<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE6040</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">no2_nmeimidazole_hydride</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Feb-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(maxstep=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wb97xd/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=toluene,pcm)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(regular,orbitals=20)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">optcyc=300</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scfcyc=300</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.67277"
                        y3="1.61111"
                        z3="1.10116"/>
                  <atom elementType="H"
                        id="a2"
                        x3="2.70446"
                        y3="2.16469"
                        z3="2.02709"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.21004"
                        y3="0.37797"
                        z3="0.75031"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.02198"
                        y3="2.06318"
                        z3="0.01485"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.87215"
                        y3="0.09335"
                        z3="-0.56879"/>
                  <atom elementType="B"
                        id="a6"
                        x3="3.99814"
                        y3="-0.54136"
                        z3="1.60722"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.31087"
                        y3="3.32817"
                        z3="-0.11268"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.69925"
                        y3="3.29681"
                        z3="-1.01267"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.66365"
                        y3="3.47238"
                        z3="0.75144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.01992"
                        y3="4.15298"
                        z3="-0.18657"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.17425"
                        y3="1.10932"
                        z3="-0.96847"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7380"
                        y3="1.2382"
                        z3="-1.94843"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.42065"
                        y3="-0.18658"
                        z3="3.03426"/>
                  <atom elementType="N"
                        id="a14"
                        x3="4.4625"
                        y3="-1.91964"
                        z3="1.15518"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.76167"
                        y3="-2.85371"
                        z3="1.50746"/>
                  <atom elementType="O"
                        id="a16"
                        x3="5.47412"
                        y3="-2.00308"
                        z3="0.48926"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.61272"
                        y3="0.02215"
                        z3="3.21142"/>
                  <atom elementType="O"
                        id="a18"
                        x3="3.55283"
                        y3="-0.10841"
                        z3="3.8916"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.98503"
                        y3="-0.05621"
                        z3="1.17934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C4H6BN4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.87820000000002</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H6BN4O4/c1-7-2-4(6-3-7)5(8(10)11)9(12)13/h2-3,5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.4,6.2,10.1,11.1,12.1,13.1/rA:19nC3HC3NN2B4CHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s6;/rC:2.6728,1.6111,1.1012;2.7045,2.1647,2.0271;3.21,.378,.7503;2.022,2.0632,.0149;2.8721,.0934,-.5688;3.9981,-.5414,1.6072;1.3109,3.3282,-.1127;.6993,3.2968,-1.0127;.6636,3.4724,.7514;2.0199,4.153,-.1866;2.1742,1.1093,-.9685;1.738,1.2382,-1.9484;4.4207,-.1866,3.0343;4.4625,-1.9196,1.1552;3.7617,-2.8537,1.5075;5.4741,-2.0031,.4893;5.6127,.0221,3.2114;3.5528,-.1084,3.8916;4.985,-.0562,1.1793;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/ccc/products/gaussian-16-C.02/system/default/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=no2_nmeimidazole_hydride.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=128</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=30GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=no2_nmeimidazole_hydride.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(maxstep=1) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/28=1,96=20/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3</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=2,7=300,38=5,53=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/6=300,8=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">6/19=2,28=1,96=20/1</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">no2_nmeimidazole_hydride</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 1 3 3 4 4 5 6 6 6 7 7 7 11 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 3 4 5 6 7 11 11 13 14 19 8 9 10 12 17 18 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.0793 1.3901 1.3446 1.3911 1.4834 1.4568 1.3784 1.2958 1.53 1.523 1.18 1.0886 1.0892 1.0902 1.0804 1.2231 1.2224 1.2197 1.214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 2 3 1 1 5 1 1 7 3 3 3 3 13 13 14 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 4 4 5 6 6 7 11 11 11 13 14 19 14 19 19 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">131.3144 122.3361 106.3442 109.0831 127.5383 123.3671 126.7944 106.8711 126.3262 105.2417 122.806 123.4601 88.8575 113.7339 90.6827 90.5416 108.7609 109.6072 110.2079 109.0173 109.3406 109.8811 112.4597 121.3269 126.2131 116.3473 118.2259 125.4103 115.6017 118.6249 125.7735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 14 14 19 19 3 3 13 13 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">5 6 5 6 7 11 7 11 11 11 13 14 19 13 14 19 8 9 10 8 9 10 5 12 5 12 4 12 17 18 17 18 17 18 15 16 15 16 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">179.1862 0.3955 0.0212 -178.7695 1.6498 -179.3524 -179.0924 -0.0946 0.0652 178.917 -4.4237 175.6063 -94.4995 176.9447 -3.0252 86.869 -166.5798 -47.4809 73.5701 14.6107 133.7095 -105.2395 0.1459 179.9541 179.1498 -1.042 -0.1286 -179.9255 -109.8086 68.7927 70.164 -111.2347 -20.728 157.8734 -97.4788 82.4903 82.5488 -97.4821 173.5327 -6.4981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 36 out of a maximum of 114</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="51">0.00034 0.00155 0.00442 0.00717 0.01505 0.01567 0.02210 0.02391 0.03783 0.04870 0.05278 0.05505 0.06036 0.06758 0.06833 0.07484 0.07677 0.14906 0.15898 0.15985 0.16064 0.16111 0.16260 0.18243 0.18867 0.23264 0.24039 0.24925 0.25688 0.26182 0.27163 0.28086 0.30425 0.31640 0.34592 0.34836 0.34911 0.34993 0.35961 0.36337 0.37423 0.38467 0.43033 0.45181 0.48991 0.52391 0.64512 0.88775 0.93960 0.95432 0.98782</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.54846605e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">2.03629 2.59112 2.59624 2.62490 2.99918 2.73351 2.56551 2.47485 3.02803 3.04638 2.27083 2.06044 2.06381 2.06356 2.04380 2.31344 2.31856 2.31684 2.31343 2.29195 2.12300 1.86811 1.89309 2.28177 2.10714 2.21109 1.85509 2.21700 1.85076 1.98884 1.89237 2.01224 1.83029 1.83847 1.89117 1.90196 1.93102 1.92954 1.89759 1.89789 1.90526 1.95773 2.12403 2.20142 2.07791 2.08163 2.12009 2.07062 2.08726 2.12423 -3.12447 0.07037 -0.00053 -3.08887 -0.01678 3.12775 3.14038 0.00173 -0.00092 3.09373 -0.25426 1.77652 -2.38367 2.94610 -1.30631 0.81668 3.11407 -1.08366 1.02915 -0.03106 2.05439 -2.11598 -0.00244 -3.14019 -3.14108 0.00436 0.00210 3.13963 2.64639 -0.58444 0.57977 -2.65106 -1.41422 1.63813 -1.08964 2.00304 1.04113 -2.14937 2.99785 -0.19265</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">0.00001 0.00003 -0.00004 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00010 0.00006 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00019 0.00018 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00014 -0.00001 -0.00008 -0.00005 -0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00003 -0.00000 -0.00021 -0.00000 0.00001 0.00021 0.00016 0.00011 -0.00003 -0.00008 0.00006 -0.00013 -0.00044 -0.00046 -0.00046 -0.00021 -0.00023 -0.00023 0.00081 0.00079 0.00077 0.00086 0.00084 0.00083 0.00012 0.00006 0.00008 0.00001 -0.00011 -0.00005 -0.00008 -0.00005 -0.00005 -0.00001 0.00005 0.00008 -0.00027 -0.00028 -0.00027 -0.00029 -0.00039 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="90">-0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00001 0.00001 -0.00007 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00005 -0.00000 0.00002 -0.00001 0.00001 -0.00007 -0.00002 0.00005 0.00003 0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00024 0.00041 -0.00006 0.00011 -0.00020 -0.00019 0.00007 0.00008 0.00002 -0.00013 -0.00013 -0.00014 -0.00014 0.00006 0.00005 0.00005 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00007 -0.00003 -0.00006 -0.00002 0.00003 -0.00001 -0.00007 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 0.00008 0.00008 0.00001 0.00001 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">0.00000 0.00002 -0.00002 -0.00006 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00026 0.00023 0.00002 0.00002 -0.00003 0.00002 -0.00005 -0.00005 0.00019 0.00003 -0.00006 -0.00007 0.00002 -0.00007 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00010 -0.00010 0.00001 0.00006 -0.00005 -0.00001 0.00004 0.00041 -0.00005 0.00032 -0.00004 -0.00007 0.00004 0.00000 0.00008 -0.00026 -0.00057 -0.00060 -0.00060 -0.00015 -0.00018 -0.00018 0.00082 0.00080 0.00076 0.00086 0.00084 0.00080 0.00005 0.00003 0.00002 -0.00000 -0.00008 -0.00006 -0.00015 -0.00009 -0.00008 -0.00002 0.00001 0.00007 -0.00019 -0.00020 -0.00027 -0.00028 -0.00035 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">2.03629 2.59114 2.59622 2.62483 2.99918 2.73351 2.56551 2.47487 3.02806 3.04642 2.27086 2.06045 2.06380 2.06356 2.04380 2.31341 2.31859 2.31683 2.31346 2.29196 2.12299 1.86810 1.89310 2.28151 2.10737 2.21110 1.85511 2.21697 1.85077 1.98878 1.89232 2.01243 1.83031 1.83841 1.89111 1.90198 1.93095 1.92956 1.89760 1.89791 1.90526 1.95770 2.12404 2.20144 2.07801 2.08153 2.12009 2.07069 2.08720 2.12422 -3.12444 0.07078 -0.00058 -3.08855 -0.01682 3.12768 3.14042 0.00173 -0.00084 3.09347 -0.25483 1.77591 -2.38427 2.94595 -1.30649 0.81651 3.11489 -1.08286 1.02991 -0.03020 2.05524 -2.11518 -0.00239 -3.14016 -3.14106 0.00436 0.00201 3.13957 2.64623 -0.58454 0.57968 -2.65108 -1.41422 1.63820 -1.08984 2.00284 1.04086 -2.14964 2.99750 -0.19301</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">0.000038 0.000009 0.001381 0.000423</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.269882e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 1 3 3 4 4 5 6 6 6 7 7 7 11 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 3 4 5 6 7 11 11 13 14 19 8 9 10 12 17 18 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.0776 1.3712 1.3739 1.389 1.5871 1.4465 1.3576 1.3096 1.6024 1.6121 1.2017 1.0903 1.0921 1.092 1.0815 1.2242 1.2269 1.226 1.2242</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 2 3 1 1 5 1 1 7 3 3 3 3 13 13 14 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 4 4 5 6 6 7 11 11 11 13 14 19 14 19 19 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">131.319 121.6387 107.0348 108.466 130.7358 120.7303 126.686 106.2889 127.0248 106.0406 113.9521 108.4249 115.2929 104.8678 105.3367 108.3563 108.9741 110.6391 110.5547 108.7239 108.7409 109.1635 112.1695 121.698 126.1321 119.0554 119.2684 121.4722 118.6379 119.5909 121.7097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 14 14 19 19 3 3 13 13 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">5 6 5 6 7 11 7 11 11 11 13 14 19 13 14 19 8 9 10 8 9 10 5 12 5 12 4 12 17 18 17 18 17 18 15 16 15 16 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-179.0191 4.032 -0.0303 -176.9793 -0.9616 179.207 179.9305 0.0991 -0.0529 177.2578 -14.5678 101.7868 -136.5745 168.7992 -74.8461 46.7926 178.4231 -62.0894 58.9658 -1.7796 117.7079 -121.2368 -0.1401 -179.9194 -179.9707 0.2499 0.1201 179.8876 151.6268 -33.4861 33.2182 -151.8947 -81.0291 93.858 -62.4321 114.7658 59.6525 -123.1496 171.7641</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">5</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.672766"
                                 y3="1.611109"
                                 z3="1.101159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="2.704464"
                                 y3="2.164691"
                                 z3="2.027087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.210043"
                                 y3="0.377965"
                                 z3="0.750309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.021981"
                                 y3="2.06318"
                                 z3="0.014854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.872149"
                                 y3="0.093349"
                                 z3="-0.568788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="3.99814"
                                 y3="-0.54136"
                                 z3="1.607223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.31087"
                                 y3="3.328172"
                                 z3="-0.112681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.699251"
                                 y3="3.296806"
                                 z3="-1.012672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.663651"
                                 y3="3.472375"
                                 z3="0.751436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.019917"
                                 y3="4.152981"
                                 z3="-0.186567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.174248"
                                 y3="1.109321"
                                 z3="-0.968473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.738002"
                                 y3="1.238196"
                                 z3="-1.948425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.420646"
                                 y3="-0.186577"
                                 z3="3.034265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="4.462495"
                                 y3="-1.919638"
                                 z3="1.155181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.76167"
                                 y3="-2.853705"
                                 z3="1.507462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.474116"
                                 y3="-2.003081"
                                 z3="0.489256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.612719"
                                 y3="0.022146"
                                 z3="3.211419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.552827"
                                 y3="-0.108408"
                                 z3="3.891596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.985028"
                                 y3="-0.056208"
                                 z3="1.179345">
                              <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 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="C4H6BN4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.87820000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H6BN4O4/c1-7-2-4(6-3-7)5(8(10)11)9(12)13/h2-3,5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.4,6.2,10.1,11.1,12.1,13.1/rA:19nC3HC3NN2B4CHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s6;/rC:2.6728,1.6111,1.1012;2.7045,2.1647,2.0271;3.21,.378,.7503;2.022,2.0632,.0149;2.8721,.0933,-.5688;3.9981,-.5414,1.6072;1.3109,3.3282,-.1127;.6993,3.2968,-1.0127;.6637,3.4724,.7514;2.0199,4.153,-.1866;2.1742,1.1093,-.9685;1.738,1.2382,-1.9484;4.4206,-.1866,3.0343;4.4625,-1.9196,1.1552;3.7617,-2.8537,1.5075;5.4741,-2.0031,.4893;5.6127,.0221,3.2114;3.5528,-.1084,3.8916;4.985,-.0562,1.1793;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3118408 0.5410821 0.4303052</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="10">O|O|O|O|O|V|V|V|V|V</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="328">1.10426 0.88478 0.20620 0.23105 0.21271 0.74166 0.49713 0.52089 0.48023 0.43441 0.33221 0.23268 0.17292 0.09756 0.06152 0.03341 0.06144 0.01616 0.01368 0.02298 0.01302 0.00859 0.27038 0.48658 0.05849 -0.02832 0.00670 0.00710 0.01249 1.10451 0.88455 0.19099 0.22780 0.20985 0.75915 0.46385 0.52686 0.50072 0.47281 0.30583 0.24568 0.15000 -0.07799 0.02441 0.14104 0.11174 0.02230 0.01698 0.02239 0.01668 0.01108 1.09528 0.89607 0.28135 0.25630 0.26296 0.85148 0.63688 0.59291 0.60183 0.60745 0.48199 0.34890 0.33903 -0.19551 -0.04131 -0.02077 -0.05865 0.00863 0.00856 0.01151 0.00622 0.00628 1.09562 0.89561 0.23268 0.28508 0.24927 0.88396 0.53786 0.62520 0.57285 0.79694 0.39230 0.39033 0.31858 -0.02257 -0.02464 -0.02600 -0.04011 0.00958 0.00461 0.00840 0.00701 0.00798 1.13120 0.85410 0.22823 0.17053 0.16507 0.61491 0.49457 0.35446 0.34407 -0.12161 0.14984 -0.01098 -0.00788 0.01343 0.00806 0.02163 -0.00887 0.04001 0.02540 0.02824 0.02949 0.03051 1.10434 0.88499 0.21627 0.19186 0.22919 0.73734 0.51785 0.47794 0.53964 0.47545 0.29076 0.19605 0.33612 0.12764 0.01425 -0.01296 -0.00177 0.01075 0.01262 0.00529 0.01296 0.02009 0.27254 0.48434 0.05861 0.00848 0.00771 0.00355 0.01080 0.27266 0.48214 0.04930 -0.00241 0.00791 0.00367 0.01022 0.27309 0.48314 0.03817 -0.00903 0.00785 0.00858 0.00514 1.10444 0.88473 0.20672 0.21107 0.21869 0.75927 0.48741 0.47845 0.49717 0.41039 0.29126 0.13910 0.16067 -0.08799 0.03042 0.01252 0.06153 0.02038 0.01926 0.03109 0.02329 0.01619 0.27267 0.49564 0.05214 -0.05702 0.00753 0.00373 0.01353 1.09579 0.89566 0.24806 0.21726 0.28140 0.91774 0.57860 0.51735 0.63272 0.56576 0.14899 0.38879 0.29851 0.20257 0.15471 0.03491 0.18036 0.02677 0.04097 0.00901 0.02293 0.03043 1.09576 0.89565 0.24039 0.28283 0.22663 0.91687 0.56264 0.63520 0.53570 0.55350 0.21272 0.28466 0.32510 0.16306 0.13461 0.16989 0.06875 0.01998 0.02232 0.02005 0.03596 0.03453 1.08464 0.90859 0.31766 0.32689 0.30860 1.02457 0.67134 0.68656 0.65223 0.90491 0.45858 0.39034 0.50475 -0.18871 -0.01379 0.00942 -0.00116 0.00248 0.00212 0.00414 0.00380 0.00670 1.08465 0.90857 0.27045 0.40083 0.28119 1.02705 0.58937 0.81508 0.60433 0.90212 0.31593 0.59514 0.41484 -0.22696 0.00287 -0.00692 -0.00072 0.00366 0.00717 0.00117 0.00509 0.00270 1.08466 0.90858 0.26226 0.29180 0.39675 1.02807 0.57837 0.62014 0.80700 0.89996 0.25065 0.49568 0.58608 -0.18450 -0.01612 0.00814 0.00130 0.00273 0.00381 0.00024 0.00694 0.00551 1.08465 0.90858 0.32075 0.29776 0.33301 1.02607 0.67959 0.63064 0.69718 0.90465 0.42045 0.50846 0.41965 -0.21020 -0.02353 0.00393 0.00700 0.00338 0.00749 0.00266 0.00284 0.00274 0.27352 0.49716 0.26734 0.01015 0.00836 0.00286 0.00259</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-23.0661 8.4861 -8.9337</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">26.1509</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-189.2355 -83.6367 -108.2447</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">27.2538 -38.0834 3.6964</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-62.1966 43.4023 18.7943 27.2538 -38.0834 3.6964</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1374.8497 46.0871 -390.1921 -322.5901 99.6303 -272.0157 -407.0164 -2.6474 -99.6762 12.9111</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9473.1725 -1493.9001 -2151.6143 784.8028 -2134.0711 520.1925 209.6347 -1698.8590 141.3323 -1593.0418 -2001.9665 -510.0714 84.0114 -429.0536 94.2490</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.660251"
                                 y3="1.49133"
                                 z3="1.078313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="2.418171"
                                 y3="1.795428"
                                 z3="2.083327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.596514"
                                 y3="0.611478"
                                 z3="0.599401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.005328"
                                 y3="2.014211"
                                 z3="-0.010354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.515231"
                                 y3="0.594051"
                                 z3="-0.787144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="4.608694"
                                 y3="-0.341926"
                                 z3="1.364506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.933437"
                                 y3="2.985305"
                                 z3="0.010302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.64606"
                                 y3="3.21799"
                                 z3="-1.015423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.063221"
                                 y3="2.586985"
                                 z3="0.536415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.258802"
                                 y3="3.905108"
                                 z3="0.500747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.562593"
                                 y3="1.434869"
                                 z3="-1.104391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.229353"
                                 y3="1.672928"
                                 z3="-2.105386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="4.77718"
                                 y3="0.002581"
                                 z3="2.920302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="4.017779"
                                 y3="-1.841493"
                                 z3="1.334533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.944739"
                                 y3="-2.061344"
                                 z3="1.885323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.618691"
                                 y3="-2.715958"
                                 z3="0.723863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="5.070562"
                                 y3="-0.894829"
                                 z3="3.699593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="4.702868"
                                 y3="1.170931"
                                 z3="3.287438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.725508"
                                 y3="-0.366332"
                                 z3="0.92162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="C4H6BN4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.87820000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C4H6BN4O4/c1-7-2-4(6-3-7)5(8(10)11)9(12)13/h2-3,5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.4,6.2,10.1,11.1,12.1,13.1/rA:19nC3HC3NN2B4CHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s6;/rC:2.6603,1.4913,1.0783;2.4182,1.7954,2.0833;3.5965,.6115,.5994;2.0053,2.0142,-.0104;3.5152,.5941,-.7871;4.6087,-.3419,1.3645;.9334,2.9853,.0103;.6461,3.218,-1.0154;.0632,2.587,.5364;1.2588,3.9051,.5007;2.5626,1.4349,-1.1044;2.2294,1.6729,-2.1054;4.7772,.0026,2.9203;4.0178,-1.8415,1.3345;2.9447,-2.0613,1.8853;4.6187,-2.716,.7239;5.0706,-.8948,3.6996;4.7029,1.1709,3.2874;5.7255,-.3663,.9216;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 1.077559 0.000000 1.371161 2.234338 0.000000 1.373872 2.145182 2.207110 0.000000 2.239649 3.299462 1.389035 2.213609 0.000000 2.690569 3.143784 1.587096 3.770827 2.588689 0.000000 2.520812 2.813837 3.615808 1.446513 3.608279 5.139246 0.000000 3.379653 3.842697 4.255202 2.075297 3.894781 5.834341 1.090340 0.000000 2.870310 2.926651 4.048550 2.097332 4.199996 5.470428 1.092121 1.773717 0.000000 2.850258 2.880876 4.040127 2.096191 4.208710 5.477696 1.091987 1.773797 1.779925 0.000000 2.185616 3.211294 2.156356 1.357608 1.309634 3.665921 2.510088 2.619263 3.204134 3.221556 0.000000 3.217855 4.194756 3.211181 2.134437 2.134297 4.664874 2.806754 2.466182 3.536487 3.566024 1.081533 0.000000 3.176584 3.078920 2.674193 4.507612 3.960746 1.602365 5.669136 6.549424 5.880771 5.784717 4.811860 5.876991 0.000000 3.607802 4.043097 2.595178 4.552487 3.268935 1.612073 5.879177 6.518371 5.990570 6.428886 4.335950 5.232845 2.547933 0.000000 3.654270 3.897585 3.036838 4.591975 3.810336 2.448755 5.747148 6.447451 5.632909 6.352794 4.616051 5.512016 2.947679 1.226018 0.000000 4.654288 5.200292 3.483127 5.453737 3.802227 2.458974 6.826029 7.349739 6.993472 7.428133 4.979901 5.742466 3.498560 1.224216 2.140006 0.000000 4.286545 4.109133 3.748729 5.623334 4.976607 2.443697 6.766248 7.663086 6.870385 6.913865 5.898785 6.954396 1.224219 2.756453 3.028441 3.517906 0.000000 3.025752 2.657014 2.960160 4.343188 4.283163 2.448524 5.314150 6.258016 5.576707 5.206051 4.892709 5.954228 1.226928 3.654843 3.937582 4.656921 2.138325 0.000000 3.587653 4.118403 2.364857 4.513901 2.954239 1.201672 5.918438 6.511551 6.397808 6.194659 4.165702 5.054151 2.242801 2.294109 3.396243 2.604783 2.902654 3.001011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3117397 0.5501611 0.4447393</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">6 1 6 7 7 5 6 1 1 1 6 1 7 7 8 8 8 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015067975 -0.021593423 0.014207851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705478 -0.001371884 -0.000053344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068467902 0.016666695 -0.006360362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016811490 0.006592376 -0.040538322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006870410 -0.007118036 0.014827055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.089010507 0.023004598 -0.023114323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006399718 -0.008645270 -0.000436532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000639065 0.000564002 -0.000810774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000949146 0.000948226 0.000989720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207294 0.002612256 0.000357189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011509955 0.028164991 0.002854975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399371 0.000990750 -0.000821926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015735137 -0.013295500 0.001228899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023696394 0.005076254 0.007628009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125613 -0.030570290 -0.001260704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004134333 -0.024543019 -0.007466040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003417982 0.002010787 0.027049996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003414922 0.007291026 0.020721503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016515737 0.013215460 -0.009002869</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089010507</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019953436</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-700.761363586</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT79045.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-24T02:33:51.000</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C H C N N B C H H H C H N N O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.379501 0.186590 -0.331223 0.022603 -0.200542 0.445595 -0.386680 0.153973 0.176511 0.193055 0.023915 0.211782 -0.489284 -0.436809 -0.064654 0.002420 -0.038026 -0.027744 -0.061980</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="328">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="328">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   H  1S|2S|3S|4S|5PX|5PY|5PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C H C N N B C H H H C H N N O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.372483 0.187036 -0.469184 0.048001 -0.160800 0.354063 -0.401551 0.151109 0.197413 0.192250 0.109477 0.222974 -0.504254 -0.343417 -0.113026 -0.029979 -0.008299 -0.072621 0.013290</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.kinetic">
                     <module>
                        <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="10">44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                        <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.308117 -0.302977 -0.296381 -0.292179 -0.251976 0.068284 0.070299 0.077789 0.087972 0.098640</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.035368 2.073052 2.064316 2.363794 1.327651 0.165866 2.327447 2.360031 0.129999 0.329731</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.984819553018D+02</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-23.8372 7.8528 -9.3702</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">26.7896</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-186.9943 -90.0072 -110.5737</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.8099 -41.9405 5.1824</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-57.8026 39.1845 18.6180 20.8099 -41.9405 5.1824</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1319.7480 12.5745 -388.2655 -351.4620 57.6867 -284.0626 -438.3234 -4.5479 -117.8479 16.4124</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8913.6828 -1467.7704 -2115.7305 470.1692 -2137.6782 327.3249 185.6435 -1808.4088 151.3758 -1707.0313 -2188.0418 -562.9344 107.2307 -516.9299 71.4570</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">-700.7613636</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.238E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.658E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-42.9747948,29.1327492,13.8420456,15.4716871,-31.1817255,3.8529818</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H6B1N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7581859 3.4797318 -1.4543381</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.66025112"
                        y3="1.49132981"
                        z3="1.07831256">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007630 -0.000016531 0.000012420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017309 0.000017988 -0.000002403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014128 0.000001869 -0.000042313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014297 0.000005592 0.000006648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004834 -0.000008204 0.000022057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011635 -0.000000783 0.000021402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015621 0.000014341 -0.000011054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015190 0.000014452 -0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017595 0.000021894 0.000000229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025092 0.000012175 -0.000006515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010215 0.000006531 -0.000010234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003583 -0.000000495 -0.000001126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004891 -0.000058101 -0.000009748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039972 0.000009828 0.000009677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014995 -0.000001377 0.000006323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024348 -0.000020314 0.000006018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013128 0.000013888 0.000001867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000700 0.000017175 -0.000004226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001648 -0.000029926 0.000005838</array>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="2.41817119"
                        y3="1.79542821"
                        z3="2.08332735"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.59651442"
                        y3="0.61147847"
                        z3="0.59940128"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.00532774"
                        y3="2.01421134"
                        z3="-0.01035396"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.51523114"
                        y3="0.59405078"
                        z3="-0.78714352"/>
                  <atom elementType="B"
                        id="a6"
                        x3="4.60869447"
                        y3="-0.34192565"
                        z3="1.36450589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.93343702"
                        y3="2.98530486"
                        z3="0.01030189"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.64605966"
                        y3="3.21799039"
                        z3="-1.01542341"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.06322139"
                        y3="2.5869852"
                        z3="0.53641497"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.25880176"
                        y3="3.90510816"
                        z3="0.50074693"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.56259308"
                        y3="1.43486881"
                        z3="-1.10439069"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.22935304"
                        y3="1.67292805"
                        z3="-2.10538616"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.77717993"
                        y3="0.00258096"
                        z3="2.92030244"/>
                  <atom elementType="N"
                        id="a14"
                        x3="4.01777897"
                        y3="-1.84149259"
                        z3="1.33453322"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.94473883"
                        y3="-2.06134419"
                        z3="1.88532295"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.61869118"
                        y3="-2.71595849"
                        z3="0.7238632"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.07056179"
                        y3="-0.89482935"
                        z3="3.69959293"/>
                  <atom elementType="O"
                        id="a18"
                        x3="4.70286846"
                        y3="1.17093087"
                        z3="3.28743819"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.72550774"
                        y3="-0.36633168"
                        z3="0.92161975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.87820000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H6BN4O4/c1-7-2-4(6-3-7)5(8(10)11)9(12)13/h2-3,5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.4,6.2,10.1,11.1,12.1,13.1/rA:19nC3HC3NN2B4CHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s6;/rC:2.6603,1.4913,1.0783;2.4182,1.7954,2.0833;3.5965,.6115,.5994;2.0053,2.0142,-.0104;3.5152,.5941,-.7871;4.6087,-.3419,1.3645;.9334,2.9853,.0103;.6461,3.218,-1.0154;.0632,2.587,.5364;1.2588,3.9051,.5007;2.5626,1.4349,-1.1044;2.2294,1.6729,-2.1054;4.7772,.0026,2.9203;4.0178,-1.8415,1.3345;2.9447,-2.0613,1.8853;4.6187,-2.716,.7239;5.0706,-.8948,3.6996;4.7029,1.1709,3.2874;5.7255,-.3663,.9216;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-IRENE6040</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PENASFRA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">no2_nmeimidazole_hydride</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AS64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECPFreq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.660251"
                        y3="1.49133"
                        z3="1.078313">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="2.418171"
                        y3="1.795428"
                        z3="2.083327">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="3.596514"
                        y3="0.611478"
                        z3="0.599401">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="2.005328"
                        y3="2.014211"
                        z3="-0.010354">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="3.515231"
                        y3="0.594051"
                        z3="-0.787144">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="B"
                        id="a6"
                        x3="4.608694"
                        y3="-0.341926"
                        z3="1.364506">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="0.933437"
                        y3="2.985305"
                        z3="0.010302">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.64606"
                        y3="3.21799"
                        z3="-1.015423">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.063221"
                        y3="2.586985"
                        z3="0.536415">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="1.258802"
                        y3="3.905108"
                        z3="0.500747">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="2.562593"
                        y3="1.434869"
                        z3="-1.104391">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="2.229353"
                        y3="1.672928"
                        z3="-2.105386">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a13"
                        x3="4.77718"
                        y3="0.002581"
                        z3="2.920302">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a14"
                        x3="4.017779"
                        y3="-1.841493"
                        z3="1.334533">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a15"
                        x3="2.944739"
                        y3="-2.061344"
                        z3="1.885323">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a16"
                        x3="4.618691"
                        y3="-2.715958"
                        z3="0.723863">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a17"
                        x3="5.070562"
                        y3="-0.894829"
                        z3="3.699593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a18"
                        x3="4.702868"
                        y3="1.170931"
                        z3="3.287438">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="5.725508"
                        y3="-0.366332"
                        z3="0.92162">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C4H6BN4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.87820000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H6BN4O4/c1-7-2-4(6-3-7)5(8(10)11)9(12)13/h2-3,5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.4,6.2,10.1,11.1,12.1,13.1/rA:19nC3HC3NN2B4CHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s6;/rC:2.6603,1.4913,1.0783;2.4182,1.7954,2.0833;3.5965,.6115,.5994;2.0053,2.0142,-.0104;3.5152,.5941,-.7871;4.6087,-.3419,1.3645;.9334,2.9853,.0103;.6461,3.218,-1.0154;.0632,2.587,.5364;1.2588,3.9051,.5007;2.5626,1.4349,-1.1044;2.2294,1.6729,-2.1054;4.7772,.0026,2.9203;4.0178,-1.8415,1.3345;2.9447,-2.0613,1.8853;4.6187,-2.716,.7239;5.0706,-.8948,3.6996;4.7029,1.1709,3.2874;5.7255,-.3663,.9216;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">no2_nmeimidazole_hydride</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 1 3 3 4 4 5 6 6 6 7 7 7 11 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 3 4 5 6 7 11 11 13 14 19 8 9 10 12 17 18 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.0776 1.3712 1.3739 1.389 1.5871 1.4465 1.3576 1.3096 1.6024 1.6121 1.2017 1.0903 1.0921 1.092 1.0815 1.2242 1.2269 1.226 1.2242</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 2 3 1 1 5 1 1 7 3 3 3 3 13 13 14 4 4 4 8 8 9 4 4 5 6 6 17 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 4 4 5 6 6 7 11 11 11 13 14 19 14 19 19 8 9 10 9 10 10 5 12 12 17 18 18 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">131.319 121.6387 107.0348 108.466 130.7358 120.7303 126.686 106.2889 127.0248 106.0406 113.9521 108.4249 115.2929 104.8678 105.3367 108.3563 108.9741 110.6391 110.5547 108.7239 108.7409 109.1635 112.1695 121.698 126.1321 119.0554 119.2684 121.4722 118.6379 119.5909 121.7097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 14 14 19 19 3 3 13 13 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">5 6 5 6 7 11 7 11 11 11 13 14 19 13 14 19 8 9 10 8 9 10 5 12 5 12 4 12 17 18 17 18 17 18 15 16 15 16 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-179.0191 4.032 -0.0303 -176.9793 -0.9616 179.207 179.9305 0.0991 -0.0529 177.2578 -14.5678 101.7868 -136.5745 168.7992 -74.8461 46.7926 178.4231 -62.0894 58.9658 -1.7796 117.7079 -121.2368 -0.1401 -179.9194 -179.9707 0.2499 0.1201 179.8876 151.6268 -33.4861 33.2182 -151.8947 -81.0291 93.858 -62.4321 114.7658 59.6525 -123.1496 171.7641 -11.038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="51">0.00033 0.00126 0.00382 0.00532 0.00580 0.01137 0.01439 0.02253 0.04094 0.04525 0.05030 0.05503 0.05650 0.05815 0.06112 0.06148 0.06204 0.10074 0.11605 0.12115 0.13014 0.13266 0.14504 0.14660 0.17339 0.17536 0.17752 0.18767 0.19255 0.21284 0.22881 0.23315 0.24196 0.26978 0.33808 0.33896 0.34607 0.35215 0.36344 0.36870 0.37774 0.38108 0.39070 0.41888 0.45017 0.47545 0.55280 0.55797 0.58258 0.82082 0.82485</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 73.13 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00053321 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="90">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="90">2.03629 2.59112 2.59624 2.62490 2.99918 2.73351 2.56551 2.47485 3.02803 3.04638 2.27083 2.06044 2.06381 2.06356 2.04380 2.31344 2.31856 2.31684 2.31343 2.29195 2.12300 1.86811 1.89309 2.28177 2.10714 2.21109 1.85509 2.21700 1.85076 1.98884 1.89237 2.01224 1.83029 1.83847 1.89117 1.90196 1.93102 1.92954 1.89759 1.89789 1.90526 1.95773 2.12403 2.20142 2.07791 2.08163 2.12009 2.07062 2.08726 2.12423 -3.12447 0.07037 -0.00053 -3.08887 -0.01678 3.12775 3.14038 0.00173 -0.00092 3.09373 -0.25426 1.77652 -2.38367 2.94610 -1.30631 0.81668 3.11407 -1.08366 1.02915 -0.03106 2.05439 -2.11598 -0.00244 -3.14019 -3.14108 0.00436 0.00210 3.13963 2.64639 -0.58444 0.57977 -2.65106 -1.41422 1.63813 -1.08964 2.00304 1.04113 -2.14937 2.99785 -0.19265</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="90">0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="90">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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.quad" size="90">-0.00000 0.00003 -0.00002 -0.00008 0.00003 -0.00000 -0.00000 0.00004 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00005 0.00005 -0.00002 0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00037 0.00033 0.00001 0.00001 -0.00002 0.00001 -0.00016 -0.00006 0.00025 0.00009 -0.00002 -0.00011 0.00003 -0.00007 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00017 -0.00015 -0.00003 0.00011 -0.00009 -0.00002 0.00035 0.00081 -0.00008 0.00038 -0.00034 -0.00032 0.00004 0.00006 0.00008 -0.00036 -0.00066 -0.00068 -0.00070 -0.00014 -0.00016 -0.00018 0.00088 0.00086 0.00082 0.00087 0.00085 0.00080 -0.00001 -0.00000 0.00000 0.00001 -0.00004 -0.00005 -0.00037 -0.00035 -0.00027 -0.00024 -0.00018 -0.00015 -0.00020 -0.00020 -0.00037 -0.00037 -0.00040 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="90">-0.00000 0.00003 -0.00002 -0.00008 0.00003 -0.00000 -0.00000 0.00004 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00005 0.00005 -0.00002 0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00037 0.00033 0.00001 0.00001 -0.00002 0.00001 -0.00016 -0.00006 0.00025 0.00009 -0.00002 -0.00011 0.00003 -0.00007 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00017 -0.00015 -0.00003 0.00011 -0.00009 -0.00002 0.00035 0.00081 -0.00008 0.00038 -0.00034 -0.00032 0.00004 0.00006 0.00008 -0.00036 -0.00066 -0.00068 -0.00070 -0.00014 -0.00016 -0.00018 0.00088 0.00086 0.00082 0.00087 0.00085 0.00080 -0.00001 -0.00000 0.00000 0.00001 -0.00004 -0.00005 -0.00037 -0.00035 -0.00027 -0.00024 -0.00018 -0.00015 -0.00020 -0.00020 -0.00037 -0.00037 -0.00040 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="90">2.03629 2.59115 2.59622 2.62481 2.99921 2.73351 2.56550 2.47488 3.02798 3.04642 2.27085 2.06044 2.06380 2.06356 2.04380 2.31339 2.31861 2.31682 2.31346 2.29196 2.12299 1.86809 1.89311 2.28140 2.10747 2.21110 1.85511 2.21698 1.85077 1.98868 1.89231 2.01249 1.83038 1.83845 1.89107 1.90198 1.93095 1.92957 1.89760 1.89791 1.90525 1.95770 2.12404 2.20143 2.07808 2.08148 2.12006 2.07073 2.08717 2.12421 -3.12412 0.07118 -0.00061 -3.08849 -0.01712 3.12743 3.14042 0.00179 -0.00085 3.09338 -0.25492 1.77583 -2.38438 2.94596 -1.30647 0.81650 3.11495 -1.08280 1.02997 -0.03019 2.05524 -2.11518 -0.00245 -3.14019 -3.14108 0.00437 0.00206 3.13958 2.64601 -0.58479 0.57950 -2.65130 -1.41440 1.63798 -1.08985 2.00284 1.04076 -2.14974 2.99745 -0.19305</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">0.000038 0.000009 0.001845 0.000533</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.518905e-08</scalar>
                     </list>
                  </module>
               </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.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 1.077559 0.000000 1.371161 2.234338 0.000000 1.373872 2.145182 2.207110 0.000000 2.239649 3.299462 1.389035 2.213609 0.000000 2.690569 3.143784 1.587096 3.770827 2.588689 0.000000 2.520812 2.813837 3.615808 1.446513 3.608279 5.139246 0.000000 3.379653 3.842697 4.255202 2.075297 3.894781 5.834341 1.090340 0.000000 2.870310 2.926651 4.048550 2.097332 4.199996 5.470428 1.092121 1.773717 0.000000 2.850258 2.880876 4.040127 2.096191 4.208710 5.477696 1.091987 1.773797 1.779925 0.000000 2.185616 3.211294 2.156356 1.357608 1.309634 3.665921 2.510088 2.619263 3.204134 3.221556 0.000000 3.217855 4.194756 3.211181 2.134437 2.134297 4.664874 2.806754 2.466182 3.536487 3.566024 1.081533 0.000000 3.176584 3.078920 2.674193 4.507612 3.960746 1.602365 5.669136 6.549424 5.880771 5.784717 4.811860 5.876991 0.000000 3.607802 4.043097 2.595178 4.552487 3.268935 1.612073 5.879177 6.518371 5.990570 6.428886 4.335950 5.232845 2.547933 0.000000 3.654270 3.897585 3.036838 4.591975 3.810336 2.448755 5.747148 6.447451 5.632909 6.352794 4.616051 5.512016 2.947679 1.226018 0.000000 4.654288 5.200292 3.483127 5.453737 3.802227 2.458974 6.826029 7.349739 6.993472 7.428133 4.979901 5.742466 3.498560 1.224216 2.140006 0.000000 4.286545 4.109133 3.748729 5.623334 4.976607 2.443697 6.766248 7.663086 6.870385 6.913865 5.898785 6.954396 1.224219 2.756453 3.028441 3.517906 0.000000 3.025752 2.657014 2.960160 4.343188 4.283163 2.448524 5.314150 6.258016 5.576707 5.206051 4.892709 5.954228 1.226928 3.654843 3.937582 4.656921 2.138325 0.000000 3.587653 4.118403 2.364857 4.513901 2.954239 1.201672 5.918438 6.511551 6.397808 6.194659 4.165702 5.054151 2.242801 2.294109 3.396243 2.604783 2.902654 3.001011 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3117397 0.5501611 0.4447393</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-700.761363586</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    60 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  0 Test12= 2.24D-14 1.67D-09 XBig12= 4.91D+01 2.64D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    57 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  1 Test12= 2.24D-14 1.67D-09 XBig12= 1.39D+01 1.16D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  2 Test12= 2.24D-14 1.67D-09 XBig12= 2.77D-01 5.80D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  3 Test12= 2.24D-14 1.67D-09 XBig12= 3.33D-03 6.98D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  4 Test12= 2.24D-14 1.67D-09 XBig12= 4.30D-05 8.72D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  5 Test12= 2.24D-14 1.67D-09 XBig12= 4.47D-07 8.40D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">57 vectors produced by pass  6 Test12= 2.24D-14 1.67D-09 XBig12= 3.80D-09 7.52D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">39 vectors produced by pass  7 Test12= 2.24D-14 1.67D-09 XBig12= 2.90D-11 4.87D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 2.24D-14 1.67D-09 XBig12= 2.23D-13 4.48D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 2.24D-14 1.67D-09 XBig12= 1.66D-15 4.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   445 with    60 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      123.67 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</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="10">44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:string" dictRef="x:label" size="10">O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="10">-0.308117 -0.302977 -0.296381 -0.292179 -0.251976 0.068284 0.070299 0.077789 0.087972 0.098640</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.035370 2.073054 2.064312 2.363795 1.327651 0.165865 2.327447 2.360031 0.129999 0.329731</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.984819562815D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11387.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-02-24T02:35:38.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-14.56557 -14.44680 -14.36097 -10.29530 -10.28673 -10.25271 -10.22692 -6.79069 -1.25929 -1.24909 -1.08055 -1.07746 -1.07271 -0.93982 -0.80408 -0.77593 -0.74278 -0.68151 -0.63640 -0.62212 -0.59245 -0.57332 -0.55977 -0.54850 -0.53463 -0.52836 -0.52544 -0.52261 -0.48831 -0.46782 -0.45365 -0.44348 -0.42175 -0.36668 -0.33285 -0.32579 -0.32186 -0.31308 -0.30812 -0.30298 -0.29638 -0.29218 -0.25198</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D 0</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-1</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D+2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6D-2</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="328">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="328">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2   H  1S|2S|3S|4S|5PX|5PY|5PZ|3   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5   N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6   B  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8   H  1S|2S|3S|4S|5PX|5PY|5PZ|9   H  1S|2S|3S|4S|5PX|5PY|5PZ|10  H  1S|2S|3S|4S|5PX|5PY|5PZ|11  C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12  H  1S|2S|3S|4S|5PX|5PY|5PZ|13  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14  N  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18  O  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19  H  1S|2S|3S|4S|5PX|5PY|5PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="328">1.10439 0.88466 0.21019 0.21263 0.21715 0.75338 0.49347 0.49975 0.48878 0.44447 0.25304 0.28469 0.15330 0.22389 0.03131 -0.00102 0.04371 0.01642 0.01984 0.01800 0.01349 0.00695 0.27086 0.48167 0.05391 -0.01957 0.00560 0.00631 0.01419 1.10449 0.88473 0.21274 0.20833 0.20646 0.75570 0.50313 0.49301 0.49125 0.49080 0.28136 0.32368 0.14250 0.10620 0.01800 0.01662 0.15137 0.02209 0.02005 0.01891 0.01005 0.00773 1.09528 0.89608 0.26820 0.27299 0.25883 0.85251 0.61419 0.62270 0.59455 0.60609 0.41266 0.43773 0.31904 -0.21148 -0.03018 -0.03630 -0.06123 0.00780 0.01096 0.01063 0.00550 0.00545 1.09565 0.89563 0.25328 0.24998 0.26001 0.88721 0.57154 0.56566 0.59175 0.79418 0.37743 0.39864 0.32119 -0.05270 -0.03295 -0.01911 -0.03347 0.01112 0.00566 0.00590 0.00693 0.00729 1.13211 0.85475 0.19725 0.14224 0.14288 0.63665 0.44381 0.33800 0.33822 0.01178 0.16426 0.04611 0.04018 -0.00676 0.03988 -0.00060 -0.00674 0.04240 0.01510 0.01533 0.03553 0.02355 1.10433 0.88500 0.20216 0.20680 0.22950 0.73682 0.49479 0.50283 0.54070 0.47492 0.23167 0.25041 0.33869 0.13839 -0.00141 -0.00184 0.00567 0.01106 0.00895 0.00799 0.01640 0.01771 0.27185 0.48479 0.05806 0.01211 0.00487 0.00485 0.01236 0.27200 0.48162 0.03729 -0.00994 0.00967 0.00494 0.00700 0.27202 0.48183 0.04043 -0.00817 0.00437 0.01051 0.00676 1.10443 0.88474 0.21105 0.20566 0.22028 0.75992 0.48708 0.48179 0.49668 0.41359 0.21574 0.23972 0.13560 -0.15904 0.01024 0.01794 0.05562 0.02139 0.02902 0.02472 0.02300 0.01137 0.27206 0.49541 0.04696 -0.06206 0.00557 0.00539 0.01369 1.09585 0.89566 0.21162 0.24529 0.28316 0.92488 0.50631 0.57189 0.64126 0.58593 0.37309 0.13642 0.30472 0.23842 0.02795 0.15975 0.17635 0.02509 0.00890 0.03827 0.02335 0.03010 1.09585 0.89568 0.24184 0.27919 0.21891 0.92688 0.56523 0.63255 0.52190 0.57135 0.20588 0.29767 0.29626 0.16032 0.10123 0.10789 0.09957 0.02181 0.02340 0.01633 0.03185 0.03183 1.08465 0.90858 0.26830 0.38688 0.29590 1.02549 0.58645 0.79173 0.63035 0.90525 0.30162 0.59153 0.45955 -0.16366 -0.00751 0.02546 0.00367 0.00288 0.00623 0.00106 0.00541 0.00319 1.08466 0.90858 0.34024 0.32302 0.28715 1.02669 0.71084 0.68257 0.61559 0.90425 0.49497 0.40616 0.43938 -0.22190 0.00378 0.00880 -0.00365 0.00313 0.00271 0.00501 0.00291 0.00512 1.08465 0.90859 0.29096 0.32110 0.33891 1.02608 0.61936 0.67979 0.70912 0.90575 0.48748 0.40622 0.44918 -0.21908 0.00550 -0.01869 -0.00561 0.00285 0.00262 0.00688 0.00319 0.00344 1.08465 0.90859 0.30001 0.27053 0.38076 1.02555 0.63438 0.59315 0.78082 0.90338 0.51662 0.26809 0.57251 -0.18065 0.00076 -0.01827 0.01303 0.00239 0.00055 0.00470 0.00631 0.00475 0.26409 0.53443 0.20172 -0.02567 0.00825 0.00138 0.00251</matrix>
                     </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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">C H C N N B C H H H C H N N O O O O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.372483 0.187036 -0.469184 0.048001 -0.160800 0.354063 -0.401551 0.151109 0.197413 0.192250 0.109477 0.222974 -0.504254 -0.343416 -0.113027 -0.029979 -0.008298 -0.072621 0.013290</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="13">1 3 4 5 6 7 11 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">C C N N B C C N N O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.185447 -0.469184 0.048001 -0.160800 0.367354 0.139221 0.332451 -0.504254 -0.343416 -0.113027 -0.029979 -0.008298 -0.072621</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">115.396 -28.090 130.530 0.795 -1.689 125.085</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">115.548 -24.576 127.579 -9.188 2.657 121.924</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">-0.8939 0.0004 0.0004 0.0009 18.2817 27.0441 42.2212 54.4893 66.1429</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="51">30.1050 41.4599 65.8304 76.7677 86.3971 114.5866 174.4385 194.1908 262.7563 307.5147 326.4844 361.4625 393.7923 519.7344 585.8669 629.7322 679.6606 687.6344 735.4484 769.7765 788.0911 814.3758 836.8874 902.7462 913.7477 993.6679 1071.0215 1076.9557 1088.8635 1109.0616 1150.2065 1186.5407 1252.2653 1301.1401 1412.6397 1437.6740 1460.6142 1483.4388 1486.4579 1496.9983 1521.9276 1549.8443 1557.4622 1570.6096 1591.5292 2562.4289 3053.2436 3125.3525 3151.1203 3239.7888 3280.8063</array>
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                        <array dataType="xsd:double" id="a1.30" size="3">0.000003582 -0.000000489 -0.000001130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004933 -0.000058275 -0.000009737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000039697 0.000009764 0.000009521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000015102 -0.000001398 0.000006368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000024476 -0.000020213 0.000006111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000013165 0.000013952 0.000001841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000698 0.000017257 -0.000004202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001672 -0.000029926 0.000005845</array>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="2.41817119"
                        y3="1.79542821"
                        z3="2.08332735"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.59651442"
                        y3="0.61147847"
                        z3="0.59940128"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.00532774"
                        y3="2.01421134"
                        z3="-0.01035396"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.51523114"
                        y3="0.59405078"
                        z3="-0.78714352"/>
                  <atom elementType="B"
                        id="a6"
                        x3="4.60869447"
                        y3="-0.34192565"
                        z3="1.36450589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.93343702"
                        y3="2.98530486"
                        z3="0.01030189"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.64605966"
                        y3="3.21799039"
                        z3="-1.01542341"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.06322139"
                        y3="2.5869852"
                        z3="0.53641497"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.25880176"
                        y3="3.90510816"
                        z3="0.50074693"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.56259308"
                        y3="1.43486881"
                        z3="-1.10439069"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.22935304"
                        y3="1.67292805"
                        z3="-2.10538616"/>
                  <atom elementType="N"
                        id="a13"
                        x3="4.77717993"
                        y3="0.00258096"
                        z3="2.92030244"/>
                  <atom elementType="N"
                        id="a14"
                        x3="4.01777897"
                        y3="-1.84149259"
                        z3="1.33453322"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.94473883"
                        y3="-2.06134419"
                        z3="1.88532295"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.61869118"
                        y3="-2.71595849"
                        z3="0.7238632"/>
                  <atom elementType="O"
                        id="a17"
                        x3="5.07056179"
                        y3="-0.89482935"
                        z3="3.69959293"/>
                  <atom elementType="O"
                        id="a18"
                        x3="4.70286846"
                        y3="1.17093087"
                        z3="3.28743819"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.72550774"
                        y3="-0.36633168"
                        z3="0.92161975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.87820000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H6BN4O4/c1-7-2-4(6-3-7)5(8(10)11)9(12)13/h2-3,5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,1,11,3,6,5,4,13,14,17,18,15,16/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.3,5.4,6.2,10.1,11.1,12.1,13.1/rA:19nC3HC3NN2B4CHHHC3HNNO1O1O1O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s14;s14;s13;s13;s6;/rC:2.6603,1.4913,1.0783;2.4182,1.7954,2.0833;3.5965,.6115,.5994;2.0053,2.0142,-.0104;3.5152,.5941,-.7871;4.6087,-.3419,1.3645;.9334,2.9853,.0103;.6461,3.218,-1.0154;.0632,2.587,.5364;1.2588,3.9051,.5007;2.5626,1.4349,-1.1044;2.2294,1.6729,-2.1054;4.7772,.0026,2.9203;4.0178,-1.8415,1.3345;2.9447,-2.0613,1.8853;4.6187,-2.716,.7239;5.0706,-.8948,3.6996;4.7029,1.1709,3.2874;5.7255,-.3663,.9216;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
