<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146020</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="1.1044"
                        y3="-0.3355"
                        z3="-0.0691"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2337"
                        y3="-1.9140"
                        z3="-0.4547"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0123"
                        y3="0.4874"
                        z3="-0.9510"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.5249"
                        y3="0.0213"
                        z3="-0.2014"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.4776"
                        y3="-0.2892"
                        z3="1.5485"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9654"
                        y3="1.3239"
                        z3="0.3058"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4724"
                        y3="-1.0046"
                        z3="0.2450"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0046"
                        y3="2.4098"
                        z3="-0.1391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8606"
                        y3="-0.6991"
                        z3="-0.2840"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.9424"
                        y3="1.6065"
                        z3="-0.0970"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.0310"
                        y3="1.3267"
                        z3="1.4002"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1794"
                        y3="-1.9782"
                        z3="-0.1611"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.4826"
                        y3="-1.1002"
                        z3="1.3367"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.9528"
                        y3="2.3680"
                        z3="0.3880"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1679"
                        y3="2.3875"
                        z3="-1.2203"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4365"
                        y3="3.3905"
                        z3="0.0928"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3617"
                        y3="0.0951"
                        z3="0.2778"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.8472"
                        y3="-0.4348"
                        z3="-1.3472"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.4912"
                        y3="-1.5898"
                        z3="-0.1820"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4357"
                        y3="-0.5234"
                        z3="1.8046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8838"
                        y3="-0.8324"
                        z3="2.1737"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.1060"
                        y3="-2.3508"
                        z3="-0.3526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 4 H 13 N 2 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.02876099999997</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/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;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-29017.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=000146020.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146020</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">31 16 16 14 14 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="22">30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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="22">1 0 0 2 2 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="22">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 3 4 5 22 6 7 20 21 8 10 11 9 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.6301 1.5097 1.6731 1.6607 0.9809 1.4656 1.4661 1.019 1.0191 1.5167 1.0939 1.0964 1.5167 1.0948 1.0959 1.0937 1.0951 1.0964 1.0943 1.0956 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 2 2 3 3 4 1 1 1 6 1 1 20 4 4 4 8 8 10 4 4 4 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">3 4 5 4 5 5 22 6 7 7 20 21 21 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">109.9956 105.3696 103.862 115.0361 114.749 106.8522 118.4994 117.0549 117.1314 108.802 116.7226 116.8563 105.7332 110.1467 111.7532 111.4504 105.8317 109.2015 108.2679 110.1438 109.6555 111.7377 107.1396 110.8854 107.1223 112.694 112.0136 109.1978 109.7036 106.0861 106.8036 112.7219 112.0775 109.2958 109.1908 106.1733 107.0596</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">22 22 22 6 7 6 7 6 7 20 21 20 21 20 21 8 10 11 8 10 11 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">61.4705 -173.9839 -61.8046 170.0519 38.1116 -68.6297 159.4301 59.9993 -71.941 66.5261 -60.0017 -53.5788 179.8933 177.6261 51.0982 44.3687 161.7083 -77.0003 179.9971 -62.6633 58.6281 -164.413 -46.7454 71.8728 59.9969 177.6645 -63.7173 -72.3116 51.9699 170.0668 166.7336 -68.9849 49.112 50.3888 174.6704 -67.2328 -77.4199 46.2509 164.7684 163.3673 -72.9619 45.5556 46.788 170.4587 -71.0237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 17247 LenC2= 3472 LenP2D= 11869.</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= 124 RedAO= T EigKep= 4.26D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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 22 out of a maximum of 113</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="60">0.00116 0.00292 0.00403 0.00563 0.00683 0.00918 0.01574 0.01758 0.02649 0.04032 0.04631 0.05546 0.05584 0.05613 0.05644 0.05776 0.05812 0.09128 0.09981 0.10376 0.11237 0.12111 0.13114 0.13322 0.13546 0.14053 0.15767 0.15905 0.16013 0.16043 0.16072 0.16245 0.16381 0.18384 0.20038 0.23887 0.26170 0.28089 0.28622 0.30891 0.32166 0.32631 0.34110 0.34135 0.34169 0.34232 0.34309 0.34365 0.34431 0.34672 0.34801 0.35151 0.37879 0.39834 0.41210 0.44549 0.45463 0.50506 0.51254 0.68355</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.55653063D-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">0.00274666 0.00000353 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000064 0.00000064</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">3.30841 3.02737 3.27873 3.24113 1.87258 2.81817 2.80988 1.92442 1.92531 2.92478 2.09051 2.08994 2.92252 2.08283 2.09352 2.08730 2.08446 2.09102 2.08677 2.08769 2.09092 1.93614 1.71740 1.90167 2.16968 1.92787 1.78904 1.93396 2.05217 2.10347 2.06358 2.07436 2.12084 2.05779 2.02265 1.85020 1.89084 1.92559 1.89955 1.86880 2.02046 1.87234 1.86005 1.91618 1.91817 1.87019 1.93353 1.95207 1.91612 1.87918 1.88943 1.89177 1.95443 1.93265 1.91566 1.88799 1.88140 1.88981 0.25360 2.55400 -1.87236 2.90259 -0.62210 -1.24172 1.51677 0.95374 -2.57096 1.87909 -0.99546 -0.25188 -3.12643 -2.59671 0.81193 1.13845 -3.00234 -1.00152 -1.62898 0.51342 2.51424 -1.49226 0.65349 2.65204 1.26378 -2.87365 -0.87510 -1.02965 1.06696 -3.11554 -3.13181 -1.03520 1.06548 1.10572 -3.08086 -0.98017 -1.12357 0.98523 3.07074 3.03713 -1.13726 0.94826 0.98425 3.09304 -1.10462</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00006 -0.00004 -0.00006 -0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">0.00062 -0.00018 -0.00010 -0.00022 0.00002 0.00010 0.00030 0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00007 0.00003 -0.00008 -0.00025 0.00041 -0.00008 -0.00014 0.00012 -0.00039 0.00000 0.00028 0.00010 -0.00060 0.00003 0.00003 0.00001 -0.00013 -0.00002 0.00008 -0.00030 -0.00027 -0.00006 0.00029 0.00027 0.00007 0.00010 -0.00006 -0.00010 -0.00001 0.00001 0.00006 -0.00007 -0.00008 0.00017 -0.00003 0.00005 -0.00004 -0.00006 -0.00038 -0.00048 -0.00217 -0.00292 -0.00239 -0.00315 -0.00207 -0.00282 -0.00017 0.00083 -0.00029 0.00071 -0.00020 0.00080 -0.00126 -0.00138 -0.00126 -0.00044 -0.00055 -0.00044 0.00105 0.00102 0.00095 0.00032 0.00029 0.00022 -0.00058 -0.00057 -0.00060 -0.00055 -0.00054 -0.00057 -0.00057 -0.00055 -0.00058 -0.00037 -0.00052 -0.00050 -0.00003 -0.00018 -0.00017 -0.00045 -0.00060 -0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00009 -0.00005 -0.00004 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00011 -0.00007 -0.00010 0.00012 0.00012 -0.00015 0.00019 -0.00029 0.00004 -0.00009 -0.00008 0.00016 -0.00010 -0.00015 0.00016 0.00001 0.00010 -0.00001 -0.00004 0.00014 0.00005 -0.00004 -0.00003 -0.00007 -0.00006 -0.00003 0.00011 -0.00002 -0.00001 0.00001 -0.00004 -0.00009 0.00011 -0.00001 -0.00003 0.00007 -0.00008 -0.00026 -0.00020 -0.00093 -0.00107 -0.00106 -0.00119 -0.00085 -0.00098 0.00028 0.00028 0.00022 0.00022 0.00018 0.00018 0.00007 -0.00010 -0.00011 0.00028 0.00012 0.00010 0.00017 0.00020 0.00020 0.00007 0.00009 0.00009 0.00005 -0.00003 0.00004 0.00031 0.00023 0.00029 0.00026 0.00018 0.00025 -0.00049 -0.00060 -0.00050 -0.00061 -0.00072 -0.00062 -0.00048 -0.00059 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">0.00064 -0.00014 -0.00016 -0.00022 0.00003 0.00001 0.00025 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00005 0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00009 -0.00016 -0.00035 0.00054 0.00004 -0.00028 0.00032 -0.00067 0.00004 0.00020 0.00002 -0.00043 -0.00007 -0.00011 0.00017 -0.00011 0.00007 0.00007 -0.00034 -0.00013 -0.00001 0.00025 0.00023 0.00000 0.00004 -0.00009 0.00001 -0.00003 0.00000 0.00007 -0.00012 -0.00017 0.00028 -0.00005 0.00003 0.00003 -0.00014 -0.00064 -0.00068 -0.00310 -0.00399 -0.00345 -0.00434 -0.00291 -0.00381 0.00011 0.00111 -0.00008 0.00093 -0.00002 0.00098 -0.00120 -0.00148 -0.00137 -0.00016 -0.00044 -0.00034 0.00123 0.00122 0.00115 0.00039 0.00038 0.00031 -0.00053 -0.00060 -0.00056 -0.00024 -0.00031 -0.00028 -0.00030 -0.00037 -0.00034 -0.00086 -0.00112 -0.00101 -0.00064 -0.00090 -0.00079 -0.00093 -0.00119 -0.00107</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">3.30904 3.02723 3.27857 3.24092 1.87261 2.81818 2.81013 1.92442 1.92532 2.92481 2.09048 2.08992 2.92247 2.08285 2.09347 2.08729 2.08446 2.09102 2.08677 2.08771 2.09092 1.93609 1.71731 1.90151 2.16932 1.92840 1.78908 1.93368 2.05248 2.10280 2.06362 2.07455 2.12086 2.05736 2.02258 1.85008 1.89101 1.92548 1.89962 1.86887 2.02012 1.87221 1.86004 1.91643 1.91841 1.87018 1.93357 1.95199 1.91613 1.87915 1.88943 1.89184 1.95431 1.93248 1.91594 1.88794 1.88143 1.88984 0.25346 2.55336 -1.87304 2.89950 -0.62609 -1.24517 1.51243 0.95082 -2.57477 1.87919 -0.99435 -0.25196 -3.12551 -2.59673 0.81291 1.13725 -3.00382 -1.00289 -1.62914 0.51298 2.51390 -1.49103 0.65472 2.65319 1.26417 -2.87327 -0.87479 -1.03018 1.06636 -3.11611 -3.13205 -1.03552 1.06521 1.10542 -3.08123 -0.98051 -1.12443 0.98411 3.06974 3.03649 -1.13816 0.94747 0.98332 3.09186 -1.10570</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">0.000060 0.000017 0.008930 0.002747</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">-2.151501e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 3 4 5 22 6 7 20 21 8 10 11 9 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7507 1.602 1.735 1.7151 0.9909 1.4913 1.4869 1.0184 1.0188 1.5477 1.1063 1.1059 1.5465 1.1022 1.1078 1.1045 1.103 1.1065 1.1043 1.1048 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 2 2 3 3 4 1 1 1 6 1 1 20 4 4 4 8 8 10 4 4 4 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">3 4 5 4 5 5 22 6 7 7 20 21 21 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">110.9324 98.3998 108.9575 124.3133 110.4586 102.5046 110.808 117.5806 120.5201 118.2342 118.8519 121.5153 117.9028 115.8891 106.0086 108.3372 110.3283 108.836 107.0746 115.7636 107.2771 106.5728 109.789 109.9031 107.1538 110.7833 111.8455 109.7855 107.6691 108.2561 108.3905 111.9805 110.7326 109.7593 108.1738 107.7966 108.2779</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">22 22 22 6 7 6 7 6 7 20 21 20 21 20 21 8 10 11 8 10 11 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">14.53 146.3334 -107.2786 166.3064 -35.6439 -71.1452 86.9045 54.6452 -147.3051 107.6638 -57.0358 -14.4318 -179.1313 -148.7805 46.5199 65.2282 -172.0216 -57.3829 -93.3336 29.4167 144.0554 -85.5005 37.4425 151.9505 72.4093 -164.6478 -50.1398 -58.9944 61.1321 -178.5074 -179.4393 -59.3128 61.0477 63.3532 -176.5203 -56.1598 -64.3758 56.4493 175.9407 174.0147 -65.1602 54.3312 56.3932 177.2183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.1044"
                                 y3="-0.3355"
                                 z3="-0.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.2337"
                                 y3="-1.9140"
                                 z3="-0.4547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0123"
                                 y3="0.4874"
                                 z3="-0.9510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.5249"
                                 y3="0.0213"
                                 z3="-0.2014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.4776"
                                 y3="-0.2892"
                                 z3="1.5485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9654"
                                 y3="1.3239"
                                 z3="0.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4724"
                                 y3="-1.0046"
                                 z3="0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0046"
                                 y3="2.4098"
                                 z3="-0.1391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8606"
                                 y3="-0.6991"
                                 z3="-0.2840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.9424"
                                 y3="1.6065"
                                 z3="-0.0970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.0310"
                                 y3="1.3267"
                                 z3="1.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.1794"
                                 y3="-1.9782"
                                 z3="-0.1611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.4826"
                                 y3="-1.1002"
                                 z3="1.3367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.9528"
                                 y3="2.3680"
                                 z3="0.3880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.1679"
                                 y3="2.3875"
                                 z3="-1.2203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.4365"
                                 y3="3.3905"
                                 z3="0.0928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3617"
                                 y3="0.0951"
                                 z3="0.2778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.8472"
                                 y3="-0.4348"
                                 z3="-1.3472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.4912"
                                 y3="-1.5898"
                                 z3="-0.1820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.4357"
                                 y3="-0.5234"
                                 z3="1.8046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.8838"
                                 y3="-0.8324"
                                 z3="2.1737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.1060"
                                 y3="-2.3508"
                                 z3="-0.3526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 13 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.02876099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7636823 1.2133921 0.8997621</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="83">0.00291 0.03350 0.07372 0.07855 0.08906 0.09100 0.11026 0.12081 0.13307 0.13714 0.14916 0.15577 0.16271 0.16358 0.17867 0.18308 0.20621 0.20974 0.21628 0.22330 0.22904 0.27600 0.28201 0.28740 0.30652 0.32163 0.35351 0.37032 0.37914 0.39792 0.41364 0.43990 0.46538 0.47387 0.48884 0.50265 0.51181 0.54875 0.60196 0.62189 0.62746 0.65968 0.70616 0.72496 0.76830 0.81407 0.82603 0.84334 0.88563 0.89805 0.91511 0.92031 0.92671 0.95888 0.98578 1.00419 1.05632 1.07790 1.09737 1.10580 1.14359 1.16332 1.18343 1.22046 1.26117 1.29488 1.35232 1.44847 1.55343 1.70994 4.66551 4.73871 4.78634 6.28196 22.51879 22.56305 22.64720 22.66146 31.45309 31.51747 41.48358 41.58405 166.65468</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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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">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="124">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">0.74214 1.22748 0.95187 1.02925 1.01861 0.13023 1.83390 1.83019 1.83271 0.16444 0.16555 0.16506 0.61118 0.56588 0.59588 0.30408 0.24169 0.25779 1.13214 0.85973 0.91640 0.93788 1.11611 1.09308 1.30834 0.39707 0.38109 0.55809 1.13253 0.85917 0.95272 0.99780 1.12724 1.15119 1.11360 0.42106 0.42802 0.41880 1.15926 0.83097 0.81083 0.83542 0.93225 0.93326 1.21693 0.13929 0.14009 0.46765 1.15920 0.83113 0.81935 0.84220 0.97014 1.18443 0.99146 0.23679 0.56935 0.26242 1.17427 0.81426 0.73325 0.59427 0.93416 0.79338 0.92657 0.14068 0.03332 0.15413 1.17427 0.81422 0.73389 0.59316 0.84664 0.88524 0.92348 0.04340 0.14419 0.15721 1.17417 0.81431 0.72339 0.70255 0.91264 0.88725 0.93977 0.16632 0.16040 0.23649 1.17420 0.81432 0.72640 0.67834 0.87661 0.92669 0.92659 0.13995 0.23243 0.22755 0.52088 0.23749 0.52009 0.27187 0.51642 0.21693 0.52244 0.28978 0.51295 0.22929 0.50841 0.23680 0.51516 0.28056 0.51751 0.25697 0.50986 0.24318 0.51394 0.26302 0.49172 0.18256 0.49513 0.18809 0.46835 0.13376</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5507 -2.7201 4.3032</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3218</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.0386 -60.2985 -64.8790</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6167 6.7890 -3.0992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7001 1.4402 -3.1403 -9.6167 6.7890 -3.0992</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.0801 -0.6142 4.1814 4.0098 -26.3361 14.5275 -4.8032 -6.3751 1.1590 -2.2047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-954.4967 -631.0914 -239.4870 -58.0645 37.1030 -27.2022 1.5935 8.4538 -16.4654 -229.0519 -205.0180 -152.1256 3.2009 -2.0234 -10.6884</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="1.026546"
                                 y3="-0.623078"
                                 z3="0.14583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.786129"
                                 y3="-2.355048"
                                 z3="0.232696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.681596"
                                 y3="-0.205734"
                                 z3="-1.255306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.547001"
                                 y3="-0.121774"
                                 z3="0.677785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.031592"
                                 y3="-0.134114"
                                 z3="1.446785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.722472"
                                 y3="1.308127"
                                 z3="1.063274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.755418"
                                 y3="-0.902321"
                                 z3="0.301719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.553665"
                                 y3="2.341038"
                                 z3="-0.076928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.380668"
                                 y3="-0.554326"
                                 z3="-1.06931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.734626"
                                 y3="1.383467"
                                 z3="1.503344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.000442"
                                 y3="1.542813"
                                 z3="1.867459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.476796"
                                 y3="-1.968454"
                                 z3="0.324969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.498903"
                                 y3="-0.741266"
                                 z3="1.107083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.451499"
                                 y3="2.265501"
                                 z3="-0.528558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.293992"
                                 y3="2.189958"
                                 z3="-0.880548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.677544"
                                 y3="3.364952"
                                 z3="0.323868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.769998"
                                 y3="0.478696"
                                 z3="-1.095783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.635545"
                                 y3="-0.662558"
                                 z3="-1.877746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.223796"
                                 y3="-1.239003"
                                 z3="-1.280536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.991407"
                                 y3="0.142844"
                                 z3="1.249043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.781092"
                                 y3="-0.327685"
                                 z3="2.41518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.295305"
                                 y3="-2.817336"
                                 z3="-0.480722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 13 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.02876099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.750733 0.000000 1.602013 2.763252 0.000000 1.735031 2.638721 2.951361 0.000000 1.715134 2.820946 2.725604 2.690846 0.000000 2.762304 4.047788 3.667032 1.491312 3.132412 0.000000 2.800286 2.928248 3.837007 1.486926 4.030230 2.555979 0.000000 3.366404 4.893275 3.587619 2.575865 3.889940 1.547728 3.479506 0.000000 3.618066 3.868646 4.081434 2.569393 5.096602 3.281199 1.546532 3.564534 0.000000 3.673301 4.684575 4.669720 2.087524 4.060868 1.106253 2.582473 2.192914 3.284960 0.000000 2.951236 4.299356 3.954532 2.117759 2.667998 1.105947 3.392663 2.173444 4.322972 1.779147 0.000000 2.847605 2.297564 3.947137 2.097433 4.114859 3.442395 1.102184 4.425541 2.181915 3.562362 4.109489 0.000000 3.656059 3.763014 4.831588 2.092364 4.583602 2.712497 1.107845 3.832288 2.187604 2.292517 3.469510 1.778312 0.000000 3.021484 4.694779 2.854523 2.855057 3.486664 2.197430 3.949043 1.104550 4.032990 3.112194 2.543113 4.730032 4.518942 0.000000 3.788340 5.120869 3.838477 2.886261 4.677317 2.209684 3.342583 1.103048 2.957633 2.554903 3.105416 4.333484 3.740931 1.782230 0.000000 4.340507 5.905001 4.561702 3.507072 4.565503 2.186153 4.401354 1.106518 4.494699 2.536704 2.482202 5.392960 4.559803 1.791692 1.791992 0.000000 4.143580 4.737193 4.506726 2.906514 5.467673 3.088988 2.211243 3.068960 1.104270 2.940420 4.193279 3.111181 2.532670 3.727259 2.270097 3.837219 0.000000 3.344122 3.630839 3.405810 2.829861 4.977916 3.656077 2.195888 3.665379 1.104758 3.953202 4.643682 2.565641 3.108180 3.840519 3.041038 4.688891 1.789109 0.000000 4.525406 4.428875 5.013098 3.499779 6.023136 4.270591 2.184725 4.625470 1.106465 4.104262 5.295129 2.482288 2.544393 5.133694 3.954986 5.500356 1.786213 1.792063 0.000000 2.379999 3.483629 2.847609 3.593980 1.018358 3.896831 4.951983 4.376962 5.892368 4.892771 3.360583 5.027558 5.562851 3.757216 5.204852 4.969822 6.229350 5.642178 6.851060 0.000000 2.409677 3.140603 3.673859 2.912208 1.018828 3.281975 4.159786 4.334025 5.432613 4.014942 2.640573 4.204158 4.494499 4.142224 5.162992 4.904491 5.804268 5.496795 6.287903 1.745319 0.000000 2.297731 0.990926 2.751303 3.464430 3.384831 4.845079 3.685973 5.494594 4.356653 5.546507 5.118966 3.009033 4.607298 5.152623 5.651311 6.539126 5.269612 3.896745 4.853155 3.825116 3.849753 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5847982 1.1595860 0.9082071</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3570 NPrTT= 17247 LenC2= 3465 LenP2D= 11787.</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= 124 RedAO= T EigKep= 5.44D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 122 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">-760.281301265228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.139271484478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142029780750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.528673326623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389401842145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.600011284557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.928662042066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.698624803484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.098613518927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757092331943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058467528459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757417266551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000324934608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757510249134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092982582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757513765058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003515925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619346032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105580974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619527845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619522129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619564728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619566030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619566086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619566088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.757619566077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-760.757619566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.588530141462e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.073384400093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.134417866413e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31098327.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   939524096 MDV=   909422762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422762 LenY=   909406945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.10074926e-01 -1.07016068e+00 1.69302607e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">15 8 8 7 7 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">-0.009062779 0.013524557 -0.005044885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012965715 -0.063996322 -0.013635222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055744395 0.045717619 -0.041536017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039385852 -0.011173339 0.008926322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014881661 -0.011560511 0.053456360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014275354 0.022288299 -0.011749933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004896347 -0.015863769 -0.017189527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105514 0.020620980 0.003420525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015058764 -0.005380156 0.003737309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005731527 -0.007823969 -0.003196037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002536574 -0.001806028 0.011689657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005568745 -0.004173894 -0.001601546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810264 0.000024473 0.013774694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006070715 -0.001241571 -0.000973463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002775530 -0.003115754 -0.002988539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003937534 0.006578925 0.002595389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003062315 0.005233810 0.001199102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003356176 0.001979718 -0.004205523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004353312 -0.005666259 0.000715939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011044579 0.012139908 0.000676366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012208325 0.003380661 0.006068130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186639 0.000312624 -0.004139101</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063996322</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017402420</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">-760.809173404336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809193212446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019808110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809190525041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002687405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809193671140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003146099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809193756256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809193766953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809193768258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809193768295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809193768278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-760.809193768</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.577061444163e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.030821728364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.930550774139e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31096915.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66210 IEndB=       66210 NGot=   939524096 MDV=   909422762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422762 LenY=   909406945</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-76.492531 -18.777926 -18.721602 -14.010978 -14.004267 -9.933512 -9.927591 -9.882530 -9.881193 -6.461866 -4.678949 -4.677576 -4.677328 -0.943869 -0.869400 -0.832276 -0.798605 -0.690830 -0.658667 -0.588258 -0.568040 -0.515902 -0.481324 -0.465163 -0.446592 -0.412288 -0.387380 -0.382177 -0.374028 -0.359945 -0.339428 -0.337545 -0.320089 -0.315224 -0.306070 -0.291415 -0.276639 -0.241284 -0.226219 -0.217570 -0.191005 -0.014281 0.029801 0.053603 0.070314 0.082155 0.085699 0.093140 0.107724 0.113020 0.125665 0.133833 0.146130 0.153928 0.157855 0.175076 0.184757 0.190612 0.200541 0.204845 0.213986 0.230035 0.249661 0.273720 0.283332 0.301242 0.310214 0.324724 0.352612 0.360571 0.382709 0.401147 0.422126 0.436280 0.451917 0.464293 0.486186 0.504080 0.551555 0.579092 0.616301 0.631224 0.650482 0.697455 0.737544 0.755426 0.787474 0.813846 0.850777 0.866896 0.873883 0.891811 0.918254 0.925778 0.962566 0.992451 1.003792 1.049999 1.060020 1.085402 1.098282 1.122829 1.132398 1.141582 1.183725 1.203180 1.254887 1.332793 1.388021 1.539857 1.651859 4.665338 4.703759 4.712818 6.211989 22.492686 22.541810 22.616959 22.655758 31.420586 31.483816 41.447215 41.533262 166.562335</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">106.133741 29.118222 29.119197 22.048794 22.047131 15.960035 15.959844 15.957240 15.957022 15.609108 14.675321 14.672865 14.677637 2.533776 2.562526 2.103503 2.059356 1.418795 1.563337 1.805289 1.424074 1.648953 1.481894 1.650508 1.263297 1.344016 1.552418 1.268421 1.222229 1.714742 1.220112 1.184348 1.794846 1.224700 1.480046 1.309634 2.054408 1.926544 2.069757 2.160644 1.874740 2.998885 2.274211 2.175135 1.921316 1.719852 1.216651 1.192306 1.539369 1.279598 1.157908 1.340471 1.465410 0.971191 1.056526 1.510785 1.222295 1.283212 0.984908 1.247289 1.315030 1.492161 1.335761 1.454605 1.196093 1.473464 1.484767 1.386732 2.044705 2.276118 2.117439 2.541375 2.373097 2.286874 2.118924 2.468189 2.137678 2.277615 2.334394 2.289732 2.374049 2.399094 2.408771 2.497460 2.654600 2.489498 2.770436 2.634868 2.949973 2.938883 2.733516 2.998630 2.994730 2.951670 3.077590 2.774759 2.859422 2.723693 2.667187 2.697678 2.881487 2.697162 2.643586 2.684710 3.145409 2.739488 2.884044 3.828648 2.738111 4.630504 4.970786 11.497583 11.500255 11.508558 25.426195 57.408227 57.408785 57.378053 57.382609 80.075112 80.074298 105.853646 105.847503 431.385902</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.577061444163D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1809.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T08:10:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">P O O N N 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="22">1.332056 -0.699930 -0.602148 -0.465947 -0.866466 -0.298288 -0.315718 -0.717298 -0.723082 0.241635 0.208042 0.266645 0.187777 0.257757 0.254789 0.204272 0.225519 0.246956 0.223042 0.325713 0.316785 0.397889</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.93351 -9.92759 -9.88253 -9.88119 -6.46187 -4.67895 -4.67758 -4.67733 -0.94387 -0.86940 -0.83228 -0.79860 -0.69083 -0.65867 -0.58826 -0.56804 -0.51590 -0.48132 -0.46516 -0.44659 -0.41229 -0.38738 -0.38218 -0.37403 -0.35994 -0.33943 -0.33755 -0.32009 -0.31522 -0.30607 -0.29142 -0.27664 -0.24128 -0.22622 -0.21757 -0.19100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.01428 0.02980 0.05360 0.07031 0.08215 0.08570 0.09314 0.10772 0.11302 0.12567 0.13383 0.14613 0.15393 0.15785 0.17508 0.18476 0.19061 0.20054 0.20485 0.21399 0.23004 0.24966 0.27372 0.28333 0.30124 0.31021 0.32472 0.35261 0.36057 0.38271 0.40115 0.42213 0.43628 0.45192 0.46429 0.48619 0.50408 0.55156 0.57909 0.61630 0.63122 0.65048 0.69746 0.73754 0.75543 0.78747 0.81385 0.85078 0.86690 0.87388 0.89181 0.91825 0.92578 0.96257 0.99245 1.00379 1.05000 1.06002 1.08540 1.09828 1.12283 1.13240 1.14158 1.18373 1.20318 1.25489 1.33279 1.38802 1.53986 1.65186 4.66534 4.70376 4.71282 6.21199 22.49269 22.54181 22.61696 22.65576 31.42059 31.48382 41.44722 41.53326 166.56234</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-76.49253 -18.77793 -18.72160 -14.01098 -14.00427 -9.93351 -9.92759 -9.88253 -9.88119 -6.46187 -4.67895 -4.67758 -4.67733 -0.94387 -0.86940 -0.83228 -0.79860 -0.69083 -0.65867 -0.58826 -0.56804 -0.51590 -0.48132 -0.46516 -0.44659 -0.41229 -0.38738 -0.38218 -0.37403 -0.35994 -0.33943 -0.33755 -0.32009 -0.31522 -0.30607 -0.29142 -0.27664 -0.24128 -0.22622 -0.21757 -0.19100 -0.01428 0.02980 0.05360 0.07031 0.08215 0.08570 0.09314 0.10772 0.11302 0.12567 0.13383 0.14613 0.15393 0.15785 0.17508 0.18476 0.19061 0.20054 0.20485 0.21399 0.23004 0.24966 0.27372 0.28333 0.30124 0.31021 0.32472 0.35261 0.36057 0.38271 0.40115 0.42213 0.43628 0.45192 0.46429 0.48619 0.50408 0.55156 0.57909 0.61630 0.63122 0.65048 0.69746 0.73754 0.75543 0.78747 0.81385 0.85078 0.86690 0.87388 0.89181 0.91825 0.92578 0.96257 0.99245 1.00379 1.05000 1.06002 1.08540 1.09828 1.12283 1.13240 1.14158 1.18373 1.20318 1.25489 1.33279 1.38802 1.53986 1.65186 4.66534 4.70376 4.71282 6.21199 22.49269 22.54181 22.61696 22.65576 31.42059 31.48382 41.44722 41.53326 166.56234</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="124">0.39764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11320 -0.00024 0.00038 0.00023 0.01268 0.01286 0.00034 0.00291 -0.00032 -0.00850 0.01626 0.00186 -0.00926 -0.00386 -0.00139 -0.00098 -0.00234 -0.00775 -0.00506 0.00269 -0.00501 -0.00168 -0.00180 -0.00328 0.00086 0.00006 0.00058 0.00181 -0.00102 0.00024 0.00026 -0.00047 0.02035 -0.00574 0.00494 0.00093 -0.01004 -0.00557 0.00326 0.00266 -0.00695 0.00196 -0.00446 -0.00433 -0.00004 -0.00198 -0.00162 -0.00261 -0.00418 0.00167 0.00045 0.00084 -0.00364 0.00141 -0.00383 0.00187 -0.00240 0.00499 -0.00866 0.00197 -0.00295 -0.00122 -0.00691 -0.00650 0.00212 -0.00122 -0.00363 0.00139 -0.00126 0.00044 -0.01227 0.00006 0.00741 0.00562 -0.00050 0.00160 -0.00448 0.00272 -0.00182 -0.00045 0.00026 0.00549 -0.00300 -0.00355 -0.00621 -0.00033 -0.00542 0.00137 -0.00159 -0.00030 0.00119 -0.00001 -0.00085 0.00236 -0.00345 0.00364 0.00387 0.00176 -0.00237 -0.00010 -0.00066 0.00000 0.00411 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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="124">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">0.74219 1.22742 0.95277 1.02900 1.02934 0.20169 1.83068 1.82774 1.83194 0.16559 0.16631 0.16473 0.56917 0.53020 0.58832 0.28584 0.30145 0.19363 1.13238 0.85951 0.93709 0.95287 1.23736 1.01543 1.18049 0.52226 0.38059 0.46214 1.13271 0.85907 0.96300 0.99753 1.15064 1.16708 0.99874 0.47532 0.49195 0.38946 1.15927 0.83117 0.80526 0.78514 0.90912 0.96021 1.18136 0.20336 0.21297 0.47489 1.15911 0.83145 0.80493 0.81672 0.99900 1.18938 0.95744 0.32966 0.57998 0.27891 1.17437 0.81428 0.73526 0.60814 0.95266 0.75984 0.90022 0.18226 0.04029 0.13753 1.17436 0.81429 0.73480 0.61223 0.80554 0.91315 0.89797 0.07367 0.18325 0.11312 1.17425 0.81438 0.72681 0.68408 0.93257 0.88691 0.88916 0.24030 0.15200 0.15268 1.17426 0.81439 0.72777 0.67432 0.91352 0.91654 0.87545 0.20859 0.20801 0.13760 0.51449 0.27368 0.51387 0.25625 0.51057 0.22467 0.51451 0.27593 0.50788 0.23950 0.51206 0.26467 0.50914 0.28421 0.51286 0.27593 0.50841 0.25477 0.50899 0.27933 0.48341 0.16074 0.48543 0.16871 0.47230 0.14387</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">P O O N N 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="22">1.361987 -0.680110 -0.625508 -0.522762 -0.946605 -0.304854 -0.322376 -0.653139 -0.650455 0.211826 0.229880 0.264766 0.209564 0.252625 0.223266 0.206648 0.211213 0.236823 0.211675 0.355850 0.345854 0.383831</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.87908626e-01 7.11977809e-02 1.09737571e+00</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">-0.9860 0.1810 2.7893</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9639</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.3485 -61.5015 -64.4476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1685 6.6096 4.5506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0840 -0.0690 -3.0151 -2.1685 6.6096 4.5506</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.2897 23.6137 -11.4484 4.2706 3.9941 8.2632 -0.3733 9.1768 -22.5365 2.7275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-824.9589 -666.9244 -343.3189 64.0768 -20.9672 28.7733 23.1650 -28.6270 -22.2497 -248.3965 -205.6653 -179.9127 1.0807 -38.0874 16.3881</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">-760.8091938</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.072E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.92E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2929103,-0.0512756,-2.2416347,-1.612195,4.9140998,3.3832577</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H13N2O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3879086 0.0711978 1.0973757</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="1.02654643"
                        y3="-0.62307772"
                        z3="0.14583007">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000047313 0.000088705 0.000012043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004114 -0.000062056 0.000021085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000067138 -0.000000771 0.000001496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027736 0.000059611 -0.000102947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013489 -0.000023415 -0.000068188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027254 -0.000044561 0.000075774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010820 -0.000029466 0.000012624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003269 0.000006467 -0.000007851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013224 -0.000003461 0.000020487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014622 -0.000005421 0.000002950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013204 0.000004305 0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000119 -0.000004616 0.000015077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017154 -0.000002738 0.000016419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009427 -0.000002975 -0.000007059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018521 -0.000008844 0.000010235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002258 -0.000000854 0.000004580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015036 0.000002394 0.000029510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012396 0.000006845 0.000017435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011948 -0.000000413 0.000015261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004898 0.000003800 -0.000021530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000025178 0.000009077 -0.000023747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010365 0.000008389 -0.000025427</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.78612928"
                        y3="-2.35504759"
                        z3="0.2326961"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.68159578"
                        y3="-0.20573353"
                        z3="-1.25530563"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.54700073"
                        y3="-0.12177449"
                        z3="0.67778478"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.0315917"
                        y3="-0.13411402"
                        z3="1.44678473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.72247161"
                        y3="1.30812749"
                        z3="1.06327395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.75541754"
                        y3="-0.90232138"
                        z3="0.30171927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.55366513"
                        y3="2.34103842"
                        z3="-0.07692791"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.38066818"
                        y3="-0.55432636"
                        z3="-1.06931008"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.73462612"
                        y3="1.38346722"
                        z3="1.50334428"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.00044188"
                        y3="1.54281348"
                        z3="1.86745891"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.47679636"
                        y3="-1.96845398"
                        z3="0.32496861"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.49890276"
                        y3="-0.74126637"
                        z3="1.10708295"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4514989"
                        y3="2.26550094"
                        z3="-0.52855782"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.29399204"
                        y3="2.18995835"
                        z3="-0.88054775"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.67754382"
                        y3="3.36495154"
                        z3="0.32386838"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.76999813"
                        y3="0.47869577"
                        z3="-1.0957828"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.6355452"
                        y3="-0.66255788"
                        z3="-1.87774565"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.22379647"
                        y3="-1.23900346"
                        z3="-1.28053576"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.99140741"
                        y3="0.14284366"
                        z3="1.24904299"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.78109169"
                        y3="-0.32768459"
                        z3="2.41518019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.29530478"
                        y3="-2.81733552"
                        z3="-0.48072183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.02876099999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146020</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H13N2O2P)]</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="1.02655"
                        y3="-0.62308"
                        z3="0.14583"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.78613"
                        y3="-2.35505"
                        z3="0.2327"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.6816"
                        y3="-0.20573"
                        z3="-1.25531"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.5470"
                        y3="-0.12177"
                        z3="0.67779"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.03159"
                        y3="-0.13411"
                        z3="1.44679"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.72247"
                        y3="1.30813"
                        z3="1.06327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.75542"
                        y3="-0.90232"
                        z3="0.30172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.55367"
                        y3="2.34104"
                        z3="-0.07693"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.38067"
                        y3="-0.55433"
                        z3="-1.06931"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.73463"
                        y3="1.38347"
                        z3="1.50334"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.00044"
                        y3="1.54281"
                        z3="1.86746"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.4768"
                        y3="-1.96845"
                        z3="0.32497"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.4989"
                        y3="-0.74127"
                        z3="1.10708"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4515"
                        y3="2.2655"
                        z3="-0.52856"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.29399"
                        y3="2.18996"
                        z3="-0.88055"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.67754"
                        y3="3.36495"
                        z3="0.32387"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.7700"
                        y3="0.4787"
                        z3="-1.09578"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.63555"
                        y3="-0.66256"
                        z3="-1.87775"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2238"
                        y3="-1.2390"
                        z3="-1.28054"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.99141"
                        y3="0.14284"
                        z3="1.24904"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.78109"
                        y3="-0.32769"
                        z3="2.41518"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.29531"
                        y3="-2.81734"
                        z3="-0.48072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 4 H 13 N 2 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.02876099999997</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/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;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-14605.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=000146020-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=7GB</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">000146020</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">31 16 16 14 14 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="22">30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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="22">1 0 0 2 2 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="22">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">0.000256 0.000079 0.089674 0.036781</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">-8.338588e-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">619.2512825089</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="1.026546"
                                 y3="-0.623078"
                                 z3="0.14583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.786129"
                                 y3="-2.355048"
                                 z3="0.232696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.681596"
                                 y3="-0.205734"
                                 z3="-1.255306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.547001"
                                 y3="-0.121774"
                                 z3="0.677785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.031592"
                                 y3="-0.134114"
                                 z3="1.446785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.722472"
                                 y3="1.308127"
                                 z3="1.063274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.755418"
                                 y3="-0.902321"
                                 z3="0.301719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.553665"
                                 y3="2.341038"
                                 z3="-0.076928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.380668"
                                 y3="-0.554326"
                                 z3="-1.06931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.734626"
                                 y3="1.383467"
                                 z3="1.503344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.000442"
                                 y3="1.542813"
                                 z3="1.867459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.476796"
                                 y3="-1.968454"
                                 z3="0.324969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.498903"
                                 y3="-0.741266"
                                 z3="1.107083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.451499"
                                 y3="2.265501"
                                 z3="-0.528558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.293992"
                                 y3="2.189958"
                                 z3="-0.880548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.677544"
                                 y3="3.364952"
                                 z3="0.323868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.769998"
                                 y3="0.478696"
                                 z3="-1.095783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.635545"
                                 y3="-0.662558"
                                 z3="-1.877746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.223796"
                                 y3="-1.239003"
                                 z3="-1.280536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.991407"
                                 y3="0.142844"
                                 z3="1.249043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.781092"
                                 y3="-0.327685"
                                 z3="2.41518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.295305"
                                 y3="-2.817336"
                                 z3="-0.480722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 13 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.02876099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.750733 0.000000 1.602014 2.763252 0.000000 1.735031 2.638722 2.951361 0.000000 1.715135 2.820946 2.725605 2.690847 0.000000 2.762303 4.047788 3.667033 1.491311 3.132413 0.000000 2.800286 2.928249 3.837007 1.486927 4.030231 2.555978 0.000000 3.366403 4.893275 3.587620 2.575865 3.889940 1.547728 3.479506 0.000000 3.618066 3.868646 4.081434 2.569392 5.096602 3.281198 1.546531 3.564533 0.000000 3.673301 4.684575 4.669720 2.087523 4.060868 1.106252 2.582472 2.192914 3.284960 0.000000 2.951236 4.299356 3.954533 2.117758 2.667998 1.105947 3.392663 2.173444 4.322971 1.779147 0.000000 2.847604 2.297564 3.947137 2.097433 4.114859 3.442395 1.102184 4.425541 2.181916 3.562361 4.109488 0.000000 3.656059 3.763015 4.831589 2.092364 4.583603 2.712497 1.107845 3.832288 2.187604 2.292517 3.469509 1.778313 0.000000 3.021484 4.694780 2.854523 2.855056 3.486664 2.197431 3.949043 1.104550 4.032990 3.112194 2.543113 4.730032 4.518942 0.000000 3.788340 5.120869 3.838477 2.886261 4.677317 2.209684 3.342583 1.103048 2.957633 2.554903 3.105416 4.333483 3.740931 1.782230 0.000000 4.340507 5.905002 4.561703 3.507072 4.565504 2.186154 4.401355 1.106519 4.494699 2.536704 2.482203 5.392961 4.559803 1.791692 1.791992 0.000000 4.143580 4.737193 4.506726 2.906514 5.467674 3.088988 2.211242 3.068960 1.104270 2.940420 4.193279 3.111182 2.532670 3.727259 2.270096 3.837219 0.000000 3.344121 3.630839 3.405810 2.829861 4.977917 3.656077 2.195888 3.665378 1.104758 3.953202 4.643682 2.565642 3.108181 3.840520 3.041038 4.688892 1.789109 0.000000 4.525405 4.428874 5.013098 3.499779 6.023136 4.270590 2.184724 4.625469 1.106465 4.104262 5.295128 2.482288 2.544393 5.133694 3.954985 5.500356 1.786213 1.792063 0.000000 2.379999 3.483630 2.847609 3.593980 1.018358 3.896831 4.951983 4.376961 5.892368 4.892770 3.360582 5.027557 5.562851 3.757216 5.204851 4.969822 6.229349 5.642177 6.851060 0.000000 2.409678 3.140603 3.673859 2.912208 1.018827 3.281976 4.159787 4.334025 5.432613 4.014942 2.640573 4.204157 4.494499 4.142225 5.162992 4.904492 5.804268 5.496796 6.287903 1.745318 0.000000 2.297731 0.990927 2.751303 3.464431 3.384831 4.845079 3.685974 5.494594 4.356653 5.546508 5.118966 3.009033 4.607299 5.152623 5.651311 6.539127 5.269612 3.896746 4.853155 3.825116 3.849753 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H13N2O2P</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="-1.057597"
                                 y3="-0.067288"
                                 z3="0.148433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.523111"
                                 y3="-1.685624"
                                 z3="-0.330475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.295099"
                                 y3="0.15604"
                                 z3="1.716925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.495322"
                                 y3="-0.011406"
                                 z3="-0.62335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.966225"
                                 y3="1.066539"
                                 z3="-0.762894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.155922"
                                 y3="1.319599"
                                 z3="-0.750008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.345881"
                                 y3="-1.228772"
                                 z3="-0.697644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.563509"
                                 y3="2.00091"
                                 z3="0.578581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.243317"
                                 y3="-1.497898"
                                 z3="0.532779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.045117"
                                 y3="1.159363"
                                 z3="-1.388325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.476255"
                                 y3="1.994118"
                                 z3="-1.303357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.675024"
                                 y3="-2.087096"
                                 z3="-0.865098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.972252"
                                 y3="-1.121716"
                                 z3="-1.605123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.68223"
                                 y3="2.15547"
                                 z3="1.226261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.292213"
                                 y3="1.395558"
                                 z3="1.143607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.017382"
                                 y3="2.988145"
                                 z3="0.369416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.002608"
                                 y3="-0.708136"
                                 z3="0.67122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.636389"
                                 y3="-1.557659"
                                 z3="1.453952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.775193"
                                 y3="-2.459643"
                                 z3="0.404647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.705099"
                                 y3="1.591195"
                                 z3="-0.298293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.949447"
                                 y3="1.066813"
                                 z3="-1.781583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.065933"
                                 y3="-2.119367"
                                 z3="0.376028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 13 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">139.02876099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5847982 1.1595859 0.9082071</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= 3570 NPrTT= 17247 LenC2= 3465 LenP2D= 11787.</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= 124 RedAO= T EigKep= 5.44D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22.</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">-760.343694613313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.134098366905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.209596246408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.458664050161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324565683256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.839525693843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.619138356318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.790974760407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.951449066563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.806731567800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015756807394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809001202615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002269634815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809140602703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139400088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809154655862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014053159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169165085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014509223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169236246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169302943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169334750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169338865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169339326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169339373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.809169339367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-760.809169339</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.577062300000e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.030821831493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.930551496453e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31097123.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66418 IEndB=       66418 NGot=   939524096 MDV=   909422554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422554 LenY=   909406737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523748 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=31093814.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.93D-15 1.45D-09 XBig12= 9.97D+01 3.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.93D-15 1.45D-09 XBig12= 3.34D+01 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.93D-15 1.45D-09 XBig12= 8.43D-02 7.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.93D-15 1.45D-09 XBig12= 2.20D-05 4.74D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 4.93D-15 1.45D-09 XBig12= 9.05D-10 4.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 4.93D-15 1.45D-09 XBig12= 4.55D-14 4.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 302 with 69 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 85.09 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">89.109 -2.036 87.480 -3.469 -1.222 78.681</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">131.778 -3.474 137.679 -14.777 3.357 152.835</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">PT608.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T08:12:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-76.49253 -18.77792 -18.72162 -14.01097 -14.00427 -9.93351 -9.92759 -9.88253 -9.88119 -6.46186 -4.67895 -4.67757 -4.67732 -0.94387 -0.86940 -0.83228 -0.79861 -0.69083 -0.65866 -0.58826 -0.56804 -0.51590 -0.48132 -0.46516 -0.44659 -0.41229 -0.38738 -0.38218 -0.37402 -0.35994 -0.33942 -0.33754 -0.32009 -0.31522 -0.30607 -0.29141 -0.27663 -0.24128 -0.22623 -0.21758 -0.19100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.01428 0.02980 0.05360 0.07031 0.08216 0.08571 0.09314 0.10773 0.11303 0.12566 0.13383 0.14613 0.15395 0.15786 0.17508 0.18476 0.19061 0.20055 0.20485 0.21399 0.23004 0.24967 0.27372 0.28336 0.30123 0.31020 0.32473 0.35261 0.36058 0.38273 0.40115 0.42213 0.43629 0.45190 0.46430 0.48618 0.50409 0.55153 0.57906 0.61628 0.63124 0.65049 0.69746 0.73755 0.75541 0.78751 0.81381 0.85078 0.86689 0.87390 0.89180 0.91826 0.92578 0.96257 0.99246 1.00381 1.04999 1.06003 1.08540 1.09828 1.12284 1.13240 1.14158 1.18372 1.20318 1.25489 1.33279 1.38802 1.53985 1.65186 4.66534 4.70378 4.71284 6.21200 22.49269 22.54182 22.61697 22.65577 31.42059 31.48383 41.44721 41.53325 166.56234</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">P O O N N 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="22">1.361956 -0.680143 -0.625516 -0.522764 -0.946571 -0.304756 -0.322477 -0.653083 -0.650337 0.211816 0.229856 0.264791 0.209596 0.252605 0.223238 0.206630 0.211177 0.236801 0.211660 0.355847 0.345848 0.383828</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">P O O N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">1.361956 -0.296315 -0.625516 -0.522764 -0.244877 0.136916 0.151910 0.029389 0.009301</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.26467266e-01 2.26328548e-01 -1.12119908e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.91090409e+01 -2.03622627e+00 8.74797999e+01 -3.46870078e+00 -1.22156338e+00 7.86807929e+01</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">-18.9166 -10.6754 -0.0017 0.0008 0.0017 10.8179 20.9154 39.7752 79.9885</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">17.3734 38.9654 79.8365 125.4892 179.8013 200.2583 219.8267 234.1262 252.8839 296.6035 314.7732 327.0017 349.9739 383.3308 406.4522 447.2057 473.7953 507.8092 602.9590 699.9794 770.2423 774.9484 834.7036 903.6634 910.5306 928.3187 993.4894 1033.7785 1067.2402 1086.5504 1089.2263 1093.3594 1183.9746 1198.2413 1289.5328 1328.8430 1349.7607 1355.8271 1383.0380 1394.1214 1455.1005 1463.1485 1468.7926 1469.9185 1481.7021 1487.6949 1559.2967 2980.5714 2983.5652 2988.1889 2993.6636 3047.3165 3069.4356 3078.5686 3080.0522 3095.5423 3101.0909 3539.6785 3595.6318 3690.4610</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.4117 4.0354 2.5147 3.3854 1.4013 2.7901 3.1966 1.2139 1.6984 2.6034 2.4238 3.9361 1.8457 1.2844 2.4785 2.6009 3.9727 1.4350 3.4775 6.7861 1.1839 1.2214 4.6241 2.2859 2.2837 1.7679 1.4700 3.0569 2.2770 1.6643 1.8582 2.2520 2.8327 2.2453 1.2115 1.2005 1.2103 1.2342 1.2155 1.1998 1.0659 1.0431 1.0690 1.0475 1.0521 1.0549 1.1041 1.0358 1.0367 1.0671 1.0605 1.1032 1.0979 1.0981 1.0979 1.1009 1.1004 1.0444 1.0658 1.1025</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0004 0.0036 0.0094 0.0314 0.0267 0.0659 0.0910 0.0392 0.0640 0.1349 0.1415 0.2480 0.1332 0.1112 0.2412 0.3065 0.5254 0.2180 0.7449 1.9590 0.4138 0.4322 1.8982 1.0998 1.1155 0.8976 0.8548 1.9248 1.5280 1.1577 1.2989 1.5862 2.3396 1.8994 1.1870 1.2490 1.2992 1.3367 1.3699 1.3740 1.3296 1.3156 1.3588 1.3335 1.3610 1.3756 1.5817 5.4214 5.4369 5.6141 5.5997 6.0361 6.0946 6.1317 6.1367 6.2152 6.2350 7.7096 8.1181 8.8471</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.8428 2.4247 0.1724 5.7658 2.5877 19.2858 11.8108 0.3974 2.4632 31.4687 6.9728 31.2784 74.9035 2.1536 16.1191 2.2634 32.2639 257.0477 13.1660 288.1351 9.6989 36.5684 119.6882 54.2247 22.8191 27.7256 21.9354 80.9669 3.8632 35.7318 19.1368 144.7107 67.9777 49.8516 22.1598 4.9211 3.4225 6.3769 15.0798 28.0101 3.8668 5.8778 13.1468 16.2986 8.0296 14.2722 63.2937 17.5053 29.9951 28.4301 56.6897 12.0287 18.9129 37.5796 39.7995 33.3031 32.4070 35.9727 48.3904 38.8836</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">15 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.01 0.00 0.01 -0.10 0.04 -0.07 -0.03 -0.06 0.01 0.00 -0.06 0.04 0.07 0.08 0.04 0.05 -0.08 -0.01 -0.02 -0.08 0.06 -0.11 0.02 -0.02 0.18 0.11 -0.05 0.13 -0.17 0.13 0.14 -0.11 -0.16 -0.06 -0.09 0.30 -0.17 -0.22 -0.06 -0.19 0.14 -0.16 -0.23 0.03 0.15 -0.02 -0.02 -0.05 0.19 0.14 -0.29 0.34 0.22 0.06 0.18 0.10 -0.01 0.10 0.12 0.05 0.06 0.11 0.04 -0.13 0.05 -0.09 -0.03 0.03 0.00 0.03 -0.04 0.16 -0.09 0.20 -0.04 -0.01 0.00 0.04 -0.02 -0.09 -0.15 0.02 -0.01 0.12 -0.03 -0.01 -0.08 0.00 -0.10 0.17 0.15 0.00 -0.21 0.03 0.01 0.13 0.04 0.03 0.14 -0.06 -0.01 0.03 -0.16 -0.03 -0.17 -0.01 -0.13 0.16 -0.03 -0.15 0.15 0.02 -0.09 0.25 0.16 0.01 -0.32 0.29 -0.02 -0.12 0.15 0.01 -0.29 -0.09 -0.09 -0.25 0.08 -0.15 -0.15 0.03 0.02 0.19 0.05 0.01 0.00 0.02 0.00 0.06 0.11 0.05 0.00 0.02 -0.01 -0.06 0.04 0.01 0.01 0.05 -0.02 0.00 0.00 -0.03 -0.07 -0.26 0.06 0.05 -0.09 -0.09 -0.02 0.20 -0.07 0.22 0.19 -0.05 -0.21 0.00 -0.01 -0.16 0.06 0.01 -0.02 -0.41 0.16 -0.18 -0.44 0.05 0.28 -0.14 0.02 0.09 -0.15 -0.06 0.12 -0.17 -0.21 -0.08 -0.03 -0.05 -0.06 0.03 0.00 0.01 0.06 0.03 0.01 0.06 0.02 0.10 0.01 0.00 -0.05 -0.06 0.00 0.01 0.21 0.03 -0.02 -0.04 -0.01 -0.17 -0.07 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.19 0.12 -0.03 0.20 0.09 0.01 0.05 0.01 0.02 0.07 0.09 0.02 -0.03 0.12 0.02 -0.11 0.02 -0.02 -0.29 0.13 -0.02 -0.26 0.04 -0.02 -0.16 0.26 0.08 0.12 -0.12 -0.04 0.52 0.11 -0.16 0.09 0.34 -0.03 0.00 0.07 -0.16 -0.03 0.01 0.02 0.01 0.07 -0.01 0.01 0.00 0.08 -0.03 0.02 -0.05 -0.05 0.01 -0.02 0.04 -0.02 -0.04 -0.02 0.01 0.07 0.00 -0.01 -0.04 0.02 -0.01 0.06 0.00 -0.01 -0.04 0.04 -0.01 0.09 -0.08 0.05 0.15 0.04 -0.07 -0.07 0.03 0.02 -0.05 -0.02 -0.02 -0.01 0.44 -0.21 -0.31 -0.24 0.22 0.51 -0.21 -0.03 0.07 -0.06 -0.12 -0.03 0.22 0.01 -0.18 -0.05 0.09 -0.12 -0.10 -0.01 0.04 0.06 0.01 0.12 -0.04 0.04 0.01 -0.01 0.01 -0.02 -0.05 0.15 -0.10 -0.12 0.01 -0.03 0.01 -0.08 0.21 0.11 -0.03 -0.03 0.02 -0.04 0.00 0.03 -0.06 -0.02 -0.05 -0.01 -0.05 0.08 -0.01 -0.04 0.05 -0.06 -0.04 0.04 0.01 0.03 0.01 -0.08 0.03 0.05 -0.03 0.01 -0.23 0.07 0.11 0.00 -0.12 -0.17 0.03 0.05 -0.04 0.07 -0.03 -0.10 0.16 -0.03 -0.08 0.06 0.09 -0.02 -0.07 -0.20 0.58 0.32 -0.03 0.24 -0.04 0.36 0.01 0.02 0.01 0.27 -0.04 -0.01 -0.15 0.09 -0.02 -0.01 -0.04 -0.05 -0.03 0.09 0.13 0.00 -0.05 -0.05 -0.01 -0.05 -0.02 -0.06 -0.10 -0.02 -0.02 0.02 0.00 0.02 -0.05 -0.03 0.02 -0.05 -0.07 -0.01 -0.05 0.03 -0.02 -0.07 -0.02 -0.07 -0.35 0.04 0.08 -0.01 -0.12 -0.28 0.02 0.08 0.05 -0.03 -0.09 -0.02 0.17 0.01 -0.10 -0.04 0.11 0.17 0.22 0.30 -0.15 0.20 0.13 -0.35 0.13 -0.37 0.01 0.01 0.00 0.01 0.01 -0.02 0.02 -0.02 0.01 0.02 0.02 0.03 0.00 -0.03 -0.03 0.01 0.03 0.01 -0.04 -0.02 0.01 -0.02 0.07 0.00 -0.02 -0.06 -0.02 0.02 0.03 0.03 0.01 0.00 -0.01 -0.11 0.02 0.06 -0.08 -0.09 -0.02 -0.01 -0.12 0.07 0.14 0.18 -0.07 -0.23 0.16 0.00 0.31 -0.32 -0.30 0.05 0.42 0.06 -0.42 -0.30 0.18 -0.05 -0.06 -0.06 0.03 -0.05 -0.03 0.10 -0.04 0.02 -0.01 0.02 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               <property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000011239 0.000001959 0.000004113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000038544 -0.000073483 0.000079960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000035398 -0.000020993 0.000059935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002211 -0.000000607 0.000004720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001579 0.000017480 -0.000066060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000032084 0.000009206 0.000006163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000019247 0.000003698 0.000022081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000008119 0.000031152 -0.000012510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000030123 0.000018525 -0.000029067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000016897 0.000034017 -0.000036267</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.786129"
                        y3="-2.355048"
                        z3="0.232696"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.681596"
                        y3="-0.205734"
                        z3="-1.255306"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.547001"
                        y3="-0.121774"
                        z3="0.677785"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.031592"
                        y3="-0.134114"
                        z3="1.446785"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.722472"
                        y3="1.308127"
                        z3="1.063274"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.755418"
                        y3="-0.902321"
                        z3="0.301719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.553665"
                        y3="2.341038"
                        z3="-0.076928"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.380668"
                        y3="-0.554326"
                        z3="-1.06931"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.734626"
                        y3="1.383467"
                        z3="1.503344"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.000442"
                        y3="1.542813"
                        z3="1.867459"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.476796"
                        y3="-1.968454"
                        z3="0.324969"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.498903"
                        y3="-0.741266"
                        z3="1.107083"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.451499"
                        y3="2.265501"
                        z3="-0.528558"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.293992"
                        y3="2.189958"
                        z3="-0.880548"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.677544"
                        y3="3.364952"
                        z3="0.323868"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.769998"
                        y3="0.478696"
                        z3="-1.095783"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.635545"
                        y3="-0.662558"
                        z3="-1.877746"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.223796"
                        y3="-1.239003"
                        z3="-1.280536"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.991407"
                        y3="0.142844"
                        z3="1.249043"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.781092"
                        y3="-0.327685"
                        z3="2.41518"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.295305"
                        y3="-2.817336"
                        z3="-0.480722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">139.02876099999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H13N2O2P/c1-3-6(4-2)9(5,7)8/h7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)/CRV:8.1,9.4/rA:22P4OO1NNCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
