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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C45H46IrN3O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">837.6911610000009</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/45C.Ir.3N.2O.P.46H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;10;12;13;14;15;16;17;24;25;26;27;28;29;32;33;34;35;36;37;40;44;48;52;56;60;64;65;66;67;69;71;75;76;77;79;81;85;86;87;88;90;92;96;1;8;9;97;23;98;3;2;6;7;11;18;19;20;21;22;30;31;38;39;41;42;43;45;46;47;49;50;51;53;54;55;57;58;59;61;62;63;68;70;72;73;74;78;80;82;83;84;89;91;93;94;95/rA:98nIrH0P0C0C0H0H0N0N0C0H0C0C0C0C0C0C0H0H0H0H0H0O0C0C0C0C0C0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0N0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2724,-.2467,.1184;1.2888,.3961,-.9812;-.6038,1.9779,.163;3.2324,-3.2428,-.7417;2.1806,-4.0581,-.5046;4.2529,-3.4518,-1.016;2.086,-5.1308,-.5243;2.7823,-1.9455,-.5683;1.1092,-3.2417,-.1867;1.4655,-1.9298,-.2288;1.3679,.3354,1.1006;-2.541,-1.2307,.1797;-1.5705,-.7778,1.092;-2.0169,-.636,2.4147;-3.3193,-.9453,2.7841;-4.2437,-1.415,1.8464;-3.8541,-1.5518,.5305;.0889,-1.0194,1.5105;-1.3283,-.2769,3.1724;-3.6183,-.8251,3.8207;-5.2567,-1.6589,2.1448;-4.5341,-1.8771,-.2491;-1.0218,-.9397,-1.536;-.1994,-3.7408,.1403;-.5741,-3.8505,1.4821;-1.0414,-4.1246,-.9135;-1.8593,-4.3223,1.7535;-2.3114,-4.5891,-.5843;-2.741,-4.6913,.741;-2.1775,-4.3989,2.7907;-2.9882,-4.8669,-1.3885;3.6271,-.7948,-.7515;4.326,-.2949,.3494;3.7215,-.2382,-2.0298;5.1549,.8056,.1363;4.5639,.8601,-2.1887;5.2963,1.3878,-1.1243;5.7138,1.2097,.9766;4.6527,1.3126,-3.173;2.9257,-.7938,-3.1693;3.1702,-1.8429,-3.364;1.851,-.7554,-2.957;3.1077,-.2348,-4.0871;6.2408,2.5309,-1.3374;7.2476,2.1654,-1.5637;5.9358,3.1586,-2.1773;6.3266,3.1599,-.4485;4.1893,-.9248,1.7011;3.1466,-.9371,2.0351;4.5289,-1.9657,1.6991;4.7756,-.3881,2.4471;-.5955,-4.0352,-2.3409;.1106,-4.8349,-2.5885;-1.4436,-4.1262,-3.0197;-.0937,-3.0877,-2.5546;.3356,-3.4774,2.6134;.4237,-4.3017,3.3257;1.3418,-3.2137,2.2846;-.0672,-2.6271,3.1756;-4.1124,-5.1994,1.0615;-4.8534,-4.8382,.3441;-4.1448,-6.2928,1.0233;-4.4302,-4.9013,2.0622;.5219,3.2579,-.4902;-.0068,4.4863,-.9054;1.9068,3.0774,-.4758;.8373,5.5085,-1.3168;-1.0819,4.6416,-.9172;2.7471,4.1098,-.8789;2.3342,2.1317,-.1568;2.2164,5.3221,-1.3024;.4175,6.4524,-1.6469;3.8212,3.9599,-.8611;2.8747,6.1234,-1.6207;-2.0299,3.6268,1.9519;-.3124,2.2393,2.922;-2.2837,4.179,3.2015;-2.5994,3.9649,1.0917;-.5632,2.8002,4.1684;.4623,1.4856,2.8117;-1.5537,3.7658,4.311;-3.0504,4.9389,3.3064;.0169,2.4839,5.0288;-1.7522,4.2014,5.2842;-2.1003,2.0685,-.865;-1.969,2.2298,-2.2495;-3.3616,1.7936,-.3254;-3.0833,2.1423,-3.0728;-.9907,2.4193,-2.6823;-4.4741,1.7078,-1.1549;-3.4749,1.6408,.7448;-4.3375,1.8834,-2.5273;-2.9718,2.2723,-4.1436;-5.4485,1.5003,-.7248;-5.206,1.8138,-3.1731;-1.0495,2.6401,1.8044;-2.2001,-1.2958,-1.2136;-2.9924,-1.6636,-2.0537;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=TS_PhNO2_56_optbbt_qzsolv.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=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=90GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=TS_PhNO2_56_optbbt</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=TS_PhNO2_56_optbbt_qzsolv</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(s</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=45,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=9,74=-53,75=-7,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=500,8=3,13=1,38=6,53=9/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">TS</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>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="98">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="98">193 1 31 12 12 1 1 14 14 12 1 12 12 12 12 12 12 1 1 1 1 1 16 12 12 12 12 12 12 1 1 12 12 12 12 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 14 16</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="98">192.9633000 1.0078250 30.9737634 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 15.9949146</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="98">3 1 1 0 0 1 1 2 2 0 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 2 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="98">1150.3800000 1.0000000 12.9400000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 5.6000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/software/gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">98</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">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      7 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0688388 0.0583474 0.0429849</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 4848 4826 4843 4845 4848 MxSgAt= 98 MxSgA2= 98.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.26061191838</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.29204772657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031435808190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50043069438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208382967813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.48563439407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014796300311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50454728124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018912887173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50641774102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001870459784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50643844782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020706794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50648753744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049089619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649187191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004334469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649236626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000494354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649255490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649256604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649257023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649257148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649257145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2503.50649257141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2503.50649257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.423897595078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.206073046454e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.988221953774e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot= 12079595520 LenX= 12021415261 LenY= 11992390105</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT450735.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-22T07:07:09.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="187">-14.25707 -10.13699 -10.12091 -10.10787 -10.10091 -10.09999 -10.09925 -10.09720 -10.08246 -10.08062 -10.07979 -10.07907 -10.07875 -10.07784 -10.07624 -10.07513 -10.07447 -10.07222 -10.07198 -10.07066 -10.07064 -10.07043 -10.07021 -10.06955 -10.06916 -10.06906 -10.06728 -10.06597 -10.06482 -10.06475 -10.06472 -10.06429 -10.06407 -10.06332 -10.06316 -10.06233 -10.05462 -10.05311 -10.05281 -10.05262 -10.05237 -10.05184 -10.05070 -10.05039 -10.04778 -10.04704 -6.55673 -4.66617 -4.66591 -4.66376 -3.65403 -2.01840 -2.01629 -2.00965 -1.21091 -1.04305 -1.02386 -0.92439 -0.85975 -0.84343 -0.84241 -0.83326 -0.83204 -0.82880 -0.78478 -0.77029 -0.76220 -0.76028 -0.75812 -0.74896 -0.73899 -0.73808 -0.72878 -0.72803 -0.72508 -0.72368 -0.72210 -0.68840 -0.67995 -0.67464 -0.67252 -0.65479 -0.65414 -0.65176 -0.63885 -0.59826 -0.59728 -0.59561 -0.58838 -0.58669 -0.58617 -0.57962 -0.57769 -0.57399 -0.55832 -0.55625 -0.54778 -0.54323 -0.53890 -0.53846 -0.52008 -0.51555 -0.50918 -0.49237 -0.49205 -0.47974 -0.47745 -0.47592 -0.47256 -0.46251 -0.44551 -0.43951 -0.43858 -0.43515 -0.43504 -0.43271 -0.42889 -0.42822 -0.42406 -0.42119 -0.41857 -0.41651 -0.41451 -0.41269 -0.40479 -0.40247 -0.39933 -0.39905 -0.39789 -0.39528 -0.39212 -0.39084 -0.38956 -0.38700 -0.38561 -0.38335 -0.38183 -0.38065 -0.38039 -0.37937 -0.37494 -0.37246 -0.37134 -0.36688 -0.36512 -0.36231 -0.36192 -0.35813 -0.35356 -0.35180 -0.34654 -0.34156 -0.34062 -0.33999 -0.33051 -0.32655 -0.32480 -0.32369 -0.32309 -0.32185 -0.31916 -0.31739 -0.31545 -0.31473 -0.31335 -0.31207 -0.30936 -0.30298 -0.29487 -0.28746 -0.28513 -0.27779 -0.26925 -0.26758 -0.26194 -0.25965 -0.25023 -0.24876 -0.24461 -0.24385 -0.24077 -0.23261 -0.23096 -0.23036 -0.22684 -0.22530 -0.22353</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="4180">-0.13764 -0.07820 -0.06962 -0.06379 -0.05566 -0.05169 -0.04968 -0.04657 -0.04516 -0.04380 -0.04121 -0.03984 -0.03723 -0.03296 -0.02259 -0.01339 -0.01171 0.00243 0.01186 0.01932 0.02077 0.02426 0.02914 0.03292 0.03494 0.03839 0.04044 0.04248 0.04557 0.04836 0.05032 0.05198 0.05334 0.05469 0.05645 0.05940 0.06053 0.06310 0.06585 0.06879 0.07059 0.07218 0.07453 0.07601 0.07849 0.08022 0.08164 0.08438 0.08581 0.08700 0.08807 0.09060 0.09111 0.09272 0.09569 0.09854 0.09930 0.10224 0.10481 0.10535 0.10708 0.10760 0.11131 0.11243 0.11401 0.11632 0.11792 0.11900 0.12084 0.12270 0.12342 0.12643 0.12756 0.12857 0.12968 0.13300 0.13392 0.13609 0.13879 0.14148 0.14252 0.14417 0.14584 0.14733 0.15002 0.15159 0.15176 0.15479 0.15514 0.15656 0.16007 0.16244 0.16377 0.16615 0.16839 0.16946 0.17122 0.17231 0.17324 0.17420 0.17613 0.17921 0.17969 0.18145 0.18348 0.18429 0.18802 0.18909 0.19139 0.19324 0.19481 0.19600 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6.57431 6.57548 6.57819 6.57953 6.58377 6.58478 6.58652 6.58845 6.59031 6.59174 6.59290 6.59573 6.59684 6.59869 6.60314 6.60387 6.60591 6.60859 6.60906 6.61093 6.61283 6.61492 6.61674 6.61805 6.62069 6.62221 6.62279 6.62726 6.62882 6.63177 6.63405 6.63574 6.63915 6.63952 6.64222 6.64438 6.64760 6.64999 6.65079 6.65574 6.65696 6.65999 6.66140 6.66256 6.66488 6.66735 6.67143 6.67386 6.67463 6.67655 6.68165 6.68480 6.68594 6.69072 6.69390 6.69600 6.69880 6.70072 6.70274 6.70698 6.70907 6.71101 6.71365 6.71450 6.71694 6.72012 6.72126 6.72555 6.72672 6.72912 6.73039 6.73479 6.73666 6.73773 6.74040 6.74296 6.74429 6.74701 6.74991 6.75072 6.75454 6.75532 6.75609 6.75963 6.76045 6.76334 6.76482 6.76661 6.76829 6.77058 6.77243 6.77451 6.77519 6.77817 6.78083 6.78337 6.78584 6.78888 6.79057 6.79170 6.79441 6.79647 6.79760 6.80160 6.80404 6.80530 6.80615 6.80726 6.80859 6.80978 6.81305 6.81435 6.81623 6.81919 6.82251 6.82351 6.82413 6.82658 6.82831 6.83219 6.83561 6.83637 6.83960 6.84058 6.84252 6.84529 6.84731 6.84939 6.85180 6.85231 6.85443 6.85932 6.86212 6.86322 6.86587 6.86728 6.86917 6.87326 6.87542 6.87659 6.87869 6.88115 6.88149 6.88409 6.88744 6.88799 6.88910 6.89287 6.89484 6.89600 6.89817 6.89906 6.90100 6.90389 6.90630 6.90837 6.91053 6.91135 6.91524 6.91722 6.91791 6.91995 6.92167 6.92441 6.92766 6.92851 6.93056 6.93237 6.93620 6.93721 6.93991 6.94093 6.94471 6.94566 6.94945 6.95107 6.95176 6.95511 6.95876 6.96054 6.96413 6.96534 6.96883 6.97094 6.97418 6.97514 6.97837 6.97939 6.98403 6.98515 6.98937 6.99037 6.99125 6.99756 6.99785 7.00258 7.00472 7.00485 7.00661 7.01095 7.01193 7.01343 7.01584 7.02007 7.02260 7.02446 7.02713 7.02967 7.03471 7.03752 7.04140 7.04322 7.04651 7.04836 7.05073 7.05307 7.05506 7.05918 7.06341 7.06530 7.06795 7.07233 7.07372 7.07595 7.07850 7.08517 7.08688 7.08841 7.09398 7.09616 7.09842 7.10334 7.10618 7.10853 7.11367 7.11995 7.12228 7.13083 7.13621 7.13985 7.14351 7.14770 7.14888 7.15304 7.15561 7.16118 7.16318 7.16902 7.17105 7.17268 7.17333 7.17780 7.18390 7.18527 7.18652 7.18925 7.19249 7.19556 7.19789 7.20144 7.20360 7.20715 7.20719 7.21186 7.21285 7.21633 7.21931 7.22158 7.22226 7.22532 7.22983 7.23101 7.23575 7.23695 7.23868 7.24554 7.24784 7.25377 7.25640 7.25739 7.26451 7.26784 7.27197 7.27361 7.27541 7.28131 7.28475 7.28673 7.28798 7.29073 7.29275 7.29449 7.29842 7.29933 7.30495 7.30729 7.30753 7.31095 7.31321 7.31553 7.31933 7.32368 7.32442 7.32790 7.33162 7.33468 7.33849 7.34197 7.34525 7.34718 7.34970 7.35638 7.35915 7.36044 7.36213 7.36526 7.36728 7.37060 7.37361 7.37386 7.37692 7.38001 7.38266 7.38449 7.38897 7.39005 7.39240 7.39377 7.40096 7.40244 7.40291 7.40746 7.41413 7.41587 7.41710 7.41789 7.41931 7.42509 7.42934 7.43086 7.43386 7.44075 7.44581 7.44922 7.45514 7.46041 7.46572 7.46671 7.46860 7.47622 7.47899 7.49140 7.49536 7.50199 7.50485 7.50830 7.51775 7.52023 7.52668 7.52918 7.53189 7.53860 7.54536 7.54842 7.55547 7.55775 7.56358 7.57054 7.57463 7.58074 7.58276 7.58581 7.59164 7.59433 7.59817 7.60530 7.60631 7.60777 7.61076 7.61257 7.61918 7.62077 7.62148 7.62367 7.62781 7.63117 7.63228 7.63324 7.63989 7.64160 7.64405 7.64625 7.64959 7.65345 7.65451 7.65978 7.66497 7.66601 7.67307 7.67634 7.67887 7.68190 7.68696 7.68986 7.69030 7.69416 7.69663 7.69913 7.70060 7.70348 7.70839 7.71090 7.71454 7.71787 7.72054 7.72242 7.72471 7.72761 7.72903 7.73314 7.73665 7.74013 7.74047 7.74059 7.74312 7.74654 7.74961 7.75193 7.75373 7.75533 7.75950 7.76316 7.76595 7.76899 7.77101 7.77249 7.77610 7.78045 7.78166 7.78184 7.78587 7.78869 7.79308 7.79440 7.79775 7.80525 7.80755 7.81086 7.81337 7.81790 7.81911 7.82115 7.82597 7.83048 7.83186 7.83655 7.83848 7.84089 7.84283 7.84753 7.85139 7.85375 7.85979 7.86139 7.86471 7.86632 7.87064 7.87277 7.87461 7.87710 7.87896 7.88189 7.88673 7.88809 7.89302 7.89740 7.90377 7.90433 7.90538 7.90837 7.90878 7.91119 7.91395 7.91551 7.91623 7.92043 7.92296 7.92690 7.93113 7.93398 7.93920 7.94167 7.94715 7.94921 7.95225 7.95882 7.96219 7.96408 7.96694 7.96927 7.97517 7.97873 7.98060 7.98469 7.98779 7.98937 7.99436 7.99516 7.99777 8.00366 8.00675 8.00869 8.00986 8.01505 8.01927 8.02580 8.02642 8.03133 8.03409 8.03509 8.04361 8.04414 8.04878 8.05443 8.05540 8.06052 8.06302 8.06632 8.07002 8.07357 8.07666 8.08140 8.08280 8.08733 8.09582 8.10026 8.10681 8.10693 8.11473 8.11884 8.12278 8.12773 8.12900 8.13082 8.13627 8.13877 8.14197 8.14334 8.14694 8.15163 8.15308 8.15484 8.15778 8.16005 8.16311 8.16785 8.17053 8.17540 8.17821 8.17968 8.18583 8.19088 8.19524 8.19946 8.20279 8.20524 8.20769 8.21018 8.21669 8.21835 8.22403 8.22485 8.23248 8.23507 8.23926 8.24241 8.24599 8.24817 8.25187 8.25548 8.25586 8.25932 8.26420 8.26557 8.26674 8.27069 8.27113 8.27477 8.27663 8.28161 8.28691 8.28835 8.29414 8.29686 8.30018 8.30100 8.30361 8.30922 8.31065 8.31307 8.31559 8.31752 8.32415 8.32550 8.32770 8.32843 8.33269 8.33861 8.34131 8.34398 8.34615 8.34897 8.35462 8.35567 8.36031 8.36414 8.37004 8.37198 8.37376 8.37924 8.38128 8.38378 8.38732 8.38890 8.39111 8.39625 8.40048 8.40170 8.40767 8.40964 8.41386 8.41786 8.42214 8.42612 8.43215 8.43504 8.44044 8.44563 8.44916 8.45302 8.45445 8.45523 8.46216 8.46301 8.46766 8.46920 8.47196 8.47357 8.47556 8.48111 8.48465 8.48533 8.48718 8.49063 8.49172 8.49701 8.49943 8.50131 8.50529 8.50902 8.51235 8.51454 8.51515 8.52136 8.52654 8.53059 8.53317 8.53554 8.53688 8.54403 8.54678 8.54695 8.54820 8.55072 8.55254 8.55368 8.55714 8.55979 8.56135 8.56396 8.56448 8.56509 8.56573 8.57006 8.57309 8.57568 8.57617 8.57996 8.58197 8.58336 8.58374 8.58941 8.59144 8.59400 8.59532 8.59656 8.59791 8.60119 8.60506 8.60657 8.60976 8.61057 8.61267 8.61563 8.62052 8.62139 8.62321 8.62581 8.63184 8.63314 8.63618 8.64038 8.64273 8.64498 8.64625 8.64887 8.65354 8.65753 8.65937 8.66209 8.66349 8.66755 8.66853 8.67079 8.67499 8.67773 8.67996 8.68180 8.68537 8.68793 8.69030 8.69282 8.69495 8.69706 8.69955 8.70204 8.70280 8.70479 8.70610 8.70792 8.71072 8.71253 8.71561 8.71766 8.71838 8.72253 8.72344 8.72497 8.72609 8.72732 8.73181 8.73205 8.73399 8.73787 8.73830 8.73951 8.74052 8.74308 8.74584 8.74771 8.74971 8.75214 8.75271 8.75375 8.75735 8.75878 8.76316 8.76491 8.76666 8.76763 8.77032 8.77171 8.77512 8.77597 8.78142 8.78397 8.78619 8.78787 8.78952 8.79085 8.79456 8.79987 8.80156 8.80421 8.80597 8.80783 8.80831 8.81269 8.81288 8.81728 8.81887 8.82122 8.82437 8.82600 8.82713 8.83190 8.83487 8.83755 8.83802 8.83921 8.84187 8.84475 8.84843 8.85208 8.85456 8.85574 8.85826 8.86153 8.86338 8.86707 8.86816 8.87079 8.87267 8.87577 8.87767 8.88061 8.88508 8.88619 8.88923 8.89266 8.89770 8.90146 8.90299 8.90877 8.91081 8.91583 8.91669 8.92175 8.92506 8.92759 8.93322 8.93708 8.93911 8.94024 8.94504 8.94780 8.94890 8.95005 8.95466 8.95601 8.95747 8.96028 8.96229 8.96676 8.96940 8.97206 8.97561 8.98065 8.98192 8.98580 8.98733 8.98894 8.99084 8.99170 8.99584 8.99992 9.00305 9.00689 9.00736 9.01061 9.01263 9.01441 9.01807 9.01811 9.02021 9.02395 9.02470 9.02560 9.02974 9.03251 9.03641 9.03848 9.04163 9.04217 9.04415 9.04659 9.05095 9.05238 9.05747 9.06100 9.06255 9.06562 9.06695 9.07207 9.07489 9.07788 9.08230 9.08633 9.08756 9.09155 9.09202 9.09624 9.09955 9.10168 9.10585 9.11228 9.11492 9.11811 9.12272 9.12651 9.13047 9.13582 9.13809 9.14150 9.14604 9.15198 9.15399 9.15710 9.16291 9.16562 9.16993 9.17256 9.17339 9.17821 9.17976 9.18590 9.18778 9.19222 9.19542 9.19787 9.20409 9.20595 9.21013 9.21392 9.21586 9.21764 9.22468 9.22931 9.23259 9.24060 9.24370 9.24779 9.25555 9.25782 9.25943 9.26477 9.26916 9.27002 9.27206 9.27476 9.27710 9.28299 9.28552 9.28694 9.29154 9.29310 9.29634 9.30105 9.30358 9.30802 9.30961 9.31332 9.31500 9.31884 9.32048 9.32335 9.32558 9.33025 9.33202 9.33340 9.33787 9.34148 9.34677 9.35260 9.35588 9.35897 9.36300 9.36867 9.37389 9.37441 9.37801 9.38116 9.38626 9.38779 9.39274 9.40153 9.40283 9.40919 9.41504 9.41835 9.42743 9.43575 9.44346 9.44794 9.45964 9.46861 9.46980 9.47709 9.48092 9.49533 9.51634 9.52177 9.53045 9.53323 9.55436 9.56431 9.56637 9.58271 9.59536 9.60105 9.60547 9.63343 9.64217 9.65126 9.66919 9.67119 9.68070 9.68399 9.69033 9.69258 9.69580 9.69905 9.70393 9.70549 9.72017 9.72203 9.73181 9.73458 9.74176 9.74879 9.75215 9.75408 9.76087 9.76690 9.77840 9.78147 9.79526 9.80460 9.81845 9.82144 9.82859 9.83347 9.83654 9.83888 9.84142 9.84422 9.84925 9.85493 9.86026 9.86813 9.87127 9.87849 9.88217 9.88497 9.89006 9.89258 9.89707 9.90485 9.90755 9.91522 9.92250 9.92613 9.92804 9.93279 9.93914 9.94256 9.94583 9.94777 9.95681 9.96311 9.97017 9.97542 9.98082 9.98763 9.99452 9.99777 10.00476 10.02249 10.02701 10.03692 10.03996 10.04326 10.04784 10.05383 10.05635 10.05839 10.06356 10.07035 10.07300 10.07649 10.07824 10.08260 10.08629 10.09148 10.09992 10.11204 10.12008 10.12579 10.12693 10.12926 10.13639 10.15607 10.17598 10.18104 10.19614 10.19821 10.19996 10.20215 10.20514 10.21067 10.21212 10.21462 10.21778 10.21898 10.22294 10.22649 10.22968 10.23415 10.23589 10.24869 10.25198 10.26248 10.26909 10.27017 10.27253 10.28001 10.28517 10.28763 10.29132 10.30183 10.30335 10.30988 10.31298 10.31536 10.31779 10.33404 10.33545 10.33650 10.33888 10.34233 10.34444 10.34588 10.34981 10.35097 10.35567 10.35769 10.35981 10.36544 10.36890 10.37212 10.37516 10.38512 10.38862 10.38922 10.39079 10.39353 10.40152 10.41195 10.41871 10.42031 10.42523 10.43375 10.43520 10.43883 10.46083 10.46909 10.49554 10.50299 10.51181 10.52376 10.53196 10.53590 10.53930 10.54289 10.54804 10.55289 10.55837 10.56924 10.57470 10.57956 10.58110 10.58438 10.58840 10.59282 10.60243 10.61276 10.61507 10.62123 10.62863 10.63840 10.64776 10.64847 10.64985 10.65637 10.65836 10.66037 10.66177 10.66797 10.68102 10.68382 10.69352 10.71084 10.73893 10.74312 10.74840 10.75602 10.75991 10.77078 10.77728 10.78932 10.81994 10.82795 10.83305 10.83472 10.84291 10.84909 10.85167 10.85548 10.86926 10.88506 10.89289 10.89863 10.90209 10.91113 10.91679 10.92717 10.96422 10.97287 10.99960 11.00247 11.00975 11.01435 11.01523 11.02443 11.02659 11.02973 11.03607 11.06049 11.06459 11.06904 11.08250 11.09861 11.10999 11.11401 11.14994 11.15307 11.17364 11.18146 11.20430 11.21025 11.22060 11.23684 11.24588 11.25368 11.25580 11.25960 11.29252 11.30273 11.45390 11.48053 11.53881 11.55184 11.63892 11.69466 11.74062 11.74834 11.76149 11.77733 11.89054 11.91770 11.93070 11.97413 11.97705 11.98153 11.98967 12.07575 12.15570 12.15862 12.18450 12.24727 12.26758 12.27625 12.29682 12.33345 12.34840 12.36855 12.38093 12.38664 12.40639 12.41648 12.45459 12.47787 12.49604 12.50057 12.59348 12.59789 12.60558 12.62309 12.64340 12.65910 12.72751 12.74712 12.76031 12.82442 12.83632 12.86376 12.86718 12.89804 12.90434 12.92662 12.93173 12.95099 12.96234 12.99400 13.00455 13.01527 13.02419 13.07548 13.08517 13.11179 13.11942 13.13655 13.15428 13.31051 13.32331 13.32351 13.34815 13.36002 13.39646 13.59046 13.59172 13.64929 13.65519 13.67531 13.68051 13.73292 13.78032 14.02882 14.71687 14.84599 15.05965 15.55862 19.02532 19.11853 19.15593 21.64574 28.25612 28.30873 28.37713 28.44057 28.47967 28.62370 28.65119 28.73175 28.74060 28.75725 28.77849 28.79355 28.80479 28.80727 28.82180 28.82970 28.83679 28.84674 28.85140 28.92113 29.08610 29.11324 29.11607 29.13317 29.13647 29.14739 29.16584 29.17346 29.28905 29.29953 29.30368 29.30743 29.35885 29.37065 29.44062 29.45024 29.45547 29.46384 29.57991 29.58776 29.59750 29.60106 29.60723 29.61221 29.61588 38.32831 38.50995 38.67723 44.79326 45.93763 47.09597 48.69822 48.82887 65.84111 72.18536 149.02773 149.08374 149.15859 149.24058 149.27859 149.34684 149.45001 149.46421 149.49902 149.51632 149.53792 149.54981 149.56091 149.57385 149.58230 149.58669 149.61331 149.61838 149.62384 149.69659 149.80211 149.80706 149.82979 149.83395 149.83572 149.84696 149.86648 149.87554 149.98311 149.98820 149.99600 149.99798 150.08744 150.10159 150.17504 150.18052 150.18578 150.20078 150.29687 150.30750 150.31455 150.31764 150.32204 150.32601 150.32680 199.63660 199.82442 200.01917 255.96644 256.11115 376.28621 385.00591</array>
                  </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="98">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="98">Ir H P C C H H N N C H C C C C C C H H H H H O C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H C C C C H C H C H H H C C C H C H C H H H C C C C H C H C H H H C N O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="98">0.076794 0.137917 -0.468686 -0.040386 0.069520 0.327540 0.347595 -0.370405 -0.513225 -0.373007 0.454214 -0.825938 -1.135437 0.104615 0.346626 0.078521 0.231051 0.365689 0.218227 0.190876 0.199108 0.125950 -0.472365 -0.108818 -0.531131 -0.690721 0.337858 0.254389 -0.745099 0.143768 0.242115 0.091353 -0.787463 -0.763157 0.351644 0.320157 -0.822927 0.229211 0.251356 0.400242 -0.001523 0.022729 0.156483 -0.019837 0.170032 0.107446 0.107207 0.398769 -0.000028 -0.005688 0.155731 0.268104 0.070731 0.131442 0.037691 0.262293 0.140688 0.079148 0.018761 0.046700 0.090511 0.151696 0.116882 -0.346625 -0.100599 -0.278075 -0.022597 0.157732 -0.092773 0.228196 -0.031338 0.217459 0.076735 0.216672 -0.045695 -0.128157 -0.026943 0.183517 -0.035522 0.160304 -0.073679 0.212707 0.207261 0.205699 -0.502144 0.100471 -0.125396 0.027274 0.165599 0.012092 0.120480 -0.055946 0.204378 0.209785 0.226036 -0.197813 0.695450 -0.318086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3446 -2.2133 3.7736</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3883</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-253.4938 -260.4897 -289.4973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6803 -16.4639 -5.1794</array>
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