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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C49H49IrN4P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">867.7418610000011</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/49C.Ir.4N.P.49H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;8;12;16;17;20;27;28;30;31;35;36;37;42;43;50;52;53;54;55;56;57;58;59;60;61;63;65;67;69;71;73;76;79;85;86;87;89;92;93;94;95;97;99;47;25;26;103;104;51;7;9;10;11;13;14;15;18;19;21;22;23;24;29;32;33;34;38;39;40;41;44;45;46;48;49;62;64;66;68;70;72;74;75;77;78;80;81;82;83;84;88;90;91;96;98;100;101;102/rA:104nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0N0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5017,-3.788,-2.0768;.7749,-3.5944,-.7169;2.0762,-3.5647,-.21;3.1262,-3.6251,-1.1263;2.9023,-3.7392,-2.4971;1.5844,-3.8519,-2.9484;1.3952,-3.983,-4.0116;4.0392,-3.7014,-3.4687;4.9841,-3.9821,-3.0011;3.869,-4.364,-4.3198;4.16,-2.688,-3.8687;-.9054,-3.9472,-2.5663;-1.285,-4.9519,-2.351;-1.5952,-3.2491,-2.0826;-.9684,-3.804,-3.6461;-1.0242,-4.5017,.737;-2.011,-3.9686,1.491;-.7469,-5.5236,.538;-2.7798,-4.4273,2.0903;2.3363,-3.4956,1.2646;3.365,-3.1963,1.4696;1.6663,-2.7988,1.7783;2.1803,-4.4734,1.7331;4.147,-3.5619,-.7564;-.3294,-3.439,.1863;-1.8971,-2.5942,1.3872;-3.3417,-.4149,4.0055;-4.7947,-.4016,2.0982;-3.1077,-.0835,5.0141;-2.463,-1.2841,3.3656;-1.2067,-1.7577,4.0275;-1.1782,-2.8484,4.116;-.3237,-1.4662,3.4478;-1.1074,-1.3401,5.0297;-2.7864,-1.6903,2.0669;-3.9448,-1.2699,1.4121;-4.2574,-1.7335,.0229;-5.179,-1.2826,-.3456;-3.4517,-1.4748,-.6727;-4.3751,-2.821,-.0262;-5.7022,-.0606,1.6058;-4.5128,.0357,3.3913;-5.4425,.9587,4.1179;-6.2694,1.2834,3.484;-5.8747,.4725,4.9973;-4.9209,1.8499,4.4786;-.2905,-.2646,.1871;-1.8107,-.0163,-.029;-.6881,-.0059,1.6993;-.8533,-2.2351,.5779;-.0377,2.0679,.0699;.6425,2.6575,-1.5189;-1.6215,2.9726,.2476;1.0101,2.8398,1.3554;-.1799,2.621,-2.6534;1.9926,2.98,-1.6741;-1.8126,4.2275,-.3409;-2.6298,2.4392,1.0574;1.3948,4.182,1.2557;1.3772,2.1104,2.4879;.3336,2.9217,-3.9076;-1.2318,2.3647,-2.5472;2.5046,3.2803,-2.9328;2.6512,2.9901,-.8104;-2.9953,4.9273,-.1349;-1.0409,4.6573,-.9727;-3.8096,3.1454,1.2621;-2.4924,1.4706,1.5299;2.1515,4.7716,2.2591;1.1047,4.7681,.3882;2.1323,2.7043,3.4939;1.0601,1.0754,2.5793;1.6789,3.254,-4.0499;-.3175,2.9011,-4.7756;3.5547,3.534,-3.0368;-3.9965,4.3873,.6654;-3.1343,5.8965,-.6018;-4.5862,2.7174,1.8877;2.5245,4.0323,3.3785;2.4471,5.8114,2.1704;2.4109,2.1289,4.3708;2.0795,3.4934,-5.0292;-4.9196,4.9347,.8232;3.1137,4.4959,4.1625;1.6604,-.4641,-2.3343;-.5471,-.7563,-2.9123;-.2008,-.8371,-4.2466;-1.5799,-.8241,-2.5834;1.151,-.7084,-4.5441;-.9505,-.9811,-5.0144;1.5095,-.7518,-5.5706;2.6865,-.2168,-1.3113;3.9418,.2634,-1.7061;2.4513,-.4106,.0563;4.9118,.57,-.7643;4.1253,.4084,-2.7644;3.423,-.1038,1.0013;1.5958,-1.011,.4136;4.6522,.4008,.5941;5.8749,.9493,-1.0887;3.2236,-.2804,2.053;5.4097,.6452,1.3308;.3634,-.5763,-1.9441;2.0703,-.5226,-3.6058;</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=IrH2PhPmIMesPPh3_Ph-u_optbbt_qzsolv_CHCl3.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=10</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=45GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=IrH2PhPmIMesPPh3_Ph-u_optbbt</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=IrH2PhPmIMesPPh3_Ph-u_optbbt_qzsolv_CHCl3</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=7,74=-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=7/2,8</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">[Ir(H)2(PhPm)(IMes)(PPh3)] Ph up</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="104">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">12 12 12 12 12 12 1 12 1 1 1 12 1 1 1 12 12 1 1 12 1 1 1 1 14 14 12 12 1 12 12 1 1 1 12 12 12 1 1 1 1 12 12 1 1 1 193 1 1 12 31 12 12 12 12 12 12 12 12 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="104">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 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 14.0030740 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="104">0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 2 2 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 2 2</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="104">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 1.0000000 3.6000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 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 4.5500000 4.5500000</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">104</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">Chloroform</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.711300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.090627</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">0.0636569 0.0540073 0.0415355</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= 5178 5170 5171 5178 5178 MxSgAt= 104 MxSgA2= 104.</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">-2561.93702437398</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.96908275671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032058382729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.17073877763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201656020916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.16193499378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008803783845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18556432169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023629327909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18713290568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001568583986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18717248094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039575263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18718870261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016221669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719067026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001967652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719127737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000607104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719132471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719133266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719133524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719133576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719133589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2562.18719133612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</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">-2562.18719134</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">2.482295417634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.349353020197e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.652984969129e+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=  6039797760 LenX=  5974543622 LenY=  5941956650</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">PT547462.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-22T07:58:06.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="196">-10.15732 -10.13181 -10.12770 -10.12220 -10.10449 -10.10352 -10.10289 -10.10132 -10.09229 -10.09138 -10.08798 -10.08288 -10.08265 -10.07965 -10.07944 -10.07917 -10.07913 -10.07880 -10.07737 -10.07612 -10.07596 -10.07405 -10.07372 -10.07324 -10.07306 -10.07228 -10.07162 -10.07155 -10.07074 -10.06895 -10.06883 -10.06826 -10.06822 -10.06738 -10.06737 -10.06730 -10.06715 -10.06622 -10.06548 -10.06291 -10.06179 -10.05998 -10.05953 -10.05935 -10.05809 -10.05768 -10.05702 -10.05298 -10.05280 -6.54679 -4.65651 -4.65624 -4.65321 -3.61162 -1.97733 -1.97564 -1.96841 -1.02249 -0.98281 -0.92546 -0.88910 -0.85076 -0.84835 -0.84340 -0.83516 -0.83400 -0.83341 -0.79324 -0.77498 -0.76912 -0.76584 -0.75774 -0.75420 -0.74134 -0.74048 -0.73848 -0.73109 -0.72968 -0.72732 -0.72542 -0.72416 -0.69232 -0.68179 -0.67851 -0.66303 -0.66008 -0.65642 -0.65345 -0.65205 -0.63767 -0.60075 -0.59931 -0.59417 -0.59023 -0.58919 -0.58584 -0.58219 -0.57923 -0.57591 -0.56471 -0.56155 -0.54802 -0.54644 -0.54046 -0.52884 -0.52049 -0.50700 -0.49523 -0.49409 -0.49078 -0.48248 -0.48085 -0.47802 -0.46812 -0.46471 -0.44694 -0.44370 -0.43895 -0.43814 -0.43738 -0.43463 -0.43393 -0.43119 -0.43021 -0.42640 -0.42511 -0.42175 -0.41954 -0.41875 -0.41677 -0.40977 -0.40853 -0.40624 -0.40503 -0.40191 -0.40134 -0.39898 -0.39771 -0.39622 -0.39561 -0.39452 -0.39315 -0.38926 -0.38847 -0.38807 -0.38607 -0.38507 -0.38295 -0.37967 -0.37685 -0.37301 -0.36861 -0.36738 -0.36321 -0.36181 -0.35459 -0.35339 -0.34984 -0.34886 -0.34631 -0.34224 -0.33715 -0.33332 -0.33004 -0.32895 -0.32777 -0.32636 -0.32548 -0.32354 -0.32305 -0.32163 -0.31909 -0.31843 -0.31493 -0.31154 -0.30252 -0.29739 -0.28715 -0.28474 -0.26591 -0.26319 -0.26202 -0.25532 -0.25475 -0.25272 -0.25013 -0.24470 -0.24454 -0.24129 -0.23735 -0.23540 -0.23387 -0.23252 -0.22112 -0.21592 -0.20956</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="4432">-0.10643 -0.09739 -0.08036 -0.07507 -0.06355 -0.05760 -0.05570 -0.05234 -0.04976 -0.04792 -0.04641 -0.04305 -0.04237 -0.03843 -0.02777 -0.01878 -0.01758 -0.00427 -0.00245 0.01074 0.01239 0.01551 0.02148 0.02339 0.02577 0.02696 0.03197 0.03233 0.03676 0.03809 0.04024 0.04348 0.04410 0.04633 0.04861 0.05062 0.05222 0.05399 0.05624 0.05681 0.06075 0.06146 0.06434 0.06651 0.06747 0.06830 0.06957 0.07105 0.07222 0.07614 0.07689 0.07996 0.08071 0.08473 0.08595 0.08688 0.08847 0.08989 0.09060 0.09371 0.09445 0.09584 0.09996 0.10079 0.10232 0.10372 0.10497 0.10733 0.10830 0.11148 0.11272 0.11408 0.11661 0.11802 0.11900 0.12019 0.12110 0.12326 0.12519 0.12647 0.12822 0.12872 0.13019 0.13359 0.13425 0.13519 0.13800 0.14080 0.14177 0.14376 0.14434 0.14562 0.14925 0.15260 0.15391 0.15471 0.15532 0.15891 0.16124 0.16203 0.16267 0.16460 0.16697 0.16791 0.16995 0.17233 0.17326 0.17423 0.17642 0.17860 0.17933 0.18048 0.18214 0.18516 0.18658 0.18880 0.19084 0.19194 0.19364 0.19450 0.19665 0.19780 0.19932 0.20068 0.20375 0.20491 0.20527 0.20641 0.20815 0.21033 0.21210 0.21317 0.21509 0.21734 0.21750 0.21867 0.22031 0.22099 0.22149 0.22325 0.22378 0.22567 0.22616 0.22877 0.22935 0.23037 0.23261 0.23293 0.23536 0.23647 0.23681 0.23719 0.24008 0.24156 0.24371 0.24463 0.24630 0.24673 0.24876 0.24973 0.25152 0.25164 0.25268 0.25377 0.25469 0.25611 0.25805 0.25853 0.25989 0.26101 0.26169 0.26247 0.26318 0.26478 0.26683 0.26870 0.26948 0.27049 0.27099 0.27237 0.27410 0.27576 0.27630 0.27686 0.27754 0.27889 0.28077 0.28270 0.28331 0.28515 0.28610 0.28714 0.28726 0.28981 0.29049 0.29177 0.29297 0.29415 0.29488 0.29543 0.29674 0.29843 0.29892 0.30126 0.30286 0.30387 0.30488 0.30567 0.30718 0.30885 0.31011 0.31108 0.31333 0.31401 0.31588 0.31738 0.31870 0.32034 0.32163 0.32267 0.32330 0.32724 0.32759 0.32880 0.32986 0.33056 0.33241 0.33438 0.33575 0.33695 0.33860 0.34197 0.34279 0.34343 0.34702 0.34777 0.34847 0.34925 0.35194 0.35257 0.35463 0.35727 0.35729 0.36037 0.36089 0.36333 0.36501 0.36623 0.36756 0.36890 0.37146 0.37174 0.37285 0.37513 0.37627 0.37758 0.37902 0.38147 0.38307 0.38362 0.38577 0.38603 0.38801 0.39044 0.39151 0.39244 0.39540 0.39579 0.39701 0.39834 0.40064 0.40283 0.40405 0.40661 0.40744 0.40965 0.41118 0.41143 0.41311 0.41447 0.41534 0.41710 0.41889 0.42236 0.42297 0.42437 0.42546 0.42565 0.42838 0.43038 0.43129 0.43303 0.43528 0.43675 0.43888 0.44151 0.44267 0.44486 0.44816 0.44890 0.44901 0.45097 0.45186 0.45559 0.45700 0.45781 0.45976 0.46010 0.46311 0.46429 0.46704 0.46906 0.47230 0.47311 0.47493 0.47739 0.47893 0.48151 0.48193 0.48400 0.48466 0.48637 0.48771 0.49114 0.49341 0.49542 0.49619 0.49818 0.49849 0.50081 0.50255 0.50346 0.50639 0.50683 0.50875 0.51015 0.51222 0.51298 0.51533 0.51820 0.51904 0.52200 0.52259 0.52440 0.52938 0.53060 0.53102 0.53314 0.53441 0.53640 0.53853 0.53981 0.54120 0.54198 0.54495 0.54627 0.54773 0.54899 0.54997 0.55191 0.55451 0.55561 0.55731 0.55835 0.55905 0.56210 0.56340 0.56496 0.56826 0.56875 0.56915 0.57170 0.57328 0.57425 0.57679 0.57868 0.57977 0.58185 0.58253 0.58545 0.58818 0.58843 0.58968 0.59187 0.59499 0.59615 0.59716 0.59853 0.60015 0.60288 0.60438 0.60541 0.60854 0.61025 0.61038 0.61245 0.61400 0.61774 0.61895 0.62045 0.62234 0.62383 0.62647 0.62863 0.63061 0.63172 0.63268 0.63506 0.63715 0.63902 0.64105 0.64131 0.64201 0.64571 0.64684 0.64945 0.64961 0.65105 0.65391 0.65527 0.65766 0.65931 0.66234 0.66326 0.66492 0.66608 0.66949 0.67073 0.67252 0.67387 0.67470 0.67887 0.68042 0.68299 0.68359 0.68671 0.68878 0.68968 0.69134 0.69206 0.69527 0.69632 0.69822 0.69940 0.70055 0.70249 0.70506 0.70528 0.70640 0.70882 0.70999 0.71313 0.71395 0.71547 0.71637 0.71928 0.71975 0.72110 0.72228 0.72533 0.72675 0.72792 0.72981 0.73216 0.73491 0.73567 0.73627 0.73758 0.73964 0.74127 0.74208 0.74356 0.74424 0.74620 0.75045 0.75173 0.75382 0.75506 0.75567 0.75704 0.75879 0.76180 0.76397 0.76471 0.76648 0.76919 0.76999 0.77157 0.77393 0.77494 0.77592 0.77755 0.77936 0.77989 0.78200 0.78290 0.78523 0.78655 0.78828 0.79049 0.79119 0.79522 0.79615 0.79643 0.79799 0.79889 0.80072 0.80328 0.80580 0.80677 0.80875 0.81101 0.81326 0.81345 0.81437 0.81540 0.81794 0.81946 0.81965 0.82087 0.82172 0.82377 0.82616 0.82741 0.82811 0.83003 0.83071 0.83207 0.83293 0.83400 0.83596 0.83775 0.83912 0.84038 0.84297 0.84463 0.84508 0.84682 0.84811 0.84980 0.85101 0.85199 0.85333 0.85581 0.85751 0.85820 0.86022 0.86055 0.86180 0.86438 0.86669 0.86691 0.86781 0.86959 0.87050 0.87294 0.87506 0.87639 0.87806 0.87855 0.88008 0.88252 0.88349 0.88537 0.88616 0.88682 0.88842 0.89110 0.89284 0.89403 0.89476 0.89629 0.89797 0.90031 0.90117 0.90206 0.90408 0.90495 0.90660 0.90861 0.90961 0.91300 0.91346 0.91535 0.91662 0.91951 0.92094 0.92186 0.92385 0.92497 0.92757 0.92813 0.93003 0.93233 0.93355 0.93411 0.93602 0.93689 0.93789 0.93985 0.94019 0.94311 0.94466 0.94648 0.94857 0.95106 0.95367 0.95546 0.95765 0.95861 0.96169 0.96209 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385.04640</array>
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               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="104">C C C C C C H C H H H C H H H C C H H C H H H H N N C C H C C H H H C C C H H H H C C H H H Ir H H C P C C C C C C C C C C H C H C H C H C H C H C H H C H H C H H H H H C C C H C H H C C C C H C H C H H H N N</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
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                        <list dictRef="g:archive1">
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                           <formula concise="C 49.0 H 49.0 Ir 1.0 N 4.0 P 1.0" formalCharge="0">
                              <atomArray count="49.0 49.0 1.0 4.0 1.0" elementType="C H Ir N P"/>
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                           <scalar dataType="xsd:string" dictRef="cc:jobname">QSB14101</scalar>
                           <scalar dataType="xsd:date">2024-10-22T00:00:00.000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:title">[Ir(H)2(PhPm)(IMes)(PPh3)] Ph up</scalar>
                        <list dictRef="cc:molecule">
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                              <scalar dataType="xsd:string" dictRef="x:formalCharge">1</scalar>
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                           <scalar dataType="xsd:string">RMSD=2.254e-09</scalar>
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                           <scalar dataType="xsd:string">PG=C01 [X(C49H49Ir1N4P1)]</scalar>
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