0.352530 -0.348793 -0.336479 -0.298477 -0.287395 -0.286170 -0.284756 -0.283458 -0.273535 -0.272113 -0.268945 -0.266900 -0.255869 -0.254601 -0.254269 -0.246411 -0.158487 -0.157075 -0.088111 -0.086366 -0.082943 -0.080962 -0.032051 -0.004012 0.023079 0.031811 0.039849 0.045229 0.046893 0.060111 0.075619 0.077930 0.090445 0.096610 0.100642 0.109169 0.111015 0.119832 0.125615 0.130228 0.133083 0.141482 0.147370 0.154607 0.157927 0.162870 0.165079 0.175065 0.179276 0.190095 0.199304 0.204303 0.211108 0.226610 0.228668 0.231989 0.241902 0.249333 0.253882 0.261894 0.266055 0.283384 0.288987 0.294855 0.299521 0.303398 0.308016 0.318342 0.322187 0.325453 0.331082 0.336025 0.337936 0.343174 0.352328 0.357496 0.359510 0.362004 0.365254 0.369422 0.376901 0.391752 0.396872 0.399956 0.415211 0.429414 0.438566 0.448940 0.456076 0.467116 0.472665 0.479486 0.491020 0.506581 0.511067 0.518289 0.520761 0.524277 0.524958 0.548162 0.556771 0.561990 0.575541 0.581482 0.589740 0.596815 0.603575 0.631334 0.649611 0.654405 0.656436 0.658445 0.664274 0.671870 0.686757 0.690801 0.708097 0.724286 0.726364 0.730158 0.746469 0.763929 0.785298 0.792549 0.800438 0.811955 0.827744 0.850272 0.861514 0.865256 0.886592 0.892037 0.898883 0.909422 0.931017 0.948863 0.958562 0.980519 0.994190 1.016330 1.031305 1.033306 1.062768 1.079115 1.087561 1.090455 1.119511 1.137478 1.140152 1.173163 1.201794 1.223417 1.268352 1.279304 1.288513 1.307719 1.357861 1.363436 1.404359 1.434385 1.462176 1.530711 1.535243 1.639887 1.729401 1.733727 4.701499 4.753619 4.824860 6.418967 22.259718 22.278470 22.507140 22.524710 22.539255 22.542277 22.613666 22.617972 22.624933 22.633489 22.667772 22.671165 22.743073 22.751201 31.324719 31.326357 41.418585 41.431431 41.432986 41.502501 41.537710 41.540043 166.816407</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.435823310914D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11372.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T02:18:37.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.139281 -0.688212 -0.624346 -0.174166 -0.174413 -0.174915 -0.174624 0.033745 0.034747 -0.284858 -0.375860 0.445132 0.488657 -0.164059 -0.204677 -0.535127 -0.556125 0.388241 0.380384 -0.418227 -0.395125 -0.841024 -0.857918 0.267027 0.308165 0.296363 0.298017 0.292961 0.293671 0.248186 0.300233 0.235913 0.243587 0.249769 0.293513 0.406083</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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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>
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                           <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">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">0.74225 1.22728 0.95494 1.02483 1.01673 0.39851 1.83194 1.83182 1.82685 0.16432 0.16441 0.16614 0.60143 0.59009 0.52454 0.37991 0.28353 0.20931 1.13239 0.85948 0.93792 0.95473 1.28647 1.07272 1.06980 0.55560 0.34945 0.44363 1.13271 0.85908 0.96147 1.01835 1.22020 1.02183 1.07116 0.49051 0.39372 0.42785 1.13277 0.85881 0.99267 0.92993 1.35735 0.89220 1.03413 0.44069 0.19062 0.36654 1.13277 0.85881 0.99278 0.93026 1.20949 1.09636 0.97755 0.38725 0.37270 0.23670 1.13277 0.85881 0.99279 0.92947 0.96175 1.28701 1.03498 0.22751 0.40310 0.36692 1.13277 0.85881 0.99280 0.92971 1.20676 1.10028 0.97665 0.38604 0.37499 0.23596 1.15967 0.83046 0.89544 0.64560 0.98106 0.96606 0.96012 0.12948 0.09848 0.31146 1.15967 0.83046 0.89529 0.64654 0.99303 0.97228 0.94182 0.21483 0.27613 0.04736 1.17437 0.81384 0.73445 0.66551 0.89205 0.91066 0.80011 0.01476 0.00963 0.24954 1.17437 0.81383 0.73196 0.65883 0.85689 0.81700 0.92683 0.16071 0.15489 0.08902 1.17445 0.81386 0.76213 0.41141 0.90095 0.92556 0.73175 -0.31044 -0.07045 0.18497 1.17445 0.81385 0.75930 0.41939 0.86380 0.78246 0.91286 -0.11210 0.07288 -0.15461 1.17439 0.81399 0.75568 0.54899 0.95452 0.91063 0.74734 0.13080 -0.07200 0.23473 1.17440 0.81399 0.75553 0.54996 0.87223 0.78776 0.94901 0.00897 0.14016 0.14264 1.17437 0.81395 0.75425 0.57976 0.96464 0.90515 0.75093 0.20904 0.16878 0.21625 1.17437 0.81394 0.75374 0.58266 0.88042 0.79776 0.94196 0.18802 0.20635 0.20316 1.17443 0.81394 0.77219 0.35918 0.84416 0.89198 0.82889 -0.14506 -0.17819 0.21988 1.17443 0.81393 0.77136 0.36845 0.78642 0.81325 0.96459 0.00462 0.14085 -0.24447 1.17437 0.81403 0.75389 0.57720 0.90129 0.96973 0.74845 0.07819 0.17264 0.21326 1.17437 0.81402 0.75383 0.57604 0.87824 0.79682 0.94275 0.13442 0.18187 0.12629 1.17415 0.81428 0.72048 0.74576 0.94825 0.85935 0.94211 0.23457 0.14206 0.22941 1.17415 0.81427 0.72005 0.75051 0.92650 0.95379 0.86727 0.22287 0.23734 0.15958 0.51267 0.22060 0.50832 0.18915 0.50599 0.19616 0.50589 0.19483 0.50530 0.19820 0.50521 0.19818 0.50372 0.24036 0.50052 0.21369 0.51073 0.25529 0.51078 0.25248 0.50598 0.25111 0.49919 0.20403 0.46891 0.13715</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.061161 -0.662193 -0.596875 -0.195702 -0.194673 -0.195098 -0.194770 0.022165 0.022597 -0.264903 -0.384336 0.475807 0.467719 -0.199048 -0.194660 -0.537104 -0.542373 0.418609 0.406574 -0.403051 -0.378651 -0.810431 -0.826333 0.266730 0.302532 0.297854 0.299277 0.296501 0.296609 0.255917 0.285794 0.233978 0.236743 0.242910 0.296783 0.393940</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">-4.43454399e-02 1.35363843e+00 3.29846762e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1127 3.4406 0.8384</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.2043 -151.5544 -136.5521</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7236 -1.2163 7.5710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-31.4340 8.2158 23.2182 -4.7236 -1.2163 7.5710</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.0569 -33.0077 -6.4600 5.6890 168.7746 1.5217 9.6303 -16.4666 38.8037 5.2576</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12239.2686 -2529.4330 -876.4464 28.9007 -41.8445 -67.5192 117.3789 14.9988 -20.6008 -2360.7293 -1770.3204 -547.1824 -11.0868 1.6526 72.7607</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">-1441.7938421</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.436E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.337E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-23.3704325,6.1082722,17.2621603,-3.5119125,-0.9043052,5.6288444</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N2O6P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0443454 1.3536384 0.3298468</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="-0.01146331"
                        y3="1.90012198"
                        z3="0.16501572">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027614 -0.000039246 0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053006 -0.000004994 0.000032623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018448 0.000012914 -0.000005707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003593 0.000010635 -0.000012546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003792 0.000003067 -0.000013487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021361 -0.000011776 -0.000009908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001446 0.000003851 0.000003291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029230 -0.000013486 0.000016465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010836 -0.000003175 0.000000937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011408 0.000010192 -0.000017301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012777 0.000011341 0.000013885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005958 -0.000004524 0.000021642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013286 -0.000003137 -0.000000686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002428 0.000000142 -0.000008013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012636 -0.000002301 -0.000013720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005700 -0.000018008 0.000014233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007767 -0.000013091 -0.000006079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000031590 0.000033668 -0.000011931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023512 0.000011963 0.000005862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002815 -0.000008862 0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015793 -0.000009896 -0.000007844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008883 0.000022124 0.000002210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003598 0.000021115 -0.000006360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003346 0.000002932 0.000001517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001749 0.000004704 0.000002158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000437 -0.000002090 -0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000070 0.000005121 -0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001613 0.000002076 -0.000006435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002203 -0.000001570 -0.000001113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000014671 -0.000021471 0.000003811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003955 0.000002142 0.000012719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000287 -0.000000610 -0.000010001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003613 0.000012596 0.000001373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000010598 -0.000010887 -0.000001971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007646 -0.000000950 0.000005054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000027101 -0.000000509 -0.000005330</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.05771764"
                        y3="2.42214949"
                        z3="1.83968109"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02728372"
                        y3="3.13716767"
                        z3="-0.86080908"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60493732"
                        y3="-3.15397844"
                        z3="-0.14042425"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.69134746"
                        y3="-1.70584876"
                        z3="1.25850526"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.01505053"
                        y3="-1.36282641"
                        z3="-0.06898947"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.70098147"
                        y3="-1.68448854"
                        z3="-1.0221173"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.8365099"
                        y3="-1.88664587"
                        z3="-0.07641179"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.18169103"
                        y3="-1.38175626"
                        z3="0.11899029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48780165"
                        y3="0.76363222"
                        z3="0.12508254"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5356321"
                        y3="0.8483641"
                        z3="0.10590432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.80473047"
                        y3="1.3174868"
                        z3="0.14093229"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12710954"
                        y3="0.49513444"
                        z3="-1.14518654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.27891153"
                        y3="-0.63328421"
                        z3="0.04734799"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1242561"
                        y3="0.46991722"
                        z3="1.33654906"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.89492324"
                        y3="0.41946994"
                        z3="0.06958168"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.33567015"
                        y3="-0.2410052"
                        z3="-1.11183188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.66497955"
                        y3="-0.96906376"
                        z3="-0.0059716"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.90818037"
                        y3="-0.60743698"
                        z3="0.1228263"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.36948357"
                        y3="-1.52117108"
                        z3="-0.01683698"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.32436292"
                        y3="-0.26631695"
                        z3="1.35893152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.05547608"
                        y3="2.8081635"
                        z3="0.2492051"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.5111571"
                        y3="0.87797244"
                        z3="-2.47741753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2610485"
                        y3="-1.03665929"
                        z3="0.0451453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.64140702"
                        y3="0.76771022"
                        z3="2.27219613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.92445009"
                        y3="0.78808998"
                        z3="0.07593374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83803883"
                        y3="-0.53415234"
                        z3="-2.0378932"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23612988"
                        y3="-2.60405656"
                        z3="-0.07268451"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80204561"
                        y3="-0.5714372"
                        z3="2.29290465"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.80151404"
                        y3="3.16615091"
                        z3="1.26484392"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.42485806"
                        y3="3.3743432"
                        z3="-0.45911951"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1138046"
                        y3="3.04751461"
                        z3="0.05751587"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.16838692"
                        y3="0.58880994"
                        z3="-3.31308579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.53618709"
                        y3="0.37509711"
                        z3="-2.62871876"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.31551618"
                        y3="1.96332717"
                        z3="-2.52758124"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.24640279"
                        y3="3.3616059"
                        z3="1.94098564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.1333609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N2O6P/c1-9-7-11(15(17)18)3-5-13(9)23(21,22)14-6-4-12(16(19)20)8-10(14)2/h3-8,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,14,15,16,17,12,13,18,19,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:36P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s12;s13;s8s16;s9s17;s14s18;s15s19;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s2;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13N2O6P)]</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="-0.01146"
                        y3="1.90012"
                        z3="0.16502"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.05772"
                        y3="2.42215"
                        z3="1.83968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02728"
                        y3="3.13717"
                        z3="-0.86081"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60494"
                        y3="-3.15398"
                        z3="-0.14042"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.69135"
                        y3="-1.70585"
                        z3="1.2585"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.01505"
                        y3="-1.36283"
                        z3="-0.06899"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.70098"
                        y3="-1.68449"
                        z3="-1.02212"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.83651"
                        y3="-1.88665"
                        z3="-0.07641"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.18169"
                        y3="-1.38176"
                        z3="0.11899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4878"
                        y3="0.76363"
                        z3="0.12508"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53563"
                        y3="0.84836"
                        z3="0.1059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.80473"
                        y3="1.31749"
                        z3="0.14093"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12711"
                        y3="0.49513"
                        z3="-1.14519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.27891"
                        y3="-0.63328"
                        z3="0.04735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.12426"
                        y3="0.46992"
                        z3="1.33655"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.89492"
                        y3="0.41947"
                        z3="0.06958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.33567"
                        y3="-0.24101"
                        z3="-1.11183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.66498"
                        y3="-0.96906"
                        z3="-0.00597"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.90818"
                        y3="-0.60744"
                        z3="0.12283"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.36948"
                        y3="-1.52117"
                        z3="-0.01684"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.32436"
                        y3="-0.26632"
                        z3="1.35893"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.05548"
                        y3="2.80816"
                        z3="0.24921"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.51116"
                        y3="0.87797"
                        z3="-2.47742"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.26105"
                        y3="-1.03666"
                        z3="0.04515"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.64141"
                        y3="0.76771"
                        z3="2.2722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.92445"
                        y3="0.78809"
                        z3="0.07593"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83804"
                        y3="-0.53415"
                        z3="-2.03789"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23613"
                        y3="-2.60406"
                        z3="-0.07269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80205"
                        y3="-0.57144"
                        z3="2.29291"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.80151"
                        y3="3.16615"
                        z3="1.26484"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.42486"
                        y3="3.37434"
                        z3="-0.45912"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.11381"
                        y3="3.04752"
                        z3="0.05752"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.16839"
                        y3="0.58881"
                        z3="-3.31309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.53619"
                        y3="0.3751"
                        z3="-2.62872"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.31552"
                        y3="1.96333"
                        z3="-2.52758"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2464"
                        y3="3.36161"
                        z3="1.94099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C14H13N2O6P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">323.1333609999998</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/C14H13N2O6P/c1-9-7-11(15(17)18)3-5-13(9)23(21,22)14-6-4-12(16(19)20)8-10(14)2/h3-8,21H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,14,15,16,17,12,13,18,19,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:36P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s12;s13;s8s16;s9s17;s14s18;s15s19;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s2;/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-6319.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=000279188-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">000279188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000100 0.000026 0.065777 0.024957</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.636586e-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">2003.3893455128</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-0.011463"
                                 y3="1.900122"
                                 z3="0.165016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.057718"
                                 y3="2.422149"
                                 z3="1.839681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.027284"
                                 y3="3.137168"
                                 z3="-0.860809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.604937"
                                 y3="-3.153978"
                                 z3="-0.140424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.691347"
                                 y3="-1.705849"
                                 z3="1.258505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.015051"
                                 y3="-1.362826"
                                 z3="-0.068989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.700981"
                                 y3="-1.684489"
                                 z3="-1.022117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.83651"
                                 y3="-1.886646"
                                 z3="-0.076412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.181691"
                                 y3="-1.381756"
                                 z3="0.11899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.487802"
                                 y3="0.763632"
                                 z3="0.125083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.535632"
                                 y3="0.848364"
                                 z3="0.105904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.80473"
                                 y3="1.317487"
                                 z3="0.140932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.12711"
                                 y3="0.495134"
                                 z3="-1.145187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.278912"
                                 y3="-0.633284"
                                 z3="0.047348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.124256"
                                 y3="0.469917"
                                 z3="1.336549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.894923"
                                 y3="0.41947"
                                 z3="0.069582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.33567"
                                 y3="-0.241005"
                                 z3="-1.111832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.66498"
                                 y3="-0.969064"
                                 z3="-0.005972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.90818"
                                 y3="-0.607437"
                                 z3="0.122826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.369484"
                                 y3="-1.521171"
                                 z3="-0.016837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.324363"
                                 y3="-0.266317"
                                 z3="1.358932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.055476"
                                 y3="2.808163"
                                 z3="0.249205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.511157"
                                 y3="0.877972"
                                 z3="-2.477418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.261048"
                                 y3="-1.036659"
                                 z3="0.045145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.641407"
                                 y3="0.76771"
                                 z3="2.272196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.92445"
                                 y3="0.78809"
                                 z3="0.075934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.838039"
                                 y3="-0.534152"
                                 z3="-2.037893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.23613"
                                 y3="-2.604057"
                                 z3="-0.072685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.802046"
                                 y3="-0.571437"
                                 z3="2.292905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.801514"
                                 y3="3.166151"
                                 z3="1.264844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.424858"
                                 y3="3.374343"
                                 z3="-0.45912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.113805"
                                 y3="3.047515"
                                 z3="0.057516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.168387"
                                 y3="0.58881"
                                 z3="-3.313086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.536187"
                                 y3="0.375097"
                                 z3="-2.628719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.315516"
                                 y3="1.963327"
                                 z3="-2.527581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.246403"
                                 y3="3.361606"
                                 z3="1.940986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N2O6P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.1333609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N2O6P/c1-9-7-11(15(17)18)3-5-13(9)23(21,22)14-6-4-12(16(19)20)8-10(14)2/h3-8,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,14,15,16,17,12,13,18,19,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:36P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s12;s13;s8s16;s9s17;s14s18;s15s19;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.754752 0.000000 1.607125 2.793712 0.000000 6.836463 7.462654 7.813602 0.000000 6.835261 7.101400 7.787750 10.491308 0.000000 6.837006 7.311558 7.531951 2.280735 11.786418 0.000000 6.847681 7.630005 7.489153 10.447427 2.280742 11.759138 0.000000 6.138320 6.713716 6.998760 1.289905 10.613692 1.289729 10.581774 0.000000 6.143427 6.699394 6.965206 9.949179 1.289682 11.198336 1.289742 10.032819 0.000000 1.863540 2.781306 2.956141 5.013451 7.676142 5.005544 7.680362 4.275327 7.006059 0.000000 1.871682 2.832233 2.935279 7.333894 5.012231 7.869737 5.003789 6.936693 4.274032 3.024682 0.000000 2.853486 3.413517 3.468275 4.828448 9.086961 4.187398 9.094595 3.800242 8.430262 1.428743 4.365781 0.000000 2.874738 4.170887 3.420910 7.723084 4.829684 8.420511 4.187894 7.436878 3.801490 3.840998 1.428232 5.162694 0.000000 2.835211 3.746924 4.075246 4.177511 7.155544 4.793410 7.139166 3.773955 6.504209 1.414585 3.181253 2.478384 3.781065 0.000000 2.824760 2.970751 4.070840 7.784350 4.179017 8.460662 4.795595 7.483456 3.776116 3.821110 1.415693 5.142254 2.481866 3.802715 0.000000 4.157247 4.676336 4.817690 3.649350 9.890758 2.773215 9.884322 2.495210 9.253744 2.432233 5.447586 1.414230 6.143799 2.819982 6.151282 0.000000 4.173496 5.226749 4.773314 8.513653 3.648764 9.475336 2.772434 8.400283 2.494800 5.079876 2.430996 6.457773 1.415497 4.774091 2.822677 7.356184 0.000000 4.648618 5.283853 5.552001 2.382319 9.470090 2.383664 9.448048 1.489765 8.857173 2.785591 5.510166 2.447433 6.081940 2.410168 6.114596 1.409471 7.124752 0.000000 4.653303 5.277720 5.520641 8.889732 2.382427 9.953789 2.384339 8.840004 1.490441 5.567446 2.783636 6.983468 2.448618 5.187706 2.411680 7.870565 1.409404 7.582883 0.000000 4.159156 4.933629 5.281885 2.771026 8.163186 3.649377 8.134474 2.494662 7.553683 2.453126 4.569430 2.876162 5.055494 1.407768 5.098018 2.469923 5.948665 1.408279 6.345351 0.000000 4.152906 4.347119 5.267305 8.570907 2.772174 9.511359 3.650879 8.443076 2.496263 5.073471 2.451969 6.446529 2.878165 4.800527 1.408119 7.365515 2.470920 7.155958 1.408958 5.990600 0.000000 3.177679 3.415432 3.241963 6.172501 9.894539 5.124205 9.923493 5.031833 9.242472 2.579363 4.993958 1.515491 5.844111 3.878206 5.786133 2.538265 7.210866 3.834587 7.757242 4.391412 7.168422 0.000000 3.216461 4.845946 3.175562 7.689263 6.173106 8.213739 5.122376 7.328084 5.031950 3.972385 2.583608 5.067130 1.516840 4.054975 3.884423 5.993591 2.538855 6.025942 3.835809 5.183601 4.394849 5.658113 0.000000 2.949804 3.901930 4.277409 4.835995 6.111552 5.764370 6.091348 4.655331 5.454168 2.179992 2.604815 3.467203 3.076781 1.094881 3.102768 3.914838 3.861093 3.404987 4.191984 2.164277 3.895463 4.757428 3.629028 0.000000 2.907670 2.410656 4.267854 7.759973 4.852636 8.285027 5.774593 7.384103 4.667988 3.795005 2.170372 4.961116 3.462472 3.929503 1.094193 5.968562 3.916590 6.030272 3.413075 5.154211 2.176144 5.506056 4.752679 3.440180 0.000000 5.038054 5.428262 5.511614 3.960909 10.968744 2.415958 10.964449 2.680514 10.336545 3.437086 6.460433 2.185795 7.162504 3.912936 7.167611 1.093548 8.408294 2.163461 8.942318 3.445162 8.414320 2.757496 6.924213 5.007791 6.923472 0.000000 5.059364 6.241171 5.459381 9.041445 3.959023 10.081997 2.413634 8.995802 2.678802 5.892987 3.436320 7.232028 2.187152 5.526413 3.915618 8.071527 1.093572 7.785444 2.163099 6.602440 3.445870 7.995151 2.757110 4.625373 5.009681 9.110313 0.000000 5.029242 5.802187 6.201758 2.432745 8.088494 3.977551 8.046413 2.697530 7.520294 3.455494 5.116375 3.968305 5.458306 2.194224 5.517991 3.451601 6.140749 2.172387 6.463533 1.092495 6.199487 5.483344 5.652382 2.524197 5.648236 4.330798 6.711340 0.000000 5.017905 4.905583 6.193822 9.125129 2.434406 10.128190 3.979222 9.053623 2.699249 5.870635 3.454771 7.200591 3.970323 5.555401 2.194086 8.072694 3.452380 7.823006 2.172971 6.657679 1.092513 7.913534 5.486797 4.666646 2.542067 9.105768 4.331108 6.796111 0.000000 3.255278 2.900413 3.495081 6.720948 9.791073 5.711179 10.052429 5.609896 9.258942 2.965972 5.052337 2.163503 6.101960 4.270400 5.615873 3.188801 7.410960 4.411411 7.782298 4.878560 7.022610 1.106424 6.151375 5.060163 5.148478 3.402284 8.287580 5.950121 7.657250 0.000000 2.896092 3.434314 2.442533 6.890086 9.727866 5.956715 9.588431 5.800046 8.989676 2.834639 4.731311 2.176011 5.429636 4.198902 5.688107 3.342438 6.832310 4.539651 7.503373 4.915764 7.043668 1.104519 5.079135 4.938957 5.548796 3.636337 7.549353 5.993848 7.868745 1.776870 0.000000 4.261136 4.474264 4.189393 6.224059 10.962566 4.804357 10.949315 4.988605 10.297013 3.480888 6.062569 2.171090 6.849099 4.645966 6.869741 2.637172 8.226568 4.042076 8.815622 4.890918 8.246303 1.101859 6.540107 5.614656 6.574556 2.400518 8.969443 5.956751 8.986349 1.787127 1.796182 0.000000 4.309116 5.904886 4.162783 8.363741 6.210970 9.016746 4.784940 8.103859 4.974161 5.021881 3.486723 6.098615 2.170315 4.966880 4.651364 6.945131 2.626150 6.884195 4.032788 5.992458 4.888279 6.701059 1.101774 4.452193 5.612939 7.863428 2.382205 6.332011 5.953331 7.231877 6.082945 7.541361 0.000000 3.229640 4.950732 3.327468 6.713951 6.783548 7.245089 5.787760 6.363617 5.676015 3.439610 2.949752 4.440810 2.178603 3.387145 4.272506 5.188211 3.243090 5.131800 4.461694 4.342889 4.907820 5.205987 1.107403 3.127009 5.039308 6.107722 3.475347 4.805664 5.981985 5.838670 4.740298 5.998342 1.782725 0.000000 3.002490 4.601007 2.441136 8.181509 6.851656 8.416958 5.899601 7.660153 5.756842 4.041595 2.868246 4.951212 2.173773 4.483716 4.220881 6.023074 3.308239 6.305773 4.511695 5.659045 4.910373 5.246890 1.103987 4.254925 4.957173 6.862700 3.583339 6.285038 5.987065 5.725313 4.501099 6.110296 1.798250 1.772021 0.000000 2.314411 0.992639 2.824063 8.385738 7.469424 8.097287 7.999717 7.579581 7.083517 3.613093 3.368386 4.089991 4.612828 4.676708 3.500506 5.413769 5.642878 6.151769 5.698036 5.875155 4.793167 3.751110 5.224015 4.816270 2.963787 6.069524 6.626331 6.768085 5.313687 3.128125 3.591143 4.759992 6.244013 5.466755 4.802736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13N2O6P</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="0.04312"
                                 y3="1.778165"
                                 z3="-0.081642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.10282"
                                 y3="2.374465"
                                 z3="-1.730889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.076111"
                                 y3="2.967189"
                                 z3="0.999091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.552564"
                                 y3="-3.359404"
                                 z3="0.005121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.714547"
                                 y3="-1.680499"
                                 z3="-1.349595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.991932"
                                 y3="-1.590277"
                                 z3="0.01784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.730545"
                                 y3="-1.762012"
                                 z3="0.929634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.80498"
                                 y3="-2.094452"
                                 z3="-0.001022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.203026"
                                 y3="-1.416626"
                                 z3="-0.195473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.500587"
                                 y3="0.616914"
                                 z3="-0.089875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.521104"
                                 y3="0.750386"
                                 z3="-0.073548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.826421"
                                 y3="1.149195"
                                 z3="-0.077768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.12195"
                                 y3="0.350781"
                                 z3="1.158989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.268695"
                                 y3="-0.778464"
                                 z3="-0.075832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.112202"
                                 y3="0.437636"
                                 z3="-1.321337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.901596"
                                 y3="0.231071"
                                 z3="-0.044686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.342262"
                                 y3="-0.363132"
                                 z3="1.089726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.648797"
                                 y3="-1.15549"
                                 z3="-0.032489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.917039"
                                 y3="-0.663965"
                                 z3="-0.161494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.344435"
                                 y3="-1.686152"
                                 z3="-0.049449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.324095"
                                 y3="-0.277007"
                                 z3="-1.379625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.101784"
                                 y3="2.638917"
                                 z3="-0.117987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.503755"
                                 y3="0.662879"
                                 z3="2.508519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.24438"
                                 y3="-1.164739"
                                 z3="-0.09411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.621803"
                                 y3="0.769406"
                                 z3="-2.241499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.937017"
                                 y3="0.582627"
                                 z3="-0.032099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.852073"
                                 y3="-0.689508"
                                 z3="2.000478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.193259"
                                 y3="-2.768117"
                                 z3="-0.042908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.803943"
                                 y3="-0.531738"
                                 z3="-2.327488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.856691"
                                 y3="3.046538"
                                 z3="-1.116961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.478409"
                                 y3="3.182817"
                                 z3="0.613819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.16331"
                                 y3="2.851936"
                                 z3="0.086658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.168075"
                                 y3="0.347113"
                                 z3="3.32881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.537573"
                                 y3="0.137724"
                                 z3="2.63908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.290572"
                                 y3="1.741498"
                                 z3="2.608129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.185626"
                                 y3="3.322412"
                                 z3="-1.79029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N2O6P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">323.1333609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N2O6P/c1-9-7-11(15(17)18)3-5-13(9)23(21,22)14-6-4-12(16(19)20)8-10(14)2/h3-8,21H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,14,15,16,17,12,13,18,19,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:36P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s12;s13;s8s16;s9s17;s14s18;s15s19;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3964167 0.1164912 0.1009112</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= 14196 NPrTT= 72911 LenC2= 11778 LenP2D= 36817.</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= 264 RedAO= T EigKep= 4.61D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 251 251 252 252 253 MxSgAt= 36 MxSgA2= 36.</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">-1440.94009571563</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1440.96739498004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027299264415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.92422183152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.043173148525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.12744926656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.203227435039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1440.77104489576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.356404370800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.75100308575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.979958189989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.76187539812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010872312373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.76420430010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002328901983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.78609420586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021889905761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.78799029241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001896086551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79058707076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002596778342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79183288418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001245813427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79365152573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001818641545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79384522299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193697265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79386463600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019413009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79386545399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000817985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79381723535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048218636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382217986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004944503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382107550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001104358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382223180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001156301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382234692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382235283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382235311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382235320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1441.79382235319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1441.79382235</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.435823385484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.389337225342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.508330671993e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231310 IEndB=      231310 NGot=   402653184 MDV=   402508475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508475 LenY=   402438338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652556 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 6.67D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 7.20D+02 6.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.57D+00 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.78D-03 3.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.52D-07 7.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.00D-11 6.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.88D-15 1.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 559 with 111 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 223.46 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">299.585 21.560 208.406 4.813 0.351 162.377</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">524.562 90.898 462.046 7.871 13.978 404.919</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">PT4845.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T02:38:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-76.49794 -18.81844 -18.81842 -18.81695 -18.81684 -18.81001 -18.75782 -14.22874 -14.22723 -9.99929 -9.99753 -9.97428 -9.97143 -9.96986 -9.96898 -9.96140 -9.95933 -9.95878 -9.95793 -9.95684 -9.95449 -9.91769 -9.91351 -6.47058 -4.68825 -4.68600 -4.68498 -1.12806 -1.12652 -0.97306 -0.97148 -0.96856 -0.89257 -0.84317 -0.84111 -0.77487 -0.76835 -0.74456 -0.74206 -0.68755 -0.66718 -0.66355 -0.65826 -0.60168 -0.59196 -0.58886 -0.54998 -0.54068 -0.51423 -0.51106 -0.49127 -0.48644 -0.48486 -0.48245 -0.47322 -0.47257 -0.44726 -0.44648 -0.43681 -0.43365 -0.42659 -0.41147 -0.40708 -0.40615 -0.40333 -0.38462 -0.37474 -0.36766 -0.36318 -0.36079 -0.35866 -0.35253 -0.34879 -0.33648 -0.29848 -0.28740 -0.28617 -0.28476 -0.28346 -0.27354 -0.27211 -0.26895 -0.26690 -0.25587 -0.25460 -0.25427 -0.24641</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.15849 -0.15708 -0.08811 -0.08636 -0.08294 -0.08096 -0.03205 -0.00401 0.02309 0.03181 0.03985 0.04523 0.04689 0.06011 0.07562 0.07793 0.09044 0.09661 0.10064 0.10917 0.11101 0.11983 0.12561 0.13022 0.13308 0.14148 0.14736 0.15460 0.15791 0.16287 0.16507 0.17506 0.17927 0.19009 0.19930 0.20431 0.21109 0.22661 0.22867 0.23198 0.24190 0.24932 0.25389 0.26188 0.26605 0.28337 0.28897 0.29485 0.29951 0.30340 0.30802 0.31834 0.32217 0.32546 0.33108 0.33601 0.33794 0.34318 0.35232 0.35750 0.35950 0.36200 0.36524 0.36941 0.37691 0.39175 0.39687 0.39996 0.41521 0.42940 0.43857 0.44894 0.45608 0.46711 0.47267 0.47949 0.49102 0.50659 0.51107 0.51829 0.52076 0.52428 0.52496 0.54816 0.55678 0.56200 0.57554 0.58150 0.58974 0.59683 0.60357 0.63133 0.64961 0.65441 0.65644 0.65844 0.66427 0.67187 0.68676 0.69082 0.70810 0.72429 0.72636 0.73016 0.74648 0.76393 0.78530 0.79254 0.80044 0.81196 0.82775 0.85028 0.86152 0.86525 0.88659 0.89203 0.89888 0.90941 0.93102 0.94885 0.95856 0.98053 0.99418 1.01632 1.03129 1.03329 1.06276 1.07910 1.08756 1.09044 1.11950 1.13746 1.14014 1.17315 1.20179 1.22340 1.26834 1.27930 1.28849 1.30771 1.35786 1.36343 1.40435 1.43439 1.46217 1.53071 1.53524 1.63990 1.72940 1.73373 4.70149 4.75363 4.82485 6.41898 22.25972 22.27847 22.50714 22.52471 22.53925 22.54227 22.61367 22.61797 22.62493 22.63349 22.66777 22.67116 22.74307 22.75120 31.32472 31.32636 41.41859 41.43143 41.43299 41.50251 41.53771 41.54004 166.81641</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">1.061362 -0.662235 -0.596954 -0.195701 -0.194663 -0.195100 -0.194769 0.022180 0.022601 -0.264948 -0.384417 0.475868 0.467760 -0.199105 -0.194712 -0.537106 -0.542379 0.418577 0.406571 -0.403014 -0.378616 -0.810473 -0.826312 0.266737 0.302557 0.297846 0.299291 0.296493 0.296593 0.255926 0.285804 0.233988 0.236740 0.242895 0.296778 0.393937</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">P O O O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">1.061362 -0.268298 -0.596954 -0.195701 -0.194663 -0.195100 -0.194769 0.022180 0.022601 -0.264948 -0.384417 0.475868 0.467760 0.067631 0.107845 -0.239259 -0.243087 0.418577 0.406571 -0.106522 -0.082023 -0.034756 -0.049898</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">6.75412665e-02 1.36627673e+00 -2.68214978e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99585092e+02 2.15595398e+01 2.08405565e+02 4.81313267e+00 3.51420741e-01 1.62377249e+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">-8.2706 -4.3136 -0.0019 -0.0013 -0.0011 2.8379 19.1236 26.6415 30.8672</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">18.6708 26.6034 30.5920 54.6552 57.0047 68.3377 88.1597 97.1688 133.7706 140.2874 156.1271 161.3888 185.4109 192.4723 208.0756 209.1117 213.1057 229.9968 252.1582 272.1819 299.3676 346.3703 349.3098 379.0825 387.6522 398.0340 452.3436 456.5391 467.4691 505.7266 520.4276 527.3327 533.3212 535.4833 551.4611 576.7680 657.1104 681.1664 687.0975 693.1327 694.2630 744.0601 746.4698 748.8629 750.1135 855.5962 869.5239 897.1221 899.7014 928.9969 932.0277 968.1366 988.6298 998.5960 1006.2248 1006.9303 1022.9882 1048.6324 1053.6797 1058.5195 1062.0716 1099.1710 1101.7673 1135.9301 1140.3129 1205.9164 1209.1191 1218.4069 1218.6769 1266.8252 1269.7923 1370.9536 1371.2186 1372.9600 1375.9542 1406.9348 1407.5242 1413.8719 1414.9860 1456.8123 1459.0733 1462.7462 1470.0313 1478.7659 1483.2507 1581.1750 1582.8945 1605.1373 1607.0125 2980.8536 2984.2678 3062.4542 3065.9334 3102.3261 3104.8244 3147.7776 3159.9445 3172.5309 3173.5578 3189.4884 3189.5679 3574.7794</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.1800 10.0936 5.8849 9.0946 8.1005 6.5523 1.1803 5.5243 5.5578 1.2249 4.9353 7.5945 3.7189 3.5114 4.9062 6.3350 6.4810 2.7184 3.7893 2.2050 3.0069 5.2956 4.3109 6.7920 5.4680 6.9679 3.0677 3.6292 5.1901 6.2581 5.0398 5.5861 4.7772 4.6520 5.8938 7.0440 9.9155 7.3124 7.5654 5.4307 5.5100 4.7910 8.6947 6.3609 4.0278 1.3864 1.3537 5.6641 5.7380 1.4020 1.3879 3.1383 1.3683 1.3474 1.5690 1.5964 2.0147 4.3123 2.0035 2.1540 1.5908 1.8990 1.9154 1.5891 1.6148 3.7120 3.2824 4.8923 5.2986 1.3438 1.3576 8.2434 8.9745 5.2395 5.2388 1.5919 1.9773 1.9002 2.5357 2.3412 2.0452 1.1031 1.1608 1.1464 1.1092 6.7780 6.7518 7.2107 7.0150 1.0403 1.0379 1.0936 1.0967 1.0999 1.1002 1.0901 1.0904 1.0923 1.0923 1.0953 1.0957 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0011 0.0042 0.0032 0.0160 0.0155 0.0180 0.0054 0.0307 0.0586 0.0142 0.0709 0.1165 0.0753 0.0766 0.1252 0.1632 0.1734 0.0847 0.1420 0.0962 0.1588 0.3743 0.3099 0.5751 0.4841 0.6504 0.3698 0.4457 0.6682 0.9430 0.8042 0.9152 0.8006 0.7859 1.0560 1.3806 2.5225 1.9990 2.1044 1.5372 1.5648 1.5628 2.8545 2.1017 1.3353 0.5980 0.6030 2.6859 2.7366 0.7129 0.7103 1.7331 0.7879 0.7916 0.9360 0.9536 1.2422 2.7938 1.3106 1.4220 1.0573 1.3518 1.3699 1.2081 1.2371 3.1805 2.8274 4.2791 4.6364 1.2706 1.2896 9.1286 9.9420 5.8191 5.8437 1.8565 2.3080 2.2381 2.9912 2.9275 2.5653 1.3906 1.4780 1.4770 1.4378 9.9841 9.9672 10.9459 10.6737 5.4463 5.4461 6.0430 6.0738 6.2371 6.2490 6.3641 6.4150 6.4772 6.4816 6.5646 6.5678 8.0244</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.7933 0.9478 0.1773 0.5766 0.8489 2.3792 1.3228 2.4868 1.6396 3.1163 1.9016 7.7332 1.5143 7.5878 4.5381 12.9972 6.1344 11.5441 17.7364 38.8007 23.2737 7.1946 30.5718 37.7421 8.2474 25.6315 5.5319 9.1698 8.8923 25.7111 2.3073 36.2074 4.3564 2.5128 1.9760 94.3803 67.6839 40.7823 65.9974 35.3070 71.1057 15.8680 48.0904 11.7211 3.3284 17.0745 27.0195 0.1991 0.7486 16.3483 15.0907 25.3812 4.1832 1.3007 3.3548 4.7411 45.5968 2.9701 14.5487 42.1703 18.0695 43.8262 49.4765 23.3260 16.3807 229.5354 63.9093 155.3069 87.0474 24.2458 15.3659 74.1128 69.3426 11.1540 4.8758 77.9860 75.1956 7.7499 25.0096 27.9161 30.2822 25.1289 21.6286 27.9997 30.8971 2.6565 1.5819 7.4953 18.0571 9.7370 11.3560 14.9106 6.8211 12.1328 10.9461 2.7963 2.9223 2.0156 2.2551 2.3172 1.9677 72.6501</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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