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               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,28=1,33=2,42=6,50=1/1,2</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">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C42H60N3O10(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C42H60N3O10)]</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   339</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1125</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1125</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1960</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1125</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">8470.9667876435</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">115</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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="-1.985393" y3="3.687451" z3="-0.257781">
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                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="-1.986985" y3="2.640642" z3="0.929524">
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                              </property>
                           </atom>
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                           </atom>
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0.73369 0.73586 0.73700 0.73800 0.74205 0.74570 0.74725 0.74973 0.75245 0.75362 0.75706 0.75983 0.76340 0.76548 0.76987 0.77237 0.77475 0.77723 0.78033 0.78144 0.78193 0.78821 0.79119 0.79356 0.79746 0.79975 0.80051 0.80304 0.80532 0.80647 0.80841 0.80894 0.81207 0.81294 0.81698 0.82003 0.82338 0.82565 0.82692 0.83265 0.83727 0.83942 0.84222 0.84326 0.84515 0.84979 0.85233 0.85452 0.85933 0.86161 0.86379 0.86710 0.86971 0.87327 0.87711 0.87990 0.88107 0.88455 0.88874 0.88988 0.89461 0.89637 0.89794 0.90369 0.90665 0.91212 0.91471 0.91833 0.92441 0.93022 0.93180 0.93530 0.93948 0.93995 0.94717 0.94916 0.95244 0.95849 0.96594 0.97191 0.97478 0.97803 0.98596 0.98895 0.99065 0.99494 0.99719 1.00610 1.01014 1.01355 1.01617 1.02116 1.02605 1.03169 1.03371 1.03709 1.04248 1.05508 1.05769 1.06470 1.06759 1.07033 1.07462 1.07802 1.08421 1.08864 1.09449 1.09750 1.10065 1.10691 1.11157 1.12027 1.12268 1.12398 1.13072 1.13339 1.13504 1.14485 1.14887 1.15739 1.16202 1.17729 1.17969 1.18300 1.18830 1.19023 1.19385 1.19728 1.20073 1.21323 1.22262 1.22915 1.23166 1.24052 1.24265 1.25409 1.25730 1.25842 1.25993 1.26783 1.27873 1.28311 1.28727 1.29475 1.29741 1.30381 1.30959 1.31859 1.32024 1.32439 1.33041 1.33517 1.34247 1.35198 1.35554 1.36394 1.36607 1.36739 1.37063 1.37236 1.37616 1.37831 1.38384 1.38694 1.39101 1.40027 1.40758 1.40876 1.42008 1.42754 1.43119 1.43782 1.44076 1.44247 1.44718 1.45241 1.46107 1.46149 1.46692 1.46980 1.47719 1.48251 1.48879 1.49565 1.49848 1.50277 1.50950 1.51671 1.51800 1.52300 1.52714 1.53313 1.53930 1.54307 1.54780 1.55068 1.56573 1.57073 1.57679 1.58363 1.59312 1.59780 1.60233 1.60477 1.60991 1.62314 1.62920 1.63337 1.63646 1.64028 1.64609 1.64734 1.65345 1.65717 1.66163 1.66935 1.67031 1.67551 1.68338 1.69117 1.69539 1.69703 1.69829 1.70160 1.70471 1.70979 1.71386 1.71792 1.71828 1.72342 1.72718 1.73450 1.73599 1.74275 1.74378 1.74792 1.75081 1.75258 1.75331 1.76042 1.76393 1.76910 1.77234 1.77322 1.77507 1.77918 1.78332 1.78754 1.79147 1.79267 1.79682 1.79989 1.80239 1.80353 1.80559 1.81124 1.81425 1.81657 1.81882 1.82302 1.82554 1.82893 1.83054 1.83346 1.83595 1.84006 1.84105 1.84744 1.84766 1.84965 1.85215 1.85510 1.86430 1.86498 1.86894 1.87121 1.87182 1.87506 1.87717 1.88141 1.88221 1.88534 1.88720 1.89006 1.89419 1.90058 1.90343 1.90551 1.91032 1.91493 1.91862 1.92262 1.92559 1.92824 1.92901 1.93525 1.93660 1.94088 1.94491 1.95001 1.95191 1.95349 1.95660 1.95860 1.96349 1.96721 1.97525 1.97580 1.97780 1.97948 1.98220 1.98512 1.98818 1.98997 1.99104 1.99589 2.00033 2.00250 2.00415 2.00810 2.01156 2.01238 2.01590 2.02135 2.02443 2.02929 2.03191 2.04029 2.04165 2.04433 2.04566 2.04798 2.04963 2.05159 2.05581 2.05678 2.06098 2.06497 2.06564 2.06948 2.07245 2.07642 2.07938 2.08760 2.08877 2.09086 2.09514 2.09923 2.10196 2.10444 2.11371 2.11663 2.12070 2.12472 2.13080 2.13150 2.14101 2.14522 2.15095 2.15379 2.15573 2.15951 2.16412 2.17560 2.18192 2.18601 2.18745 2.19134 2.19285 2.20039 2.20458 2.20550 2.21111 2.21427 2.21590 2.22173 2.22581 2.22769 2.23242 2.23802 2.24184 2.24631 2.24794 2.25232 2.25636 2.26107 2.26813 2.27451 2.27804 2.28293 2.28753 2.29065 2.29476 2.29694 2.29971 2.30564 2.30774 2.31656 2.31941 2.32184 2.32420 2.32649 2.33580 2.34311 2.34483 2.35065 2.35099 2.35657 2.36292 2.36417 2.36777 2.37029 2.37709 2.38271 2.39152 2.40059 2.40289 2.40442 2.41206 2.41282 2.41778 2.41990 2.42095 2.43544 2.44039 2.44298 2.44636 2.45289 2.45845 2.46076 2.46312 2.46853 2.47435 2.48061 2.48206 2.48676 2.49134 2.49463 2.49680 2.50195 2.50649 2.50989 2.51511 2.52238 2.52829 2.53190 2.53516 2.53880 2.54331 2.54984 2.55182 2.55397 2.55922 2.56238 2.56502 2.57260 2.57299 2.58113 2.58249 2.58482 2.58904 2.59395 2.59854 2.60122 2.60813 2.61174 2.61328 2.61822 2.62325 2.62653 2.62993 2.63467 2.63665 2.63790 2.64758 2.65110 2.65153 2.65549 2.65895 2.66033 2.66350 2.66840 2.67072 2.67399 2.67871 2.68130 2.68382 2.68497 2.68607 2.69305 2.69363 2.70100 2.70455 2.70843 2.70891 2.71544 2.71841 2.72354 2.72751 2.73018 2.73404 2.74025 2.74233 2.74386 2.74899 2.75284 2.75662 2.75892 2.76765 2.76956 2.77454 2.78064 2.78461 2.79063 2.79327 2.79852 2.79920 2.80866 2.81119 2.81389 2.81594 2.82147 2.82480 2.82874 2.83201 2.83576 2.83717 2.83831 2.84183 2.84776 2.85010 2.85346 2.85955 2.86402 2.87287 2.87570 2.88176 2.88393 2.88658 2.89374 2.90002 2.90429 2.91138 2.92702 2.93077 2.94047 2.95333 2.96106 2.96979 2.97756 2.97964 2.99227 2.99994 3.00393 3.01003 3.01337 3.01492 3.03069 3.05085 3.06311 3.07511 3.08767 3.09076 3.09465 3.10274 3.12158 3.12438 3.13658 3.14258 3.14977 3.15729 3.15989 3.16797 3.17538 3.18233 3.18438 3.18589 3.19487 3.20026 3.20783 3.22859 3.23131 3.24070 3.25609 3.27197 3.27641 3.28622 3.28995 3.29475 3.30191 3.31191 3.31615 3.31943 3.31988 3.32615 3.33268 3.33724 3.34992 3.36093 3.36570 3.37438 3.37910 3.38884 3.39076 3.39326 3.39748 3.39996 3.40230 3.40646 3.40995 3.41431 3.41662 3.42768 3.42989 3.43404 3.43892 3.44449 3.44858 3.46622 3.46823 3.48315 3.49898 3.50612 3.52334 3.55568 3.65155 3.81617 3.88001 3.96862 4.00374 4.01415 4.02998 4.04745 4.06434 4.07119 4.07349 4.09404 4.09958 4.11177 4.13889 4.14467 4.17638 4.20452 4.21266 4.21970 4.22949 4.25327 4.27719 4.28145 4.28663 4.32134 4.32809 4.33259 4.34264 4.37057 4.38922 4.40193 4.41205 4.41939 4.42541 4.44567 4.47090 4.48836 4.49743 4.50809 4.52372 4.54700 4.56237 4.57343 4.60199 4.61570 4.64792 4.64991 4.66309 4.66780 4.70273 4.73485 4.77929 4.80664 4.83092 4.83996 4.86316</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">202 203 204 205 206 207 208 209 210 211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="10">O|O|O|O|O|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="10">-0.30992 -0.29941 -0.29522 -0.28233 -0.26622 -0.11737 -0.10230 -0.09689 -0.08902 -0.08138</array>
                        <matrix cols="10" dataType="xsd:double" dictRef="g:orbitalcoeff" rows="3">-0.00208 -0.00370 -0.00026 0.00030 -0.00022 -0.00023 -0.00107 -0.00098 -0.00021 -0.00010 0.00773 0.00658 0.00025 -0.00039 -0.00005 0.00044 0.00096 0.00347 0.00144 0.00086 0.03010 -0.03831 -0.00026 -0.00175 0.00019 0.00053 0.00082 0.00341 0.00261 0.00029</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="11">1   C  1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="11">1.99305 0.69768 0.59374 0.72562 0.66802 0.51161 0.15675 0.19103 0.18475 0.00129 0.00029</matrix>
                  </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="115">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="115">C C C C C C C C C C N C O O C O C C C O C N C C N O O C O O C C C C O C C C O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="115">0.239939 0.040831 0.437180 0.625746 0.485981 -0.219275 0.129221 0.155878 0.761142 -0.122626 -0.564760 -0.145108 -0.496241 -0.499331 0.419532 -0.521765 -0.017976 0.284166 0.140264 -0.492838 -0.113486 -0.508524 -0.190087 -0.191667 -0.443189 -0.474288 -0.484469 0.150464 -0.497468 -0.464488 0.131422 0.224464 -0.141338 -0.104264 -0.525960 -0.097610 0.106165 0.075978 -0.534113 -0.335635 -0.323975 -0.359154 -0.356058 -0.334463 -0.204805 -0.322884 0.016953 -0.209415 -0.213563 -0.130685 -0.328583 -0.076878 -0.328455 -0.088134 -0.090445 0.148616 0.077617 0.158227 0.151577 0.112686 0.130535 0.277108 0.131982 0.134181 0.155783 0.103142 0.110429 0.122423 0.138502 0.128957 0.103506 0.093263 0.096511 0.323415 0.081852 0.078717 0.128796 0.129737 0.136808 0.140636 0.132890 0.139977 0.111695 0.122144 0.139969 0.138812 0.113281 0.108453 0.113443 0.122114 0.107245 0.122346 0.120996 0.130363 0.114280 0.096463 0.101072 0.120759 0.177851 0.182760 0.184553 0.182615 0.186314 0.185063 0.089826 0.123970 0.133435 0.149864 0.108061 0.132910 0.105526 0.094258 0.098292 0.100814 0.341256</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </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">202 203 204 205 206 207 208 209 210 211</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">-0.309923 -0.299410 -0.295216 -0.282327 -0.266218 -0.117366 -0.102298 -0.096885 -0.089017 -0.081378</array>
                        <array dataType="xsd:double" dictRef="g:kineticener" size="10">2.061058 2.214401 1.878922 1.212343 1.252308 1.259589 1.459308 1.804854 1.970238 1.296095</array>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.529318021454D+03</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">39.0684 -10.3466 0.1514</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">40.4156</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.7261 -299.7239 -311.3059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.5973 -20.1250 14.9805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">192.5259 -90.4720 -102.0539 -40.5973 -20.1250 14.9805</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2687.9526 -30.1012 17.0532 116.0655 -602.6096 -194.4868 120.3196 -37.4385 -26.5231 -72.4830</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15081.4240 -12328.7385 -6182.2802 -2013.4611 -819.1462 -753.6243 -97.1410 -135.8056 224.0782 -7671.4865 -7236.5319 -3201.1787 723.3163 130.9577 -178.7663</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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</module>
