<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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="0.0159"
                        y3="0.1665"
                        z3="-0.4558"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0895"
                        y3="-1.4407"
                        z3="-0.7219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0861"
                        y3="0.8883"
                        z3="-1.7816"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.3194"
                        y3="0.5575"
                        z3="0.4607"/>
                  <atom elementType="N" id="a5" x3="1.3500" y3="0.3899" z3="0.5172"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6442"
                        y3="0.4562"
                        z3="-0.1345"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6711"
                        y3="0.1196"
                        z3="-0.0313"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7294"
                        y3="0.5248"
                        z3="0.9265"/>
                  <atom elementType="C" id="a9" x3="3.7621" y3="0.6919" z3="0.8576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1028"
                        y3="-2.3539"
                        z3="0.3630"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.2592"
                        y3="1.4315"
                        z3="0.9827"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2926"
                        y3="0.0111"
                        z3="1.4620"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.7838"
                        y3="1.2617"
                        z3="-0.8630"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7375"
                        y3="-0.4944"
                        z3="-0.6707"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.8129"
                        y3="-0.9600"
                        z3="-0.1456"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.7588"
                        y3="0.5711"
                        z3="-1.0254"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.6232"
                        y3="-0.2879"
                        z3="1.6530"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.6942"
                        y3="1.4759"
                        z3="1.4683"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.7173"
                        y3="0.4368"
                        z3="0.4631"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6562"
                        y3="1.7766"
                        z3="0.9649"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7342"
                        y3="0.2440"
                        z3="1.8566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.7471"
                        y3="0.4900"
                        z3="0.4248"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8592"
                        y3="-2.0704"
                        z3="1.0988"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8818"
                        y3="-2.3916"
                        z3="0.8349"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.3443"
                        y3="-3.3471"
                        z3="-0.0238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C 5 H 15 N 2 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">151.03946099999996</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/C5H15N2O2P/c1-4-6-10(8,9-3)7-5-2/h6-7H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s2;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-28653.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=000158287.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">000158287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">31 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 5 10 6 11 7 12 8 13 14 9 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6325 1.5112 1.6661 1.6663 1.4181 1.4559 1.0198 1.4558 1.0195 1.5192 1.095 1.0954 1.5192 1.0949 1.0953 1.0952 1.0952 1.0947 1.0951 1.0952 1.0947 1.0927 1.0925 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 17 17 18 7 7 7 20 20 21 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">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 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">3 4 5 4 5 5 10 6 11 11 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">109.283 105.6027 106.1929 114.0633 114.2723 106.7982 120.6554 119.214 115.8101 108.8209 118.7952 116.5032 109.3459 111.1822 109.6828 109.7558 109.8979 108.6754 107.5693 111.1807 109.8744 109.7599 109.8487 108.5571 107.538 111.1297 111.2082 110.203 108.2486 107.9773 107.9527 111.1622 111.1844 110.2049 108.2549 107.9649 107.9474 110.7676 110.1339 108.4527 109.9967 108.7329 108.7034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 11 11 11 1 1 1 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 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="48">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 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="48">10 10 10 6 11 6 11 6 11 7 12 7 12 7 12 23 24 25 8 13 14 8 13 14 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">176.8997 -59.9931 53.1825 -67.244 159.8315 52.7695 -80.155 -179.9965 47.079 67.6551 -66.4907 -52.8869 172.9673 -179.9972 45.857 51.4474 -70.4609 170.6978 166.363 -71.8829 46.0938 -57.7791 63.975 -178.0483 166.0724 -72.1064 45.9493 -56.8173 65.004 -176.9404 -59.7589 60.9091 -179.4149 178.6123 -60.7197 58.9562 61.1473 -178.1847 -58.5088 -59.677 61.005 -179.3398 178.4867 -60.8313 58.8239 61.156 -178.162 -58.5068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 21575 LenC2= 4243 LenP2D= 13939.</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= 138 RedAO= T EigKep= 3.60D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 14 out of a maximum of 125</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="69">0.00161 0.00202 0.00495 0.00512 0.00672 0.00956 0.01688 0.02157 0.02222 0.02722 0.04406 0.04506 0.05537 0.05576 0.05621 0.05637 0.05692 0.05719 0.08956 0.09233 0.09454 0.10081 0.10697 0.10795 0.11819 0.12471 0.12793 0.12863 0.14625 0.15685 0.15990 0.15996 0.16001 0.16001 0.16010 0.16024 0.16042 0.16138 0.16467 0.20620 0.21631 0.21932 0.22170 0.22418 0.24669 0.30452 0.30699 0.34173 0.34212 0.34216 0.34223 0.34228 0.34244 0.34268 0.34275 0.34314 0.34339 0.34475 0.34509 0.34908 0.35579 0.37154 0.37971 0.39782 0.41579 0.43619 0.44425 0.44756 0.69923</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.73400306D-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">0.00177032 0.00000168 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000133 0.00000054 0.00000054</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">3.32116 3.00808 3.29616 3.26221 2.78286 2.80454 1.93843 2.79225 1.93099 2.90861 2.09748 2.08694 2.91194 2.09587 2.08837 2.08664 2.09085 2.08877 2.08576 2.09135 2.08959 2.09314 2.09295 2.08085 1.89387 1.74758 1.95525 2.14887 1.96425 1.74125 2.07089 2.13206 1.99319 2.00428 2.14295 2.07149 2.06090 1.92801 1.94377 1.87616 1.92002 1.92785 1.86673 1.95125 1.92833 1.86433 1.92119 1.92157 1.87486 1.93208 1.94100 1.92687 1.88680 1.89622 1.87924 1.92911 1.94393 1.92472 1.89113 1.89347 1.87992 1.94929 1.93859 1.83440 1.91238 1.91879 1.90886 2.87966 -1.13150 0.70041 -0.88837 2.85110 1.20790 -1.33580 -2.88969 0.84979 1.80187 -1.20275 -0.33790 2.94067 -2.64528 0.63328 1.02485 -1.11586 3.10481 2.70916 -1.43489 0.60457 -1.03377 1.10536 -3.13836 2.23024 -1.90686 0.12714 -1.04754 1.09854 3.13255 -1.03097 1.06691 -3.13136 3.09926 -1.08606 0.99886 1.04245 3.14033 -1.05794 -1.06193 1.04136 3.12762 3.07113 -1.10877 0.97749 1.00744 3.11073 -1.08620</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">-0.00009 0.00003 0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">-0.00013 0.00019 0.00018 0.00029 -0.00012 0.00013 0.00001 0.00007 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00025 -0.00005 -0.00018 -0.00008 0.00002 -0.00001 0.00007 -0.00019 -0.00003 0.00003 -0.00007 -0.00007 0.00026 -0.00011 -0.00001 -0.00009 0.00007 0.00007 0.00007 -0.00010 0.00004 -0.00008 0.00003 0.00009 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00004 -0.00003 0.00006 0.00000 -0.00004 -0.00002 0.00002 -0.00104 -0.00103 -0.00112 0.00023 0.00053 0.00047 0.00078 0.00043 0.00074 0.00037 -0.00079 0.00016 -0.00099 0.00025 -0.00090 0.00192 0.00195 0.00189 0.00094 0.00095 0.00098 0.00061 0.00062 0.00065 0.00106 0.00105 0.00105 0.00218 0.00217 0.00217 0.00000 0.00001 -0.00001 0.00003 0.00005 0.00003 -0.00014 -0.00013 -0.00015 -0.00017 -0.00016 -0.00019 -0.00017 -0.00016 -0.00019 -0.00028 -0.00026 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00014 -0.00007 -0.00004 -0.00008 0.00000 -0.00004 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00008 0.00006 -0.00006 0.00000 0.00002 0.00005 -0.00005 -0.00008 0.00003 0.00005 -0.00009 0.00004 0.00006 0.00003 -0.00004 -0.00005 -0.00004 -0.00001 0.00013 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00054 -0.00051 -0.00051 0.00004 0.00019 0.00001 0.00016 -0.00003 0.00012 -0.00002 0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00069 0.00069 0.00068 0.00024 0.00025 0.00025 0.00010 0.00011 0.00011 0.00072 0.00076 0.00077 0.00067 0.00071 0.00072 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 -0.00009 0.00002 0.00002 0.00002 0.00016 0.00017 0.00013 0.00003 0.00003 0.00000 0.00010 0.00011 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">-0.00027 0.00012 0.00014 0.00021 -0.00013 0.00009 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00023 -0.00009 -0.00010 -0.00002 -0.00004 -0.00001 0.00008 -0.00013 -0.00007 -0.00005 -0.00004 -0.00001 0.00017 -0.00007 0.00005 -0.00006 0.00003 0.00002 0.00003 -0.00011 0.00017 -0.00012 -0.00001 0.00008 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00006 0.00006 0.00002 -0.00002 -0.00002 0.00003 -0.00158 -0.00154 -0.00162 0.00027 0.00072 0.00048 0.00094 0.00040 0.00086 0.00035 -0.00074 0.00015 -0.00094 0.00021 -0.00088 0.00261 0.00264 0.00257 0.00118 0.00120 0.00123 0.00071 0.00074 0.00077 0.00178 0.00182 0.00182 0.00285 0.00289 0.00289 -0.00001 0.00000 -0.00002 -0.00005 -0.00004 -0.00006 -0.00012 -0.00011 -0.00013 -0.00001 0.00001 -0.00005 -0.00015 -0.00013 -0.00019 -0.00018 -0.00015 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">3.32089 3.00820 3.29631 3.26242 2.78273 2.80463 1.93845 2.79226 1.93098 2.90857 2.09749 2.08693 2.91191 2.09590 2.08838 2.08664 2.09086 2.08878 2.08577 2.09136 2.08958 2.09316 2.09295 2.08085 1.89410 1.74748 1.95515 2.14885 1.96421 1.74124 2.07098 2.13193 1.99312 2.00423 2.14291 2.07148 2.06107 1.92794 1.94383 1.87610 1.92005 1.92786 1.86676 1.95115 1.92849 1.86422 1.92119 1.92165 1.87485 1.93207 1.94101 1.92688 1.88680 1.89622 1.87921 1.92916 1.94392 1.92473 1.89113 1.89347 1.87987 1.94922 1.93865 1.83442 1.91236 1.91878 1.90888 2.87807 -1.13304 0.69879 -0.88811 2.85182 1.20839 -1.33487 -2.88929 0.85064 1.80221 -1.20350 -0.33775 2.93973 -2.64508 0.63240 1.02746 -1.11322 3.10738 2.71034 -1.43369 0.60580 -1.03306 1.10610 -3.13760 2.23201 -1.90505 0.12896 -1.04469 1.10143 3.13544 -1.03098 1.06690 -3.13138 3.09920 -1.08610 0.99881 1.04233 3.14022 -1.05806 -1.06194 1.04137 3.12757 3.07098 -1.10889 0.97730 1.00727 3.11058 -1.08641</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">0.000088 0.000012 0.006766 0.001770</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">-8.523255e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 5 10 6 11 7 12 8 13 14 9 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7575 1.5918 1.7443 1.7263 1.4726 1.4841 1.0258 1.4776 1.0218 1.5392 1.1099 1.1044 1.5409 1.1091 1.1051 1.1042 1.1064 1.1053 1.1037 1.1067 1.1058 1.1076 1.1075 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 17 17 18 7 7 7 20 20 21 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">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 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">3 4 5 4 5 5 10 6 11 11 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.5108 100.1287 112.0277 123.1212 112.5433 99.7664 118.6535 122.1579 114.2014 114.8366 122.7818 118.6879 118.0808 110.4666 111.37 107.4963 110.0091 110.4574 106.9556 111.7986 110.4849 106.8185 110.0764 110.0979 107.4217 110.7 111.2109 110.4015 108.1058 108.6453 107.6726 110.5301 111.3788 110.2785 108.3539 108.4876 107.7115 111.686 111.0729 105.1035 109.5714 109.9388 109.3695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 11 11 11 1 1 1 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 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="47">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 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="47">10 10 10 6 11 6 11 6 11 7 12 7 12 7 12 23 24 25 8 13 14 8 13 14 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">164.9921 -64.8304 40.1307 -50.9001 163.3561 69.2077 -76.536 -165.5672 48.6891 103.2394 -68.9127 -19.3601 168.4879 -151.5636 36.2843 58.7197 -63.9341 177.8926 155.2237 -82.2133 34.6394 -59.2306 63.3324 -179.815 127.7831 -109.2552 7.2845 -60.0197 62.9419 179.4816 -59.0701 61.1292 -179.4136 177.5743 -62.2265 57.2307 59.7282 179.9275 -60.6153 -60.8439 59.6658 179.1995 175.9626 -63.5277 56.006 57.7222 178.2319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.0159"
                                 y3="0.1665"
                                 z3="-0.4558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0895"
                                 y3="-1.4407"
                                 z3="-0.7219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0861"
                                 y3="0.8883"
                                 z3="-1.7816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.3194"
                                 y3="0.5575"
                                 z3="0.4607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.3500" y3="0.3899" z3="0.5172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6442"
                                 y3="0.4562"
                                 z3="-0.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6711"
                                 y3="0.1196"
                                 z3="-0.0313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.7294"
                                 y3="0.5248"
                                 z3="0.9265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.7621" y3="0.6919" z3="0.8576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1028"
                                 y3="-2.3539"
                                 z3="0.3630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.2592"
                                 y3="1.4315"
                                 z3="0.9827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.2926"
                                 y3="0.0111"
                                 z3="1.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.7838"
                                 y3="1.2617"
                                 z3="-0.8630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7375"
                                 y3="-0.4944"
                                 z3="-0.6707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.8129"
                                 y3="-0.9600"
                                 z3="-0.1456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.7588"
                                 y3="0.5711"
                                 z3="-1.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.6232"
                                 y3="-0.2879"
                                 z3="1.6530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.6942"
                                 y3="1.4759"
                                 z3="1.4683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.7173"
                                 y3="0.4368"
                                 z3="0.4631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6562"
                                 y3="1.7766"
                                 z3="0.9649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.7342"
                                 y3="0.2440"
                                 z3="1.8566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.7471"
                                 y3="0.4900"
                                 z3="0.4248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8592"
                                 y3="-2.0704"
                                 z3="1.0988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8818"
                                 y3="-2.3916"
                                 z3="0.8349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.3443"
                                 y3="-3.3471"
                                 z3="-0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 15 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">151.03946099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H15N2O2P/c1-4-6-10(8,9-3)7-5-2/h6-7H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s2;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.632486 0.000000 1.511181 2.564769 0.000000 1.666097 2.627546 2.666977 0.000000 1.666271 2.637921 2.670267 2.675253 0.000000 2.695049 3.235701 3.217792 1.455891 4.047560 0.000000 2.689328 3.245362 3.215070 4.044491 1.455754 5.326947 0.000000 4.008292 4.453009 4.692971 2.454820 5.097649 1.519239 6.484440 0.000000 4.004382 4.677352 4.529561 5.098748 2.454649 6.486948 1.519194 7.493680 0.000000 2.652723 1.418139 3.891896 3.156883 3.108512 3.821372 3.737405 4.664405 4.945602 0.000000 2.301171 3.538840 3.121899 1.019796 2.847726 2.029180 4.265740 2.631948 5.077018 4.006313 0.000000 2.309127 2.964345 3.570163 2.850210 1.019525 4.271454 2.035185 5.076528 2.631961 2.957730 2.959552 0.000000 3.033743 3.818655 3.036376 2.095840 4.444467 1.095003 5.634896 2.153948 6.792197 4.665126 2.399968 4.856610 0.000000 2.839750 2.812474 3.334468 2.097038 4.347499 1.095379 5.480765 2.138617 6.781431 3.386432 2.937379 4.587553 1.767204 0.000000 3.031243 2.997853 3.678063 4.443682 2.098001 5.637880 1.094855 6.793800 2.153175 3.271534 4.855341 2.416345 6.064129 5.594591 0.000000 2.830485 3.500323 2.795672 4.340552 2.096942 5.477163 1.095344 6.775603 2.137029 4.321115 4.573519 2.941173 5.587819 5.609850 1.766704 0.000000 4.230433 4.410911 5.190263 2.728328 5.146083 2.169627 6.528486 1.095245 7.492351 4.280849 2.999022 4.928587 3.071825 2.495333 6.716403 6.974355 0.000000 4.379672 5.128098 5.019740 2.738319 5.246708 2.170543 6.678727 1.095161 7.522235 5.365371 2.483345 5.197485 2.511906 3.061483 7.133066 6.976992 1.774865 0.000000 4.829143 5.132812 5.321201 3.400044 6.067722 2.157602 7.411714 1.094728 8.492404 5.393666 3.635639 6.107202 2.485442 2.464192 7.682804 7.624024 1.771470 1.771127 0.000000 4.226416 5.217910 4.591073 5.147525 2.727990 6.530481 2.169904 7.491032 1.095127 5.617241 4.927532 2.991773 6.714160 6.979400 3.071375 2.493963 7.597717 7.373752 8.494844 0.000000 4.379378 4.909945 5.192327 5.252208 2.738556 6.685319 2.170213 7.526570 1.095168 4.868521 5.206525 2.484223 7.135563 6.986800 2.511417 3.060118 7.379411 7.539859 8.567781 1.774845 0.000000 4.823314 5.332469 5.172211 6.066982 3.399830 7.412508 2.157545 8.491405 1.094671 5.622554 6.105187 3.638502 7.679089 7.628132 2.483744 2.462315 8.495618 8.562502 9.464627 1.771189 1.771026 0.000000 2.861172 2.074586 4.236060 2.743139 3.357365 3.330310 4.305374 3.873345 5.389331 1.092664 3.526582 3.015759 4.319217 3.023726 4.033093 4.957789 3.335287 4.555217 4.644901 5.933479 5.199041 6.200042 0.000000 2.993253 2.066703 4.270475 3.698986 2.838466 4.634909 3.202815 5.456826 4.219552 1.092496 4.384270 2.516938 5.446658 4.354943 2.596152 3.970068 5.038836 6.024826 6.283948 5.008801 4.015774 4.838630 1.789942 0.000000 3.558336 2.046125 4.605835 4.053574 4.138660 4.445997 4.594638 5.230065 5.826912 1.092878 4.968410 4.020516 5.281709 3.779389 3.959923 5.097521 4.787645 6.058838 5.803284 6.575244 5.750310 6.391160 1.776321 1.775857 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8462692 0.6302368 0.5903328</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.94927 -9.93019 -9.92915 -9.88981 -9.88887 -6.45775 -4.67384 -4.67308 -4.67254 -0.98718 -0.89771 -0.84298 -0.83804 -0.69725 -0.67603 -0.65181 -0.58152 -0.55921 -0.54081 -0.49727 -0.47348 -0.44406 -0.42950 -0.41567 -0.40875 -0.40224 -0.40109 -0.36005 -0.34304 -0.33548 -0.33349 -0.32286 -0.31517 -0.31129 -0.28706 -0.26153 -0.23925 -0.22539 -0.20950 -0.19848</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="93">0.02262 0.04522 0.06029 0.07801 0.09211 0.10061 0.10249 0.11121 0.11585 0.11979 0.13415 0.14668 0.15042 0.16231 0.16942 0.17236 0.17616 0.18096 0.18625 0.19100 0.19845 0.20480 0.21066 0.21699 0.24018 0.25915 0.26716 0.27923 0.28238 0.28258 0.29070 0.30689 0.32151 0.33080 0.35201 0.38719 0.40422 0.44374 0.45698 0.46477 0.49001 0.53952 0.57231 0.58126 0.58844 0.63339 0.65349 0.65619 0.71410 0.78653 0.80192 0.82546 0.84928 0.85520 0.88425 0.90296 0.91797 0.92307 0.94230 0.96844 0.97852 1.00430 1.04029 1.05683 1.07054 1.08060 1.08468 1.08851 1.10486 1.11024 1.12473 1.14086 1.17719 1.23674 1.26111 1.36928 1.44532 1.60338 1.73425 4.67178 4.77556 4.83098 6.28525 22.50485 22.52886 22.53403 22.63536 22.63580 31.46486 31.51407 41.51883 41.59992 166.66491</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-76.47979 -18.77329 -18.69683 -14.00326 -14.00080 -9.94927 -9.93019 -9.92915 -9.88981 -9.88887 -6.45775 -4.67384 -4.67308 -4.67254 -0.98718 -0.89771 -0.84298 -0.83804 -0.69725 -0.67603 -0.65181 -0.58152 -0.55921 -0.54081 -0.49727 -0.47348 -0.44406 -0.42950 -0.41567 -0.40875 -0.40224 -0.40109 -0.36005 -0.34304 -0.33548 -0.33349 -0.32286 -0.31517 -0.31129 -0.28706 -0.26153 -0.23925 -0.22539 -0.20950 -0.19848 0.02262 0.04522 0.06029 0.07801 0.09211 0.10061 0.10249 0.11121 0.11585 0.11979 0.13415 0.14668 0.15042 0.16231 0.16942 0.17236 0.17616 0.18096 0.18625 0.19100 0.19845 0.20480 0.21066 0.21699 0.24018 0.25915 0.26716 0.27923 0.28238 0.28258 0.29070 0.30689 0.32151 0.33080 0.35201 0.38719 0.40422 0.44374 0.45698 0.46477 0.49001 0.53952 0.57231 0.58126 0.58844 0.63339 0.65349 0.65619 0.71410 0.78653 0.80192 0.82546 0.84928 0.85520 0.88425 0.90296 0.91797 0.92307 0.94230 0.96844 0.97852 1.00430 1.04029 1.05683 1.07054 1.08060 1.08468 1.08851 1.10486 1.11024 1.12473 1.14086 1.17719 1.23674 1.26111 1.36928 1.44532 1.60338 1.73425 4.67178 4.77556 4.83098 6.28525 22.50485 22.52886 22.53403 22.63536 22.63580 31.46486 31.51407 41.51883 41.59992 166.66491</array>
                     <matrix cols="138"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">0.74214 1.22747 0.95194 1.02905 1.01724 0.13601 1.83183 1.83080 1.83420 0.16493 0.16545 0.16431 0.59425 0.57196 0.61305 0.30068 0.27520 0.15903 1.13221 0.85956 0.92138 0.93728 1.31702 1.02440 1.14670 0.51939 0.23602 0.38288 1.13254 0.85917 0.95413 0.98886 1.19918 1.13640 1.05381 0.47663 0.44349 0.36166 1.15915 0.83118 0.80623 0.82366 0.94403 1.09066 1.10053 0.17502 0.38973 0.40030 1.15918 0.83113 0.80869 0.84091 0.94474 1.21582 0.96744 0.16119 0.54562 0.21960 1.17426 0.81433 0.73347 0.59553 0.77496 0.97199 0.90790 0.00551 0.22359 0.10169 1.17426 0.81433 0.73274 0.60148 0.77643 0.94449 0.93525 0.00737 0.16330 0.15850 1.17422 0.81432 0.72715 0.66756 0.90047 0.92706 0.89875 0.17231 0.21587 0.17467 1.17421 0.81432 0.72710 0.67017 0.89926 0.92709 0.90087 0.17181 0.21525 0.17560 1.17427 0.81435 0.74759 0.65801 0.97315 0.86985 0.82660 0.18061 0.15762 0.12644 0.49358 0.18277 0.49832 0.19479 0.51902 0.23765 0.51813 0.24413 0.52215 0.26759 0.51458 0.22006 0.51280 0.26219 0.51520 0.27829 0.51296 0.26364 0.51159 0.24831 0.51575 0.28606 0.51298 0.26472 0.51647 0.24813 0.52058 0.27105 0.51566 0.23588</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1885 -1.7205 5.2966</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5723</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.8144 -67.5167 -78.5300</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6856 1.0500 1.2409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4727 0.7703 -10.2430 -2.6856 1.0500 1.2409</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.2603 -12.7845 16.8430 -6.5701 3.6802 -5.8503 2.1108 -5.1588 9.4000 -3.0385</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1926.1291 -461.8259 -387.5772 0.3799 0.1931 0.2606 6.3282 6.2642 12.0038 -421.1729 -400.3339 -154.5148 -2.3034 -4.9758 -3.5735</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.166861"
                                 y3="-0.050875"
                                 z3="-0.6665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.459162"
                                 y3="-1.661749"
                                 z3="-0.985746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.601531"
                                 y3="0.605732"
                                 z3="-2.049894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.116493"
                                 y3="0.585266"
                                 z3="0.328864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.449963"
                                 y3="-0.071976"
                                 z3="0.488176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.541005"
                                 y3="0.520905"
                                 z3="-0.082437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.871016"
                                 y3="0.066281"
                                 z3="0.107677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.459851"
                                 y3="0.56075"
                                 z3="1.151736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.573432"
                                 y3="1.176885"
                                 z3="0.91244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.613721"
                                 y3="-2.595653"
                                 z3="0.14233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.859349"
                                 y3="1.423154"
                                 z3="0.861804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.232464"
                                 y3="-0.305309"
                                 z3="1.458949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.799687"
                                 y3="1.348472"
                                 z3="-0.775387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.683485"
                                 y3="-0.421989"
                                 z3="-0.639447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.404338"
                                 y3="-0.896801"
                                 z3="0.242281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.891294"
                                 y3="0.307851"
                                 z3="-0.970526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.241113"
                                 y3="-0.283791"
                                 z3="1.828616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.326152"
                                 y3="1.500533"
                                 z3="1.720172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.520096"
                                 y3="0.50218"
                                 z3="0.844806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.092135"
                                 y3="2.1527"
                                 z3="0.727032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.537723"
                                 y3="0.971622"
                                 z3="1.999346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.636961"
                                 y3="1.248989"
                                 z3="0.618474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.289684"
                                 y3="-2.189593"
                                 z3="0.920189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.367433"
                                 y3="-2.840079"
                                 z3="0.594257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.050554"
                                 y3="-3.506106"
                                 z3="-0.296712">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 15 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">151.03946099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H15N2O2P/c1-4-6-10(8,9-3)7-5-2/h6-7H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s2;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.757481 0.000000 1.591807 2.720101 0.000000 1.744255 2.685025 2.934368 0.000000 1.726289 2.888699 2.760602 2.654062 0.000000 2.828534 3.148653 3.708586 1.484097 4.074915 0.000000 2.815231 3.907908 3.177527 4.027220 1.477595 5.434409 0.000000 4.102817 4.302611 5.171777 2.483756 4.994690 1.539171 6.435405 0.000000 3.950338 5.284199 4.234835 4.762980 2.499755 6.229481 1.540933 7.064274 0.000000 2.781980 1.472624 4.065901 3.225806 3.278314 3.671223 4.385257 4.368322 5.688353 0.000000 2.358301 3.618041 3.358621 1.025770 2.776317 2.129229 4.040475 2.755071 4.439905 4.090084 0.000000 2.391188 3.267730 3.679680 2.754600 1.021836 4.159035 2.156123 4.781450 2.824129 3.222973 2.778462 0.000000 3.281834 3.818866 3.707333 2.152903 4.655512 1.109938 5.880534 2.184061 6.595062 4.601823 2.539859 4.897498 0.000000 2.874532 2.569930 3.719799 2.099441 4.298772 1.104359 5.625752 2.185601 6.641819 3.101599 2.997629 4.444270 1.779470 0.000000 3.467381 4.125509 3.920128 4.758355 2.135505 6.120657 1.109089 7.075921 2.185835 4.363586 4.893366 2.558745 6.675839 6.169642 0.000000 2.764715 3.886529 2.548878 4.222290 2.085549 5.508535 1.105119 6.701119 2.183138 4.685500 4.320724 3.005001 5.788629 5.632090 1.784742 0.000000 4.230147 4.190304 5.531726 2.741993 4.883424 2.188563 6.359426 1.104202 7.029294 3.884772 3.085642 4.488876 3.104830 2.534044 6.859611 6.766952 0.000000 4.506020 5.053875 5.517314 2.766956 5.177053 2.196708 6.562173 1.106430 6.954240 5.160001 2.613026 4.910223 2.555015 3.110774 7.295949 6.878879 1.789638 0.000000 4.955550 4.952241 5.883967 3.443488 6.008198 2.185619 7.440558 1.105330 8.121884 5.034859 3.774858 5.841332 2.510188 2.535790 8.069500 7.632947 1.794834 1.785630 0.000000 3.918532 5.485921 4.038258 4.508651 2.775421 5.920326 2.187611 6.755975 1.103739 6.051619 4.020525 3.167946 6.133319 6.469472 3.103532 2.515056 6.874590 6.527331 7.790002 0.000000 4.417572 5.640966 5.015121 4.959991 2.780553 6.441110 2.200581 7.060687 1.106695 5.780003 4.564222 2.690130 6.928486 6.899914 2.568282 3.111046 6.896218 6.889882 8.153636 1.792283 0.000000 4.829347 6.084109 4.880436 5.798848 3.452373 7.248764 2.185926 8.143489 1.105761 6.525154 5.504449 3.835732 7.566801 7.613374 2.503057 2.541262 8.116520 8.042897 9.190247 1.793033 1.786635 0.000000 3.035330 2.144989 4.495768 2.842447 3.489499 3.149264 4.802142 3.511072 5.914654 1.107644 3.638756 3.194060 4.203926 2.738534 4.915762 5.224233 2.874960 4.290013 4.205577 6.171965 5.870411 6.858571 0.000000 3.067474 2.137318 4.349707 3.742387 2.974141 4.495903 3.866731 5.150197 5.149336 1.107540 4.444292 2.814432 5.426835 4.083784 3.622569 4.327572 4.591280 5.809576 5.926332 5.689417 5.153064 5.911846 1.809807 0.000000 3.682047 2.055764 4.765527 4.139447 4.319940 4.299323 5.320168 4.943888 6.691315 1.101139 5.067182 4.305766 5.182232 3.506524 5.190862 5.526161 4.438343 5.857697 5.422835 7.087454 6.809862 7.469693 1.808657 1.802250 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5043933 0.6345113 0.5794581</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= 135 135 136 136 136 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4465 NPrTT= 21575 LenC2= 4228 LenP2D= 13790.</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= 138 RedAO= T EigKep= 4.60D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25.</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">-799.543324329834</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.418690022478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124634307356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.812783108877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394093086400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.932212144513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119429035635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.006239431666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074027287153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.008692983217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002453551551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009384362918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000691379701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009459473895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075110977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009461269180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001795284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393250874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068018306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393009633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000241241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393481951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393515014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393520109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393520306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393520320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.009393520335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-800.009393520</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">7.979225654624e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.323420596454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.005432240994e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=47418564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77388 IEndB=       77388 NGot=   939524096 MDV=   893448273</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448273 LenY=   893428788</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=   9591 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">-7.41809932e-02 -6.76912952e-01 2.08385274e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000795434 0.017401705 0.009724353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011821695 -0.043994888 -0.029045454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009704362 0.035681334 -0.074004850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016825152 0.008837582 0.038293152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015600037 0.003556627 0.035859880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012550924 -0.006224050 -0.006307541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012945323 0.005964985 -0.009242326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398225 -0.001173266 0.002889776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002400500 0.002257010 0.001946984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002345553 -0.016298086 0.010946058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007091642 0.001793258 0.007515288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005067498 0.004169696 0.009700527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320927 0.004833223 -0.008788458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107116 -0.004800255 -0.004679924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004775854 -0.010852118 -0.003838970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003474950 0.001417708 -0.005804258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001234590 -0.004036578 0.004271178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527873 0.006319751 0.004265125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006237500 0.000458067 -0.002708093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702100 0.005238525 0.000451577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811357 -0.002549969 0.007657501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006231428 -0.001908290 -0.002028645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005926269 0.001080782 0.009160738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009003806 -0.002992414 0.007547085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000502783 -0.004180340 -0.003780700</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074004850</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014454765</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">-800.043508094917</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043518425935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010331019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043517933148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000492787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043518513051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000579903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043518524351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043518528445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043518528551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043518528570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043518528564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-800.043518529</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">7.967059567957e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.277630133817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.835077445346e+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=47418564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77388 IEndB=       77388 NGot=   939524096 MDV=   893448273</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448273 LenY=   893428788</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=   9591 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="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-76.485056 -18.772555 -18.718711 -14.009666 -14.008799 -9.945605 -9.935230 -9.932585 -9.895607 -9.889682 -6.454705 -4.671384 -4.670653 -4.670291 -0.935099 -0.869944 -0.825193 -0.813493 -0.687752 -0.667438 -0.630122 -0.577600 -0.557447 -0.536986 -0.480158 -0.446161 -0.436138 -0.422345 -0.401160 -0.393323 -0.391884 -0.389613 -0.361049 -0.340816 -0.337112 -0.331932 -0.327459 -0.312679 -0.308795 -0.285474 -0.246060 -0.229090 -0.225095 -0.210038 -0.202653 -0.018101 0.037483 0.048533 0.065905 0.071740 0.082526 0.091519 0.102017 0.104083 0.113522 0.122510 0.135689 0.155101 0.157855 0.160603 0.169355 0.171647 0.173244 0.173666 0.185163 0.193006 0.194390 0.204271 0.210716 0.239522 0.245519 0.266216 0.272124 0.276956 0.281404 0.290443 0.295199 0.311420 0.317300 0.351725 0.375243 0.380326 0.415384 0.431596 0.470168 0.474208 0.510384 0.548388 0.574928 0.598542 0.633265 0.671614 0.682676 0.724520 0.759419 0.767401 0.813942 0.823403 0.849218 0.879105 0.895584 0.908578 0.917127 0.942622 0.960477 0.967472 0.979510 1.001500 1.043709 1.054441 1.064759 1.072740 1.074049 1.085888 1.108279 1.127709 1.143182 1.162194 1.196880 1.240438 1.338356 1.385766 1.584186 1.659539 4.644876 4.709767 4.771526 6.241743 22.495360 22.515113 22.521822 22.620704 22.623842 31.435364 31.478350 41.495318 41.532591 166.602662</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">106.133571 29.118135 29.118957 22.047881 22.047892 15.959195 15.960272 15.960496 15.957241 15.957382 15.608689 14.675851 14.671704 14.676900 2.472488 2.532387 2.217071 1.880733 1.529814 1.514556 1.687922 1.559720 1.416407 1.780449 1.464587 1.624322 1.210778 1.320680 1.163332 1.064853 1.220367 1.194092 1.282376 1.421645 1.339594 1.320547 1.634552 1.342729 1.228984 2.003941 2.063035 2.068138 2.011433 1.859436 2.027844 3.014467 2.140812 2.220919 1.894417 1.489692 1.390937 1.603725 1.090047 1.336856 1.212999 1.335178 1.268405 1.183114 1.002946 1.219281 1.213879 1.220879 0.996313 1.271120 1.257401 1.230587 1.360817 1.263787 1.534487 1.131844 1.298965 1.435207 1.366868 1.407758 1.337564 1.266098 1.385000 2.239079 1.444565 2.197725 2.616288 2.019162 2.640130 2.684426 2.346629 2.455241 2.536069 2.411182 2.316525 2.467594 2.338897 2.275322 2.190714 2.671834 2.581879 2.509068 2.689983 2.745738 2.892588 2.946419 3.016611 3.089323 2.923872 2.994619 2.879513 2.846347 2.864048 2.809064 2.542756 2.592264 2.565285 2.610035 2.572864 2.664977 2.674493 2.679588 2.646813 2.719534 3.055521 2.819199 3.164654 3.429989 4.996808 5.055126 11.468594 11.499121 11.514401 25.464751 57.400372 57.406674 57.400049 57.379732 57.379685 80.074329 80.075355 105.848651 105.847500 431.422451</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.967059567957D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1369.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 03:50:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">P O O N N C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.390447 -0.476844 -0.605883 -0.720485 -0.694310 -0.303219 -0.308132 -0.672370 -0.675684 -0.528496 0.323652 0.306890 0.243335 0.237747 0.210261 0.265362 0.225007 0.206512 0.223398 0.240102 0.198189 0.222298 0.235395 0.208375 0.248455</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="40">-9.94561 -9.93523 -9.93258 -9.89561 -9.88968 -6.45471 -4.67138 -4.67065 -4.67029 -0.93510 -0.86994 -0.82519 -0.81349 -0.68775 -0.66744 -0.63012 -0.57760 -0.55745 -0.53699 -0.48016 -0.44616 -0.43614 -0.42235 -0.40116 -0.39332 -0.39188 -0.38961 -0.36105 -0.34082 -0.33711 -0.33193 -0.32746 -0.31268 -0.30879 -0.28547 -0.24606 -0.22909 -0.22510 -0.21004 -0.20265</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.01810 0.03748 0.04853 0.06590 0.07174 0.08253 0.09152 0.10202 0.10408 0.11352 0.12251 0.13569 0.15510 0.15786 0.16060 0.16936 0.17165 0.17324 0.17367 0.18516 0.19301 0.19439 0.20427 0.21072 0.23952 0.24552 0.26622 0.27212 0.27696 0.28140 0.29044 0.29520 0.31142 0.31730 0.35172 0.37524 0.38033 0.41538 0.43160 0.47017 0.47421 0.51038 0.54839 0.57493 0.59854 0.63326 0.67161 0.68268 0.72452 0.75942 0.76740 0.81394 0.82340 0.84922 0.87910 0.89558 0.90858 0.91713 0.94262 0.96048 0.96747 0.97951 1.00150 1.04371 1.05444 1.06476 1.07274 1.07405 1.08589 1.10828 1.12771 1.14318 1.16219 1.19688 1.24044 1.33836 1.38577 1.58419 1.65954 4.64488 4.70977 4.77153 6.24174 22.49536 22.51511 22.52182 22.62070 22.62384 31.43536 31.47835 41.49532 41.53259 166.60266</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">0.74220 1.22740 0.95315 1.02857 1.01565 0.23500 1.82948 1.82922 1.83163 0.16589 0.16583 0.16468 0.55540 0.54785 0.58691 0.27359 0.31285 0.13179 1.13247 0.85934 0.94100 0.95205 1.27765 1.00499 1.10687 0.50906 0.30749 0.39396 1.13272 0.85905 0.96623 1.00109 1.16998 1.14503 1.00101 0.48327 0.47184 0.37645 1.15929 0.83117 0.81000 0.83210 0.92102 1.08116 1.07019 0.20075 0.40206 0.43187 1.15918 0.83133 0.80010 0.81283 0.93342 1.21371 0.95493 0.20713 0.57004 0.27690 1.17434 0.81437 0.73300 0.61060 0.75076 0.96479 0.90605 0.01467 0.21095 0.10671 1.17434 0.81438 0.73329 0.60688 0.75446 0.91915 0.94687 0.02855 0.13622 0.16933 1.17426 0.81436 0.72655 0.67568 0.90157 0.92123 0.88085 0.18784 0.21970 0.15499 1.17427 0.81438 0.72808 0.66998 0.91126 0.89221 0.89910 0.20344 0.17095 0.18262 1.17437 0.81436 0.74758 0.66867 0.95945 0.84536 0.82102 0.19770 0.14521 0.12731 0.49131 0.19049 0.49065 0.18502 0.51452 0.25609 0.51261 0.24511 0.51557 0.27375 0.50864 0.23436 0.50953 0.26999 0.51053 0.28234 0.50873 0.27130 0.50910 0.26049 0.51082 0.28944 0.50883 0.27380 0.51181 0.26477 0.51206 0.27014 0.51179 0.24453</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">P O O N N C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.402939 -0.484880 -0.606676 -0.739604 -0.759577 -0.286228 -0.283462 -0.657044 -0.646296 -0.501044 0.318197 0.324329 0.229387 0.242284 0.210680 0.257001 0.220479 0.207128 0.219969 0.230411 0.199744 0.217363 0.223414 0.217802 0.243684</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">-2.75925136e-01 -2.54464298e-01 2.26816462e+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">-0.7013 -0.6468 5.7651</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8435</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.5782 -66.0664 -80.2515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5954 2.6531 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3871 2.8990 -11.2861 -1.5954 2.6531 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.4415 4.4978 38.6491 -10.5790 7.5595 2.7170 -5.5656 3.3891 13.3730 0.7672</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1831.9287 -555.0559 -486.5168 -67.2039 19.9879 -56.7731 -38.5641 38.0533 -32.9740 -422.9179 -403.6298 -187.5167 -15.7261 3.7419 -31.4543</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">-800.0435185</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.106E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.332E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2356394,2.1553235,-8.3909629,-1.1861458,1.972529,-0.003866</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H15N2O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2759251 -0.2544643 2.2681646</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.16686133"
                        y3="-0.05087457"
                        z3="-0.66650007">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000052551 -0.000113541 -0.000059521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000024314 0.000086010 0.000064063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026070 -0.000002284 -0.000022843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026778 -0.000010687 0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000042025 0.000026220 0.000043171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012389 0.000006146 0.000007862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011394 -0.000009180 -0.000001642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003299 0.000005096 -0.000001405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000531 -0.000004502 -0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029275 -0.000003913 -0.000015313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010636 0.000003836 -0.000003350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002986 0.000006771 -0.000003682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004764 -0.000002468 -0.000005892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000750 -0.000004240 0.000006627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009905 -0.000007414 -0.000009332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006085 -0.000002614 -0.000002340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000567 0.000007817 0.000004209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002350 0.000007419 -0.000001725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000964 0.000005831 0.000001821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001186 0.000001471 -0.000010030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002523 0.000003968 -0.000008210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001779 -0.000003234 -0.000009431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007481 0.000003123 0.000005509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002608 0.000003554 0.000010777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000797 -0.000003185 0.000012914</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.45916173"
                        y3="-1.66174887"
                        z3="-0.9857457"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.60153109"
                        y3="0.60573229"
                        z3="-2.04989364"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.11649335"
                        y3="0.58526643"
                        z3="0.32886376"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.44996304"
                        y3="-0.07197615"
                        z3="0.48817635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.54100508"
                        y3="0.52090514"
                        z3="-0.08243735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.87101587"
                        y3="0.06628068"
                        z3="0.10767651"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45985122"
                        y3="0.5607497"
                        z3="1.15173567"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.57343231"
                        y3="1.17688459"
                        z3="0.91243959"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.61372067"
                        y3="-2.59565293"
                        z3="0.14233041"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.85934866"
                        y3="1.4231543"
                        z3="0.86180424"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.23246437"
                        y3="-0.30530933"
                        z3="1.45894865"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.79968686"
                        y3="1.34847224"
                        z3="-0.77538664"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.68348516"
                        y3="-0.42198876"
                        z3="-0.63944682"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.40433832"
                        y3="-0.89680094"
                        z3="0.24228134"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.89129353"
                        y3="0.30785138"
                        z3="-0.97052628"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.24111255"
                        y3="-0.28379053"
                        z3="1.8286159"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32615246"
                        y3="1.50053341"
                        z3="1.72017158"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.52009561"
                        y3="0.50217956"
                        z3="0.84480595"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0921345"
                        y3="2.15270001"
                        z3="0.7270322"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.53772292"
                        y3="0.97162162"
                        z3="1.99934641"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.63696071"
                        y3="1.24898895"
                        z3="0.61847351"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.28968434"
                        y3="-2.18959326"
                        z3="0.92018929"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.36743346"
                        y3="-2.8400787"
                        z3="0.59425706"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05055377"
                        y3="-3.50610626"
                        z3="-0.29671191"/>
               </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 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">151.03946099999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H15N2O2P/c1-4-6-10(8,9-3)7-5-2/h6-7H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s2;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-KIMIK2152</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H15N2O2P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.16686"
                        y3="-0.05088"
                        z3="-0.6665"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.45916"
                        y3="-1.66175"
                        z3="-0.98575"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.60153"
                        y3="0.60573"
                        z3="-2.04989"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.11649"
                        y3="0.58527"
                        z3="0.32886"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.44996"
                        y3="-0.07198"
                        z3="0.48818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.54101"
                        y3="0.52091"
                        z3="-0.08244"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.87102"
                        y3="0.06628"
                        z3="0.10768"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45985"
                        y3="0.56075"
                        z3="1.15174"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.57343"
                        y3="1.17688"
                        z3="0.91244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.61372"
                        y3="-2.59565"
                        z3="0.14233"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.85935"
                        y3="1.42315"
                        z3="0.8618"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.23246"
                        y3="-0.30531"
                        z3="1.45895"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.79969"
                        y3="1.34847"
                        z3="-0.77539"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.68349"
                        y3="-0.42199"
                        z3="-0.63945"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.40434"
                        y3="-0.8968"
                        z3="0.24228"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.89129"
                        y3="0.30785"
                        z3="-0.97053"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.24111"
                        y3="-0.28379"
                        z3="1.82862"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.32615"
                        y3="1.50053"
                        z3="1.72017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.5201"
                        y3="0.50218"
                        z3="0.84481"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.09213"
                        y3="2.1527"
                        z3="0.72703"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.53772"
                        y3="0.97162"
                        z3="1.99935"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.63696"
                        y3="1.24899"
                        z3="0.61847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.28968"
                        y3="-2.18959"
                        z3="0.92019"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.36743"
                        y3="-2.84008"
                        z3="0.59426"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05055"
                        y3="-3.50611"
                        z3="-0.29671"/>
               </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 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <formula concise="C 5 H 15 N 2 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">151.03946099999996</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/C5H15N2O2P/c1-4-6-10(8,9-3)7-5-2/h6-7H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s2;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-13236.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=000158287-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000158287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">31 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000361 0.000070 0.109432 0.031486</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.336241e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">697.3729138408</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.166861"
                                 y3="-0.050875"
                                 z3="-0.6665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.459162"
                                 y3="-1.661749"
                                 z3="-0.985746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.601531"
                                 y3="0.605732"
                                 z3="-2.049894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.116493"
                                 y3="0.585266"
                                 z3="0.328864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.449963"
                                 y3="-0.071976"
                                 z3="0.488176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.541005"
                                 y3="0.520905"
                                 z3="-0.082437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.871016"
                                 y3="0.066281"
                                 z3="0.107677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.459851"
                                 y3="0.56075"
                                 z3="1.151736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.573432"
                                 y3="1.176885"
                                 z3="0.91244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.613721"
                                 y3="-2.595653"
                                 z3="0.14233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.859349"
                                 y3="1.423154"
                                 z3="0.861804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.232464"
                                 y3="-0.305309"
                                 z3="1.458949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.799687"
                                 y3="1.348472"
                                 z3="-0.775387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.683485"
                                 y3="-0.421989"
                                 z3="-0.639447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.404338"
                                 y3="-0.896801"
                                 z3="0.242281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.891294"
                                 y3="0.307851"
                                 z3="-0.970526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.241113"
                                 y3="-0.283791"
                                 z3="1.828616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.326152"
                                 y3="1.500533"
                                 z3="1.720172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.520096"
                                 y3="0.50218"
                                 z3="0.844806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.092135"
                                 y3="2.1527"
                                 z3="0.727032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.537723"
                                 y3="0.971622"
                                 z3="1.999346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.636961"
                                 y3="1.248989"
                                 z3="0.618474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.289684"
                                 y3="-2.189593"
                                 z3="0.920189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.367433"
                                 y3="-2.840079"
                                 z3="0.594257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.050554"
                                 y3="-3.506106"
                                 z3="-0.296712">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 15 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">151.03946099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H15N2O2P/c1-4-6-10(8,9-3)7-5-2/h6-7H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s2;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.757481 0.000000 1.591807 2.720101 0.000000 1.744254 2.685025 2.934368 0.000000 1.726289 2.888699 2.760602 2.654062 0.000000 2.828533 3.148653 3.708587 1.484097 4.074915 0.000000 2.815232 3.907908 3.177528 4.027220 1.477595 5.434409 0.000000 4.102817 4.302611 5.171777 2.483756 4.994690 1.539171 6.435405 0.000000 3.950338 5.284200 4.234836 4.762979 2.499755 6.229481 1.540932 7.064273 0.000000 2.781979 1.472624 4.065901 3.225805 3.278315 3.671223 4.385258 4.368322 5.688353 0.000000 2.358301 3.618041 3.358621 1.025770 2.776317 2.129228 4.040475 2.755070 4.439905 4.090084 0.000000 2.391188 3.267730 3.679681 2.754599 1.021837 4.159035 2.156123 4.781449 2.824129 3.222974 2.778461 0.000000 3.281834 3.818866 3.707333 2.152904 4.655512 1.109938 5.880535 2.184062 6.595062 4.601823 2.539859 4.897498 0.000000 2.874531 2.569930 3.719799 2.099441 4.298771 1.104359 5.625752 2.185602 6.641819 3.101599 2.997629 4.444270 1.779470 0.000000 3.467381 4.125509 3.920127 4.758354 2.135505 6.120656 1.109089 7.075921 2.185836 4.363586 4.893366 2.558746 6.675839 6.169642 0.000000 2.764715 3.886529 2.548879 4.222290 2.085549 5.508536 1.105119 6.701119 2.183138 4.685500 4.320724 3.005001 5.788630 5.632090 1.784741 0.000000 4.230147 4.190305 5.531727 2.741993 4.883425 2.188564 6.359426 1.104202 7.029294 3.884772 3.085642 4.488876 3.104830 2.534045 6.859611 6.766953 0.000000 4.506019 5.053875 5.517315 2.766956 5.177053 2.196708 6.562173 1.106430 6.954239 5.160001 2.613025 4.910222 2.555015 3.110774 7.295949 6.878879 1.789638 0.000000 4.955551 4.952241 5.883968 3.443488 6.008198 2.185619 7.440558 1.105331 8.121884 5.034859 3.774858 5.841332 2.510188 2.535791 8.069501 7.632948 1.794834 1.785631 0.000000 3.918533 5.485922 4.038259 4.508651 2.775421 5.920326 2.187610 6.755975 1.103738 6.051620 4.020526 3.167947 6.133320 6.469473 3.103532 2.515056 6.874591 6.527332 7.790003 0.000000 4.417572 5.640967 5.015121 4.959991 2.780553 6.441110 2.200580 7.060687 1.106694 5.780004 4.564222 2.690130 6.928486 6.899914 2.568282 3.111045 6.896218 6.889881 8.153636 1.792283 0.000000 4.829348 6.084109 4.880437 5.798848 3.452373 7.248764 2.185926 8.143489 1.105762 6.525155 5.504450 3.835732 7.566801 7.613374 2.503057 2.541262 8.116521 8.042896 9.190247 1.793033 1.786635 0.000000 3.035329 2.144988 4.495768 2.842447 3.489499 3.149264 4.802142 3.511072 5.914654 1.107644 3.638755 3.194060 4.203926 2.738534 4.915762 5.224233 2.874960 4.290012 4.205578 6.171965 5.870410 6.858571 0.000000 3.067474 2.137318 4.349707 3.742387 2.974142 4.495903 3.866732 5.150196 5.149337 1.107540 4.444292 2.814432 5.426835 4.083783 3.622569 4.327572 4.591280 5.809575 5.926332 5.689418 5.153065 5.911847 1.809807 0.000000 3.682046 2.055764 4.765527 4.139447 4.319940 4.299323 5.320168 4.943888 6.691315 1.101138 5.067181 4.305766 5.182232 3.506524 5.190862 5.526161 4.438342 5.857696 5.422835 7.087454 6.809862 7.469693 1.808656 1.802250 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H15N2O2P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.134088"
                                 y3="0.19499"
                                 z3="0.564785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.647573"
                                 y3="1.74765"
                                 z3="0.305961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.661554"
                                 y3="0.138677"
                                 z3="2.065604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.096824"
                                 y3="-0.87499"
                                 z3="-0.053618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.384828"
                                 y3="-0.100344"
                                 z3="-0.587821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.511878"
                                 y3="-0.788505"
                                 z3="0.385343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.819906"
                                 y3="0.037903"
                                 z3="-0.264211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.446326"
                                 y3="-1.363507"
                                 z3="-0.694115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.616418"
                                 y3="-1.225342"
                                 z3="-0.644019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.919833"
                                 y3="2.179622"
                                 z3="-1.075305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.765704"
                                 y3="-1.824559"
                                 z3="-0.255812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.125093"
                                 y3="-0.263415"
                                 z3="-1.56255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.670236"
                                 y3="-1.31975"
                                 z3="1.346938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.739268"
                                 y3="0.277171"
                                 z3="0.564893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.248669"
                                 y3="0.925499"
                                 z3="-0.772555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.886503"
                                 y3="0.215797"
                                 z3="0.824461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.329114"
                                 y3="-0.81413"
                                 z3="-1.644751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.228218"
                                 y3="-2.431313"
                                 z3="-0.884919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.500612"
                                 y3="-1.288977"
                                 z3="-0.370567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.241722"
                                 y3="-2.101309"
                                 z3="-0.086773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.538031"
                                 y3="-1.441391"
                                 z3="-1.726586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.687406"
                                 y3="-1.089465"
                                 z3="-0.404789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.565965"
                                 y3="1.456448"
                                 z3="-1.610477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.021764"
                                 y3="2.324572"
                                 z3="-1.640133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.438991"
                                 y3="3.145679"
                                 z3="-0.976746">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 15 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">151.03946099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H15N2O2P/c1-4-6-10(8,9-3)7-5-2/h6-7H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s2;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5043931 0.6345113 0.5794581</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= 4465 NPrTT= 21575 LenC2= 4228 LenP2D= 13790.</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= 138 RedAO= T EigKep= 4.60D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25.</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">-799.584353934703</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.299311593812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.285042340891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.731749276087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.432437682276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.964625003184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232875727097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.032269113463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067644110279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.040922879101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008653765638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043135245399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002212366298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043416354781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281109382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043420771488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004416707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043422401940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001630452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043513263453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090861514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043512795744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000467710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043513554445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000758701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043513601710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043513611187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043513611624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043513611667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.043513611666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-800.043513612</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.967058835856e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.277629838534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.835075274956e+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=47419624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       78448 IEndB=       78448 NGot=  2818572288 MDV=  2772495405</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2772495405 LenY=  2772475920</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=   9591 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 2818571896 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=47348554.</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= 9591 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.37D-15 1.28D-09 XBig12= 1.08D+02 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.37D-15 1.28D-09 XBig12= 2.29D+01 7.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.37D-15 1.28D-09 XBig12= 6.53D-02 4.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.37D-15 1.28D-09 XBig12= 1.54D-05 3.94D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.37D-15 1.28D-09 XBig12= 5.60D-10 2.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.37D-15 1.28D-09 XBig12= 2.92D-14 2.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 340 with 78 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 98.96 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">118.161 -1.440 90.194 2.199 -1.250 88.526</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">162.992 -5.670 141.828 10.210 1.576 168.003</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">PT614.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 03:51:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-76.48506 -18.77255 -18.71870 -14.00968 -14.00880 -9.94561 -9.93523 -9.93259 -9.89561 -9.88969 -6.45471 -4.67139 -4.67066 -4.67029 -0.93510 -0.86994 -0.82520 -0.81350 -0.68776 -0.66744 -0.63012 -0.57760 -0.55745 -0.53699 -0.48016 -0.44616 -0.43614 -0.42235 -0.40116 -0.39333 -0.39189 -0.38961 -0.36105 -0.34082 -0.33711 -0.33193 -0.32746 -0.31268 -0.30880 -0.28547 -0.24606 -0.22909 -0.22510 -0.21004 -0.20265</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.01810 0.03748 0.04851 0.06591 0.07173 0.08252 0.09151 0.10194 0.10407 0.11352 0.12251 0.13569 0.15508 0.15784 0.16059 0.16935 0.17165 0.17323 0.17366 0.18516 0.19300 0.19438 0.20424 0.21071 0.23948 0.24547 0.26621 0.27212 0.27692 0.28137 0.29043 0.29516 0.31141 0.31726 0.35170 0.37523 0.38031 0.41535 0.43154 0.47014 0.47420 0.51044 0.54835 0.57498 0.59858 0.63327 0.67162 0.68269 0.72452 0.75942 0.76737 0.81393 0.82339 0.84920 0.87911 0.89558 0.90857 0.91714 0.94262 0.96048 0.96748 0.97955 1.00150 1.04371 1.05445 1.06476 1.07273 1.07405 1.08588 1.10828 1.12771 1.14319 1.16219 1.19686 1.24042 1.33837 1.38576 1.58421 1.65957 4.64487 4.70977 4.77151 6.24173 22.49536 22.51511 22.52182 22.62070 22.62384 31.43536 31.47834 41.49532 41.53260 166.60266</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">P O O N N C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">1.403285 -0.484946 -0.606700 -0.739599 -0.759533 -0.286323 -0.283798 -0.657074 -0.646222 -0.501244 0.318169 0.324337 0.229397 0.242303 0.210747 0.257078 0.220487 0.207143 0.219979 0.230406 0.199738 0.217356 0.223429 0.217855 0.243730</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">P O O N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">1.403285 -0.484946 -0.606700 -0.421430 -0.435196 0.185377 0.184026 -0.009465 0.001278 0.183771</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">-3.45860759e-01 -6.29472956e-01 -2.18407402e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18161086e+02 -1.43971055e+00 9.01939402e+01 2.19886041e+00 -1.25041008e+00 8.85258335e+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">-8.0261 -0.0017 -0.0015 -0.0014 5.0952 11.7856 44.6374 48.6975 64.6415</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">44.3657 48.6287 64.6022 69.9042 87.0230 108.8653 149.2327 161.2718 194.1883 238.4239 249.9820 267.6197 293.1929 315.1583 345.8981 387.9420 412.5405 467.6142 492.5301 563.0049 601.2936 745.4198 769.6457 811.3710 817.6248 928.7906 935.7530 973.2782 1039.2892 1074.2243 1085.0250 1110.5077 1116.4993 1119.3058 1125.3900 1130.7860 1139.4795 1263.5386 1272.5901 1343.9034 1349.1544 1386.2287 1389.0257 1396.6032 1401.4353 1422.4590 1457.0767 1470.0419 1470.3716 1471.8527 1474.6098 1478.5204 1485.6665 1497.3763 2956.2441 2964.4082 2970.5398 2978.7583 2979.9989 3045.3706 3049.1215 3051.8086 3074.9099 3078.9978 3090.7346 3094.5964 3108.4966 3508.0461 3554.1619</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">3.0895 2.4847 2.6512 2.7289 1.6271 1.3618 2.5271 3.4984 2.6284 1.5411 1.3868 2.5626 3.7622 3.6560 3.8507 2.9518 1.9551 2.0428 6.1622 1.3450 6.7432 2.5801 1.7883 1.3323 1.4077 2.1527 2.3426 10.5139 5.2090 2.6935 2.7013 1.2583 2.6598 1.4673 1.3411 1.7920 2.6897 1.1617 1.1701 1.2296 1.2404 1.2519 1.2450 1.2549 1.2510 1.1252 1.0529 1.0456 1.0461 1.0503 1.0411 1.0466 1.0776 1.0782 1.0312 1.0682 1.0652 1.0372 1.0362 1.1038 1.0966 1.0947 1.0986 1.0984 1.1009 1.1009 1.1002 1.0750 1.0760</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0036 0.0035 0.0065 0.0079 0.0073 0.0095 0.0332 0.0536 0.0584 0.0516 0.0511 0.1081 0.1905 0.2139 0.2715 0.2617 0.1960 0.2632 0.8807 0.2512 1.4365 0.8447 0.6241 0.5167 0.5545 1.0941 1.2086 5.8679 3.3149 1.8313 1.8737 0.9143 1.9535 1.0831 1.0007 1.3501 2.0576 1.0928 1.1164 1.3085 1.3302 1.4174 1.4153 1.4421 1.4476 1.3414 1.3171 1.3313 1.3325 1.3406 1.3338 1.3480 1.4014 1.4243 5.3098 5.5308 5.5382 5.4225 5.4214 6.0312 6.0069 6.0068 6.1202 6.1353 6.1963 6.2117 6.2637 7.7949 8.0085</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.2433 1.3069 1.3484 0.4485 3.6771 1.9699 1.5159 2.0222 15.6102 0.3568 5.8853 2.9573 15.8726 2.1809 13.4605 0.3005 29.1553 78.9348 39.2427 122.6232 85.0266 84.2314 110.0512 8.4576 21.6733 6.9310 57.6086 127.0848 82.8210 20.8197 36.9874 0.8484 269.1880 20.7179 11.1573 11.0410 3.6388 34.8051 18.0357 0.4788 0.2953 36.2150 28.6318 40.8226 1.2634 3.4221 6.5107 3.3532 16.6688 15.1383 1.4224 5.7008 11.9341 7.5045 56.5237 62.3070 58.9352 32.6636 28.8489 50.0132 2.6717 0.1833 42.3364 44.6605 47.4891 41.7058 19.7819 10.4506 11.5585</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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