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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters2">
                  <list cmlx:templateRef="scf">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">7.58000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">3.18000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">5080.76190270</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">15940.59252038</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Tetrahydrofuran</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="N" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Nitrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Cu" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Copper</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="F" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Fluorine</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-1" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="C-2" id="a1">
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Carbon</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">DZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="436" startLine="434">
                     <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="440" startLine="438">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="461" startLine="442">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Method FIRE</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         215 216 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         215 220 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         216 217 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         217 218 1.5</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         217 222 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 223 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 224 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         220 225 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         221 237 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         221 238 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         221 239 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 226 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 227 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         222 228 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 235 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         225 236 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 232 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 233 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         227 234 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 229 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 230 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         228 231 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Constraints</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    FixedRegion Region_1</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Type DZP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Core Small</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        GGA BP86</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        DISPERSION Grimme3</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Solvation</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Surf Delley</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Solv name=Tetrahydrofuran cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C-Mat POT</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        SCF VAR ALL </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    NumericalQuality Good</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <molecule id="finalization">
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                        y3="2.742748"
                        z3="7.225776"/>
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                        y3="1.406367"
                        z3="7.053281"/>
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                        z3="6.255369"/>
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                        y3="4.830766"
                        z3="7.246398"/>
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                        y3="5.353617"
                        z3="7.338081"/>
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                        x3="5.239894"
                        y3="1.104607"
                        z3="7.280197"/>
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                        z3="2.598867"/>
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                        z3="6.218178"/>
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                        z3="8.394460"/>
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                        id="a23"
                        x3="4.008374"
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                        z3="5.801906"/>
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                        z3="3.786168"/>
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                        y3="-0.187694"
                        z3="3.166703"/>
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                        y3="0.760779"
                        z3="4.487649"/>
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                        id="a27"
                        x3="-3.967405"
                        y3="3.975736"
                        z3="5.568346"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.234662"
                        y3="-4.619750"
                        z3="5.558325"/>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="239">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="239">C C C N Cu C F C H F F H F F F C C C C C C C C H C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C H H C C N H H H H H H H H H H H H H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="239">0.11104862 0.00432435 0.10603569 -0.32005386 0.68797422 0.59803458 -0.26642078 0.59785345 -0.09353114 -0.26391695 -0.25913830 -0.04243125 -0.27675167 -0.27366148 -0.25060891 0.05368234 0.00894335 0.00945624 0.04001483 0.11543087 0.03899878 0.11994305 0.03909529 -0.06947488 0.20565003 -0.09249641 -0.05945616 -0.06167263 -0.04447558 0.06108324 0.06098676 -0.05412639 -0.00498874 -0.00881785 -0.00916631 -0.00377612 -0.00956674 -0.00881687 -0.00981214 -0.00884518 -0.00905299 -0.00442187 -0.00631107 -0.01000784 0.06061482 -0.00337682 -0.00767794 -0.01130680 0.05800489 0.00038090 0.05505633 0.06176804 -0.04451616 0.06095150 -0.00122253 -0.04662664 0.00198427 0.05558353 -0.04600034 0.05883971 -0.04325834 -0.04445812 0.00167733 0.06424328 0.00165672 0.05324070 -0.04452333 -0.00106161 0.05483433 -0.00142015 -0.01130719 -0.00352592 0.05931576 0.00228366 0.00961228 0.06929485 -0.00081076 -0.04423257 -0.04250357 0.05805601 -0.00049253 -0.04223895 -0.00022471 -0.00239098 0.00083247 -0.00058759 -0.04351140 -0.01062444 0.06190961 -0.00979553 -0.04460979 0.00707823 0.05753225 -0.04314637 0.05769029 0.06884190 0.05892191 0.06481991 -0.01042426 -0.04451691 -0.00742911 -0.00629369 -0.01208915 -0.04299761 -0.04272110 -0.00138877 0.06048965 0.05964261 -0.00640444 -0.00983319 -0.04405385 0.06185190 0.05730550 -0.01011944 -0.04580822 -0.00998772 -0.04697612 -0.04340346 0.05876506 -0.04447914 -0.00211003 0.05858470 0.06165675 0.06105655 0.00454182 0.00416168 0.00439566 -0.00409980 0.00335903 0.05868950 -0.00743791 -0.00818682 0.05727040 -0.00158399 -0.00373062 -0.00802857 0.05417451 -0.04373698 -0.00790230 -0.00892976 -0.04421736 -0.04384274 -0.00874349 -0.00774495 -0.04142003 -0.04866278 -0.00445416 -0.00508922 -0.00076275 0.05495410 -0.00881928 0.06120959 -0.04387439 -0.04443443 0.06048717 0.00100323 -0.04430801 0.05662283 0.06110923 -0.01065260 0.00576875 -0.00229131 -0.00844063 0.00012622 0.00229116 -0.00613831 0.00439977 0.00003748 -0.00600753 0.00060534 -0.00081476 -0.00183792 -0.00579316 0.05939938 -0.01019802 -0.00134893 -0.00856407 -0.01092180 -0.00791294 -0.00292440 -0.00050271 -0.00732542 -0.04463077 -0.04505885 -0.04559866 -0.04655718 -0.04417753 -0.04482018 -0.04431372 -0.04484012 0.20024380 -0.06243231 -0.08112214 0.21547620 0.20991799 -0.29651050 -0.09554229 -0.09618182 -0.06590157 -0.09412380 -0.10229418 -0.09436615 -0.07260695 -0.06922258 -0.06808408 -0.10596012 -0.06942148 -0.07698988 -0.09091712 -0.09395783 -0.05907753 -0.10153891 0.04132357 0.04435057 0.00735619 0.07300276 0.00489656 0.04565774 -0.06765494 0.11763433 -0.00274055 0.11182868 0.20333688 -0.08099454 0.20802251 -0.10253962 0.21316092 0.21442733 -0.06986010 -0.06922407 -0.07486449 -0.07002240 -0.06687764 -0.07688281 -0.08941943 -0.07133123 0.01324922 0.05528433 0.04192196</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="239">0.10910699 -0.03465528 0.11364401 -0.31279062 0.37209560 0.60893090 -0.24156334 0.58804696 -0.06513636 -0.23504688 -0.23987562 -0.01566088 -0.23159918 -0.23859481 -0.23029890 0.06951591 0.00864619 0.00435327 0.02196042 0.11481861 0.01655369 0.10606460 0.00976004 -0.04863152 0.19626252 -0.06966495 -0.03808225 -0.04263510 -0.01052105 0.03344851 0.03343106 -0.01889998 -0.01054224 -0.00909886 -0.00940397 -0.01001303 -0.00954982 -0.00896553 -0.00988689 -0.00908897 -0.00926381 -0.01031680 -0.01167846 -0.01034679 0.03307908 -0.01016602 -0.00754192 -0.01149150 0.03023173 -0.01001149 0.03327195 0.03511187 -0.01471649 0.03463405 -0.01446009 -0.01279281 -0.00516829 0.03190106 -0.01209787 0.03129679 -0.01328855 -0.01039004 -0.01075219 0.02476495 -0.00738205 0.02926927 -0.01063024 -0.01388113 0.03215328 -0.00861442 -0.01150581 -0.01029579 0.03136914 -0.01274236 -0.01462622 0.03540739 -0.00950575 -0.01048690 -0.00899277 0.03550514 -0.00794765 -0.00976788 -0.00780536 -0.01193636 -0.01713931 -0.00811776 -0.01338936 -0.01035363 0.03512300 -0.00926109 -0.01077055 -0.01169458 0.03061847 -0.01246826 0.03067649 0.03983016 0.03113560 0.03547845 -0.01016861 -0.01080120 -0.00730969 -0.01272371 -0.01243370 -0.01175163 -0.01146457 -0.00797037 0.03400187 0.03220184 -0.00635237 -0.00917586 -0.01360402 0.03580963 0.03046342 -0.01036476 -0.01294411 -0.01017595 -0.01456272 -0.01259166 0.03100012 -0.00989952 -0.00874292 0.03257470 0.03499469 0.03365461 -0.01712196 -0.01928346 -0.01758472 -0.00869400 -0.01622007 0.03266398 -0.00757078 -0.00815103 0.03476428 -0.00875165 -0.00942023 -0.00872503 0.03165749 -0.01299668 -0.00850356 -0.00860147 -0.01515963 -0.01339783 -0.00872322 -0.00814282 -0.00521940 -0.01436701 -0.00954956 -0.01044877 -0.00825607 0.03232559 -0.00894310 0.03391187 -0.01365719 -0.01422211 0.03612638 -0.00735858 -0.01438597 0.03374507 0.03351184 -0.01069379 -0.01233102 -0.01113039 -0.00835830 -0.00609104 -0.01764448 -0.00647666 -0.01794634 -0.01426242 -0.01133207 -0.01690738 -0.01139410 -0.01005399 -0.01073525 0.03184607 -0.01039281 -0.00788876 -0.00847062 -0.01092365 -0.00990570 -0.01225052 -0.01110801 -0.00826612 -0.00945964 -0.00954969 -0.00770240 -0.01272090 -0.01395131 -0.01436221 -0.01416275 -0.01438663 0.19639040 -0.03885151 -0.06122625 0.18099277 0.18498811 -0.29425448 -0.05564284 -0.06970960 -0.05133127 -0.04806091 -0.09445807 -0.06476220 -0.06844389 -0.05527579 -0.05717309 -0.11208089 -0.04399819 -0.06878971 -0.04804182 -0.06801176 -0.03562298 -0.09033806 0.01012763 0.02660224 0.00345677 0.08669157 0.00159418 0.02122892 -0.04662148 0.10527081 -0.37976175 0.10466816 0.19982135 -0.05200680 0.19785829 -0.09061176 0.17758906 0.18163433 -0.05571933 -0.05306348 -0.06777010 -0.05969163 -0.04902157 -0.06522482 -0.05406582 -0.05395090 0.16249322 0.21937350 0.21140739</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="239">0.11734737 -0.29649547 0.11167072 -0.25539805 0.41230676 0.61881785 -0.23467100 0.59042124 -0.06412476 -0.20552856 -0.23056837 0.09772388 -0.22090863 -0.23280238 -0.20618159 0.07607550 0.01941826 0.02741349 -0.17744821 0.14478692 -0.18809305 0.16931482 -0.21577248 0.08291043 0.19096168 -0.05975404 0.13270015 0.14880544 0.18827712 -0.19502372 -0.19394851 0.07052042 0.01153662 -0.00240738 -0.00211497 0.01263064 -0.00818032 -0.00701452 -0.00759392 -0.00640937 -0.00216494 0.01133238 0.01172248 -0.00256126 -0.19492571 0.03204819 -0.00402070 0.00159392 -0.19891210 0.01108430 -0.20610791 -0.19451326 0.18968793 -0.18446263 -0.00573992 0.19057857 0.01862248 -0.15412775 0.19150683 -0.19326990 0.19099516 0.18994692 -0.00229961 -0.21782689 0.00103086 -0.11370492 0.18825424 -0.00823177 -0.21366871 0.02960899 0.00160912 0.03190834 -0.19598926 0.00363648 0.00657312 -0.22176070 0.01444996 0.18848234 0.19401405 -0.20932740 0.02651058 0.20827211 0.02544666 -0.00112728 -0.00796550 0.02519716 0.18222926 -0.00189429 -0.19113381 -0.00283036 0.18768192 0.02218363 -0.20336413 0.18849573 -0.19540967 -0.18252849 -0.19267241 -0.18405237 -0.00172349 0.18725033 -0.00400816 0.01248469 0.00402535 0.19774371 0.19098661 0.03365137 -0.19486034 -0.20027201 -0.00446710 -0.00154629 0.18603971 -0.19820826 -0.20344194 -0.00555475 0.18339726 0.00210343 0.18417397 0.19578750 -0.19290018 0.18943124 0.02846291 -0.20250994 -0.16417032 -0.19522719 -0.00208432 -0.00271441 -0.01184094 0.01079588 -0.01442144 -0.20238888 -0.00293331 -0.00284382 -0.20895856 0.02941788 0.01146095 -0.00874527 -0.21456441 0.18298224 -0.00981105 -0.00791480 0.18778492 0.19323133 -0.00787619 -0.00308276 0.21810978 0.15329522 0.01265263 0.01135581 0.02561822 -0.21362301 -0.00243148 -0.19366684 0.18763714 0.18556470 -0.21431075 0.02421654 0.19001157 -0.21108219 -0.19403011 0.00251989 -0.01310027 -0.01141313 -0.00347439 -0.00184796 -0.00802677 -0.00536462 -0.01220224 -0.01177162 -0.00883670 -0.00751900 0.01145835 0.01015002 -0.00657493 -0.20628592 0.00132353 0.03196081 -0.00350138 0.00216520 -0.00286086 -0.00434215 -0.01043570 -0.00476599 0.19138206 0.18465917 0.19042844 0.18335521 0.18151480 0.19242928 0.18140855 0.19245958 0.17767139 0.12286129 -0.06250416 0.22040499 0.15422537 -0.24090291 -0.04129053 -0.07690610 -0.04754027 -0.06537132 -0.12272950 -0.02515410 -0.08585151 -0.05707615 -0.08298266 -0.12541090 -0.04869745 -0.04985206 -0.05245079 -0.05212558 0.12083842 -0.10939037 -0.18764135 -0.10025055 0.01779244 0.11757897 -0.02006598 -0.18680270 0.04290517 0.13200945 -0.52231897 0.14659198 0.18173380 -0.05801382 0.18880746 -0.10057059 0.17979158 0.18000438 -0.05474946 -0.04774175 -0.07512287 -0.05014689 -0.04951525 -0.08359144 -0.03018750 -0.06248388 0.21623117 0.27023719 0.25809462</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-1634.574285</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">1387.573206</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">171.481650</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-1605.992212</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.381196</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">-11.859564</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-1694.752390</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="239">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="239">C C C N Cu C F C H F F H F F F C C C C C C C C H C H H H H C C H C C C C C C C C C C C C C C C C C C C C H C C H C C H C H H C C C C H C C C C C C C C C C H H C C H C C C C H C C C H C C H C C C C C H C C C H H C C C C C H C C C H C H H C H C C C C C C C C C C C C C C C C C H C C H H C C H H C C C C C C H H C C H C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H C H H C C N H H H H H H H H H H H H H H H H C C C C C C H C N C C H C H C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="239">0.09308606 -0.02679899 0.08020761 -0.69735143 0.45623788 1.34556659 -0.44989592 1.36340478 0.09122509 -0.45277624 -0.45491509 0.12751169 -0.45229534 -0.45087776 -0.45959116 0.12718319 -0.02982744 -0.03357022 -0.03527339 -0.32747261 -0.03570350 -0.33495676 -0.03392967 0.07083137 -0.09184577 0.20264121 0.02759392 0.02393169 0.07993247 -0.00662211 -0.00157213 0.15377773 -0.05669038 -0.01383239 -0.01428689 -0.06273026 -0.01075719 -0.00755913 -0.01134674 -0.00856960 -0.01525159 -0.05883937 -0.06042734 -0.01187543 -0.00419203 -0.07956485 -0.00363743 -0.01260799 -0.01816930 -0.05929962 -0.00273598 -0.00028518 0.05931008 -0.00411474 -0.02815456 0.08489597 -0.04727051 -0.01106268 0.07440790 -0.00505553 0.05841994 0.07898021 -0.06217810 -0.02610110 -0.05177209 -0.03266337 0.07967848 -0.02253477 0.00511708 -0.06637921 -0.01265938 -0.07967754 -0.02648102 -0.06451486 -0.07329036 0.00168762 -0.05679018 0.07931277 0.06927647 0.00357036 -0.05423275 0.04324431 -0.05448730 -0.02459432 -0.02838482 -0.05570624 0.05869194 -0.01887043 -0.00557578 -0.01946414 0.07995595 -0.06718581 -0.01116519 0.06871676 -0.03153824 -0.00484760 -0.00790866 -0.01214263 -0.01895918 0.08016450 -0.00316813 -0.05859600 -0.02260337 0.05434619 0.06901028 -0.06497924 -0.01567281 -0.00831481 -0.00345515 -0.01942078 0.06792447 0.00744659 -0.01111654 -0.00581079 0.08525025 -0.01514901 0.08582100 0.05025679 -0.00810660 0.07985000 -0.06685780 -0.00685287 -0.00662309 -0.00433959 -0.03395131 -0.01852430 -0.02244807 -0.06418388 -0.02911789 -0.00680668 -0.01277635 -0.01381973 0.01720877 -0.06656755 -0.05704169 -0.01079431 0.00503239 0.06798305 -0.01122993 -0.00986997 0.05821271 0.06446551 -0.00895414 -0.01409934 0.05534285 0.09499444 -0.05671942 -0.05695309 -0.05589859 0.00101647 -0.01354348 -0.00557193 0.06758842 0.06721552 0.00928976 -0.05560836 0.05966141 0.00179862 -0.00504031 -0.01575147 -0.02286014 -0.02013087 -0.00408084 -0.04289374 -0.01697544 -0.00227300 -0.02323464 -0.02202344 -0.01648135 -0.02788649 -0.05895604 -0.05924239 -0.01733733 -0.02600274 -0.01254577 -0.07685846 -0.00422781 -0.01586355 -0.02327553 -0.01152377 -0.01597195 -0.01599570 0.07756315 0.07859365 0.08711896 0.08437396 0.06011749 0.06060695 0.05989994 0.06058666 -0.14231666 0.06598896 0.19726365 -0.07054562 -0.09522624 -0.64182771 0.10491718 0.08450940 0.04996223 0.11909043 0.10690545 0.09763363 0.03299964 0.04638382 0.05724810 0.12829275 0.04371835 0.03700417 0.09859356 0.07812928 0.06855610 0.15533224 -0.03584304 -0.03514371 -0.05955740 0.14804544 -0.07369816 -0.04066590 0.08076500 -0.30300658 -0.54345920 -0.36351468 -0.15700829 0.18850724 -0.11148678 0.22782420 -0.08544385 -0.04508141 0.07855178 0.03314348 0.03990940 0.03952640 0.06007191 0.06351225 0.11017084 0.04861680 0.32413895 0.23282688 0.22522448</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.10642106 -1.46995211 -0.11830083</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.474705</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">102.49999618 -15.45022245 -54.66732761 98.03435429 -32.12566635 -200.53435047</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.286</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">18</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">4.79 4.30 4.30 3.95 3.84 3.43 3.43 3.20 2.59 2.57 2.43 2.35 2.31 2.26 2.22 2.09 2.08 1.96 1.94 1.94 1.89 1.88 1.85 1.81 1.78 1.77 1.71 1.68 1.63 1.44 1.43 1.39 1.20 1.19 1.19 1.16 1.07 1.04 1.04 1.01</array>
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                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
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                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">19</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">6.38 6.25 5.27 4.66 3.83 3.73 3.24 3.22 3.07 2.50 2.27 2.23 2.23 2.09 2.06 1.98 1.89 1.86 1.85 1.80 1.80 1.77 1.77 1.76 1.74 1.50 1.41 1.37 1.36 1.35 1.32 1.28 1.25 1.23 1.20 1.07 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">211 126 208 127 193 221 219 196 207 191 200 175 128 121 174 154 216 118 123 130 120 226 197 190 204 206 133 156 183 150 192 180 188 218 176 119 146 201</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.063</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">20</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">5.65 4.26 4.17 3.83 3.74 3.63 3.56 3.33 3.30 3.07 2.88 2.80 2.78 2.71 2.38 2.37 2.37 2.35 2.19 1.98 1.88 1.76 1.64 1.59 1.42 1.37 1.35 1.32 1.31 1.29 1.21 1.18 1.18 1.17 1.15 1.15 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091 -14.091</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">119 118 232 120 153 145 135 221 227 219 143 121 233 129 139 128 146 122 184 228 147 156 116 200 140 117 226 186 194 160 154 141 218 138 193 127 152 224</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2 C-2</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">21</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">4.43 3.85 3.54 3.41 3.20 3.12 3.11 3.07 3.05 2.95 2.95 2.80 2.49 2.38 2.29 2.18 2.17 2.06 1.97 1.96 1.89 1.86 1.80 1.68 1.62 1.62 1.61 1.57 1.54 1.54 1.49 1.49 1.46 1.42 1.41 1.37 1.27 1.22 1.20 1.19 1.12 1.04 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
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</module>
