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            <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="3">/usr/local/g16/l1.exe "/home/student/Silvia/nanchangmycin_-1/geom/Gau-1795934.inp" -scrdir="/home/student/Silvia/nanchangmycin_-1/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</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">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
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                        <array dataType="xsd:double" dictRef="cc:distance" size="143">1.4617 1.4676 1.4552 1.4448 1.4605 1.4566 1.4589 1.4637 1.4524 1.4514 1.4646 1.4644 1.4422 1.0351 1.4396 1.0336 1.4602 1.4645 1.4441 1.0354 1.4577 1.4519 1.2277 1.2265 1.2246 1.5602 1.5565 1.5782 1.5458 1.1169 1.538 1.5473 1.1121 1.5515 1.5476 1.527 1.5462 1.1119 1.5241 1.1184 1.5232 1.5554 1.1159 1.1092 1.1157 1.1078 1.1149 1.5222 1.5469 1.5131 1.1139 1.1158 1.1127 1.1148 1.5521 1.1153 1.5277 1.1076 1.113 1.5401 1.5319 1.1171 1.1137 1.1136 1.1138 1.1083 1.1094 1.1144 1.1129 1.1092 1.1137 1.5441 1.1164 1.5573 1.5606 1.1184 1.5397 1.1149 1.5492 1.1155 1.1161 1.5602 1.5388 1.1134 1.5405 1.5355 1.5329 1.1084 1.1077 1.1133 1.1141 1.5374 1.1124 1.113 1.1092 1.1136 1.1143 1.1133 1.1129 1.1138 1.1128 1.5387 1.1124 1.1133 1.1141 1.1113 1.1123 1.3658 1.0902 1.5433 1.1143 1.1148 1.5521 1.5329 1.115 1.1199 1.4951 1.5133 1.1138 1.1121 1.1131 1.5329 1.1143 1.1139 1.1123 1.5508 1.5435 1.1158 1.1141 1.1132 1.1144 1.5474 1.115 1.1165 1.1126 1.1096 1.1126 1.5373 1.5128 1.1134 1.1136 1.1141 1.1133</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="431">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="431">16 16 16 15 15 15 21 21 21 15 15 15 24 24 24 18 18 18 34 34 34 24 24 24 41 41 41 20 20 20 38 38 38 27 27 27 109 109 109 113 113 113 49 49 49 41 41 41 119 119 119 56 56 56 50 50 50 1 1 1 2 2 2 19 19 19 1 1 1 2 2 2 17 17 17 1 1 1 22 22 22 62 62 62 1 1 1 18 18 18 62 62 62 15 15 15 30 30 30 63 63 63 15 15 15 20 20 20 63 63 63 3 3 3 16 16 16 31 31 31 3 3 3 16 16 16 25 25 25 15 15 15 32 32 32 64 64 64 15 15 15 23 23 23 64 64 64 5 5 5 17 17 17 65 65 65 2 2 2 27 27 27 66 66 66 2 2 2 23 23 23 66 66 66 3 3 3 4 4 4 28 28 28 3 3 3 4 4 4 26 26 26 18 18 18 71 71 71 72 72 72 6 6 6 21 21 21 75 75 75 24 24 24 76 76 76 77 77 77 27 27 27 40 40 40 78 78 78 27 27 27 36 36 36 78 78 78 7 7 7 28 28 28 88 88 88 4 4 4 39 39 39 89 89 89 4 4 4 35 35 35 89 89 89 33 33 33 34 34 34 90 90 90 29 29 29 91 91 91 92 92 92 36 36 36 43 43 43 93 93 93 36 36 36 38 38 38 93 93 93 6 6 6 8 8 8 37 37 37 34 34 34 47 47 47 94 94 94 34 34 46 46 94 94 5 5 5 9 9 9 98 98 98 41 41 41 107 107 107 108 108 108 39 39 114 114 45 45 45 115 115 115 116 116 116 9 9 9 52 52 52 117 117 117 9 9 9 50 50 50 117 117 117 47 47 54 54 47 47 47 53 53 53 12 12 12 51 51 51 53 53 53 58 58 58 126 126 126 53 53 53 57 57 57 126 126 126 55 55 55 130 130 130 131 131 131 57 57 57 61 61 61 135 135 135 57 57 60 60 135 135</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="431">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 51 51 51 51 51 51 51 51 51 51 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 57 57 57 57 57 57 57 57 57 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="431">15 15 15 16 16 16 15 15 15 21 21 21 18 18 18 24 24 24 24 24 24 34 34 34 20 20 20 41 41 41 27 27 27 38 38 38 33 33 33 38 38 38 41 41 41 49 49 49 44 44 44 50 50 50 56 56 56 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 51 51 51 51 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 52 52 52 52 52 52 52 52 52 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 61 61 61 61 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="431">2 17 19 18 22 62 1 17 19 23 27 66 16 25 31 4 26 28 3 26 28 35 39 89 17 22 65 9 45 98 21 29 75 8 37 44 28 35 88 6 37 44 5 45 98 50 52 117 38 105 106 48 49 118 127 128 129 20 30 63 20 30 63 20 30 63 23 32 64 23 32 64 23 32 64 3 25 31 3 25 31 3 25 31 20 67 68 20 67 68 20 67 68 5 22 65 5 22 65 5 22 65 79 80 81 79 80 81 79 80 81 26 71 72 26 71 72 26 71 72 82 83 84 82 83 84 82 83 84 21 69 70 21 69 70 21 69 70 85 86 87 85 86 87 85 86 87 16 67 68 16 67 68 16 67 68 19 69 70 19 69 70 19 69 70 6 29 75 6 29 75 6 29 75 25 73 74 25 73 74 25 73 74 33 76 77 33 76 77 33 76 77 24 73 74 24 73 74 24 73 74 36 40 78 36 40 78 36 40 78 7 35 88 7 35 88 7 35 88 37 91 92 37 91 92 37 91 92 95 96 97 95 96 97 95 96 97 34 42 90 34 42 90 34 42 90 33 42 90 33 42 90 33 42 90 46 47 94 46 47 94 46 47 94 99 100 101 99 100 101 99 100 101 38 43 93 38 43 93 38 43 93 6 8 44 6 8 44 6 8 44 102 103 104 102 103 104 102 103 104 10 105 106 10 105 106 10 105 106 110 111 112 110 111 112 110 111 112 51 114 51 114 51 114 48 107 108 48 107 108 48 107 108 50 115 116 50 115 116 50 115 116 53 54 53 54 11 49 118 11 49 118 11 49 118 11 48 118 11 48 118 11 48 118 120 121 122 120 121 122 120 121 122 12 55 12 55 123 124 125 123 124 125 57 58 126 57 58 126 59 130 131 59 130 131 59 130 131 132 133 134 132 133 134 132 133 134 60 61 135 60 61 135 60 61 135 136 137 138 136 137 138 136 137 138 13 14 13 14 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="431">157.9108 41.9478 -90.2015 108.1951 -33.5013 -143.1098 99.993 -141.2579 -15.3827 -9.5548 -140.2002 103.6195 -132.7582 -9.5038 108.1383 143.3612 27.2621 -93.8828 67.5189 -177.9596 -56.5647 56.4042 -174.2213 -60.1305 -109.3868 128.1557 11.275 45.0065 -81.2575 160.9384 105.9929 -27.9524 -141.7097 95.0945 -25.8717 -150.6338 153.6413 30.244 -89.0339 2.2994 126.0633 -111.1349 -165.6678 -40.5763 79.3233 -14.5211 113.2874 -132.5211 -33.2922 87.2054 -156.2603 -86.3842 149.4581 33.2646 57.3413 176.341 -65.0452 -52.1396 73.4212 -170.8314 -165.9244 -40.3636 75.3838 76.0237 -158.4155 -42.6681 -77.6626 162.9133 39.0584 33.7299 -85.6942 150.4509 153.2619 33.8378 -90.0171 -82.4736 157.6117 36.6887 58.2522 -61.6625 177.4146 169.3661 49.4514 -71.4715 35.1374 158.7951 -85.0628 -105.2812 18.3765 134.5187 143.9042 -92.4381 23.704 -64.9796 55.7985 172.6755 168.6781 -70.5438 46.3331 55.0159 175.794 -67.3291 -174.3555 66.8544 -53.069 -48.6647 -167.4549 72.6218 66.8408 -51.9494 -171.8727 -11.9851 -132.9527 104.8064 111.681 -9.2866 -131.5275 -128.4648 110.5677 -11.6733 -66.4083 52.6705 173.1857 171.4051 -69.5162 50.9991 48.9777 168.0565 -71.4283 -38.465 79.3355 -159.6771 86.1647 -156.0348 -35.0473 -155.9762 -38.1757 82.8118 49.7431 -71.1626 170.6118 -64.9762 174.1181 55.8926 175.4949 54.5892 -63.6363 74.7067 -50.617 -164.3584 -47.2738 -172.5975 73.6611 -165.3517 69.3246 -44.4168 30.7843 -86.1385 153.074 159.9166 42.9938 -77.7937 -82.5941 160.4831 39.6956 -87.0614 42.575 161.0175 147.4249 -82.9388 35.5037 29.6239 159.2602 -82.2973 -33.945 83.2299 -156.1869 -152.1417 -34.9668 85.6164 87.5617 -155.2635 -34.6802 -67.1291 54.7587 172.6809 56.2629 178.1506 -63.9271 175.4005 -62.7117 55.2105 27.6738 -89.2843 150.5403 150.9224 33.9643 -86.2112 -91.912 151.1299 30.9545 57.7977 -170.8857 -56.8032 -70.5438 60.7728 174.8554 171.0985 -57.5848 56.4977 177.999 -57.7881 61.3996 54.5584 178.7713 -62.041 -61.5049 62.708 -178.1043 -30.9062 90.7375 -153.4494 -164.2292 -42.5855 73.2276 82.7798 -155.5765 -39.7634 -73.5194 47.9372 167.3067 57.8804 179.3371 -61.2935 172.1081 -66.4352 52.9342 178.2806 51.5172 -65.22 55.5453 -71.2181 172.0446 -63.3788 169.8578 53.1205 -53.7295 72.5812 -168.9009 -179.755 -53.4442 65.0737 63.2988 -170.3904 -51.8725 178.6305 -40.3977 68.4642 -54.1691 86.8028 -164.3353 63.3529 -155.6753 -46.8134 75.2996 -164.3611 -46.3324 -48.7594 71.5799 -170.3914 -168.2125 -47.8731 70.1556 -21.2013 -150.2934 95.5833 -143.8376 87.0702 -27.0531 99.5619 -29.5302 -143.6535 51.733 -67.7539 172.7963 178.5862 59.0993 -60.3504 -65.3246 175.1886 55.7388 -49.9464 70.2415 -168.6104 -177.7974 -57.6095 63.5386 65.3284 -174.4836 -53.3356 68.6844 -51.5594 -169.1098 -177.3934 62.3628 -55.1876 -56.7244 -176.9682 65.4814 -43.7659 76.3173 -161.6782 177.7793 -62.1375 59.867 67.6367 -172.2801 -50.2757 -122.7242 59.6818 15.4727 -162.1213 126.3537 -51.2403 -175.9606 -53.0662 63.7588 58.2954 -178.8103 -61.9852 -60.388 62.5064 179.3314 -18.5741 102.5803 -140.7389 -141.1928 -20.0383 96.6424 101.5302 -137.3153 -20.6346 -1.7269 -176.3404 175.8002 1.1867 -156.8576 -33.2623 81.8114 81.5911 -154.8136 -39.7399 -35.0603 88.535 -156.3913 176.4229 52.6802 -64.0198 51.5054 -72.2373 171.0627 -65.2893 170.968 54.268 53.5488 -66.0501 172.9353 -178.0015 62.3997 -58.615 -61.1003 179.3008 58.2862 -59.0393 125.123 115.6266 -60.2112 41.6196 161.0812 -78.3188 -133.4919 -14.0303 106.5698 -52.5811 179.8677 63.2724 123.1786 -4.3726 -120.968 176.8367 -60.7459 55.4913 -53.5947 68.8226 -174.9402 62.8549 -174.7278 -58.4906 -161.3764 -42.7342 78.8115 71.898 -169.4598 -47.914 -45.5335 73.1088 -165.3455 176.983 -57.3503 61.2874 54.7706 -179.5627 -60.925 -61.0001 64.6666 -176.6957 60.965 -179.04 -59.5826 -64.4866 55.5084 174.9659 178.7409 -61.2642 58.1933 -88.6273 99.4529 36.4298 -135.49 151.9524 -19.9674</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">138</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 cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 64 out of a maximum of 828</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.57795271e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="855">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431</array>
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-1.00330 1.11512 1.17732 -3.02532 -0.90690 1.05207 -1.09373 -3.13684 3.10971 0.96390 -1.07920 -1.05933 3.07805 1.03495 -0.85868 1.24763 -2.93587 -3.10014 -0.99383 1.10586 1.13056 -3.04631 -0.94662 2.87590 -0.27974 -1.18891 1.93864 0.86364 -2.29200 3.13594 -1.01810 1.00303 0.98835 3.11749 -1.14456 -1.13167 0.99747 3.01860 -0.36121 1.76043 -2.46411 -2.45655 -0.33491 1.72373 1.76294 -2.39860 -0.33996 -0.02903 -3.14111 3.12659 0.01451 -2.69809 -0.60172 1.46491 1.45584 -2.73097 -0.66434 -0.57919 1.51718 -2.69938 -3.07604 1.04386 -1.03484 1.00696 -1.15632 3.04816 -1.08263 3.03727 0.95856 0.93756 -1.15959 3.01905 3.13416 1.03701 -1.06753 -1.06670 3.11934 1.01479 -0.73052 2.40689 2.38202 -0.76375 0.02340 2.10768 -2.07881 -3.08963 -1.00535 1.09133 -1.64270 2.36735 0.33822 1.50299 -0.77014 -2.79927 2.91520 -1.22392 0.80871 -1.08597 1.05809 3.09073 0.97495 3.11902 -1.13153 -2.82154 -0.75285 1.37005 1.21120 -3.00330 -0.88040 -0.83974 1.22895 -2.93133 -3.11418 -0.95293 1.09420 1.01433 -3.10760 -1.06048 -1.00594 1.15531 -3.08075 1.15493 -3.05051 -0.95132 -0.98896 1.08878 -3.09521 -3.05618 -0.97843 1.12076 -1.31550 1.79917 0.82567 -2.34284 2.90777 -0.26075</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000022 0.000003</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.613716e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 42 42 42 43 43 43 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 50 51 51 52 52 52 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">15 16 15 21 18 24 24 34 20 41 27 38 33 109 38 113 41 49 44 119 50 56 53 61 61 17 19 18 22 62 20 30 63 25 31 23 32 64 22 65 23 27 66 67 68 69 70 26 28 26 71 72 73 74 29 75 33 76 77 36 40 78 79 80 81 82 83 84 85 86 87 35 88 35 39 89 42 90 37 91 92 38 43 93 44 46 47 94 95 96 97 45 98 99 100 101 102 103 104 105 106 48 107 108 110 111 112 51 114 50 115 116 50 52 117 118 53 54 120 121 122 55 123 124 125 57 58 126 127 128 129 59 130 131 132 133 134 60 61 135 136 137 138</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="143">1.4424 1.4406 1.4293 1.4442 1.4472 1.4414 1.4121 1.4448 1.4407 1.4107 1.4571 1.4288 1.4286 0.9677 1.4197 0.969 1.4309 1.4428 1.418 0.9697 1.4236 1.4225 1.2309 1.2644 1.2626 1.5374 1.5558 1.5583 1.5527 1.098 1.5382 1.5398 1.0924 1.5612 1.5341 1.5424 1.5369 1.0907 1.5372 1.0925 1.5314 1.5434 1.0994 1.0903 1.0937 1.0921 1.0938 1.5327 1.5399 1.535 1.0931 1.0935 1.0937 1.0924 1.5386 1.0982 1.5248 1.093 1.095 1.5419 1.5305 1.0957 1.095 1.0907 1.0942 1.0927 1.0899 1.0953 1.0952 1.0896 1.0956 1.5478 1.1 1.5466 1.5441 1.0985 1.5353 1.0987 1.5464 1.0934 1.0968 1.5348 1.5335 1.0941 1.5384 1.543 1.5179 1.0927 1.0913 1.0962 1.0959 1.5311 1.0955 1.0938 1.0929 1.093 1.0952 1.0943 1.0942 1.1024 1.0918 1.5495 1.0938 1.0939 1.0956 1.0939 1.0922 1.3486 1.0858 1.5414 1.0928 1.0949 1.5374 1.5291 1.0968 1.1007 1.5058 1.5156 1.094 1.0937 1.0932 1.532 1.0932 1.0962 1.0939 1.5513 1.5382 1.095 1.0987 1.0932 1.0984 1.5448 1.0966 1.097 1.0925 1.0951 1.094 1.5337 1.5586 1.0961 1.0938 1.0962 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="281">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="281">15 15 18 24 20 27 33 38 41 44 50 1 1 1 2 2 17 1 1 1 18 18 22 15 15 15 20 20 30 3 3 3 16 16 25 15 15 15 23 23 32 5 5 5 17 17 22 2 2 2 23 23 27 16 16 16 20 20 67 19 19 19 21 21 69 3 3 3 4 4 26 18 18 18 26 26 71 24 24 24 25 25 73 6 6 6 21 21 29 24 24 24 33 33 76 27 27 27 36 36 40 17 17 17 79 79 80 18 18 18 82 82 83 19 19 19 85 85 86 7 7 7 28 28 35 4 4 4 35 35 39 33 33 33 34 34 42 29 29 29 37 37 91 36 36 36 38 38 43 6 6 6 8 8 37 34 34 34 46 46 47 29 29 29 95 95 96 5 5 5 9 9 45 35 35 35 99 99 100 37 37 37 102 102 103 10 10 10 38 38 105 41 41 41 48 48 107 39 39 39 110 110 111 39 39 51 45 45 45 50 50 115 9 9 9 50 50 52 11 11 11 48 48 49 47 47 53 49 49 49 120 120 121 12 12 51 51 51 51 123 123 124 53 53 53 57 57 58 11 11 11 127 127 128 55 55 55 59 59 130 55 55 55 132 132 133 57 57 57 60 60 61 59 59 59 136 136 137 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="281">1 2 3 4 5 6 7 8 9 10 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 52 52 52 52 52 52 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 61 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="281">16 21 24 34 41 38 109 113 49 119 56 2 17 19 17 19 19 18 22 62 22 62 62 20 30 63 30 63 63 16 25 31 25 31 31 23 32 64 32 64 64 17 22 65 22 65 65 23 27 66 27 66 66 20 67 68 67 68 68 21 69 70 69 70 70 4 26 28 26 28 28 26 71 72 71 72 72 25 73 74 73 74 74 21 29 75 29 75 75 33 76 77 76 77 77 36 40 78 40 78 78 79 80 81 80 81 81 82 83 84 83 84 84 85 86 87 86 87 87 28 35 88 35 88 88 35 39 89 39 89 89 34 42 90 42 90 90 37 91 92 91 92 92 38 43 93 43 93 93 8 37 44 37 44 44 46 47 94 47 94 94 95 96 97 96 97 97 9 45 98 45 98 98 99 100 101 100 101 101 102 103 104 103 104 104 38 105 106 105 106 106 48 107 108 107 108 108 110 111 112 111 112 112 51 114 114 50 115 116 115 116 116 50 52 117 52 117 117 48 49 118 49 118 118 53 54 54 120 121 122 121 122 122 51 55 55 123 124 125 124 125 125 57 58 126 58 126 126 127 128 129 128 129 129 59 130 131 130 131 131 132 133 134 133 134 134 60 61 135 61 135 135 136 137 138 137 138 138 14 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="281">124.485 111.3888 111.8057 115.4463 116.8486 120.5325 107.4531 106.9689 118.6196 104.9183 114.3786 104.3313 110.416 109.4426 108.0077 104.5249 118.9623 111.1592 115.8723 103.1963 115.3978 102.9511 106.4691 111.6535 111.6854 108.1022 109.8246 107.2104 108.1854 110.8499 105.297 108.959 111.0842 109.4372 111.1416 100.1372 115.3527 108.5594 111.0863 112.0139 109.4535 111.1761 110.0481 108.2057 112.3596 106.8826 107.9819 104.5194 114.4889 107.6214 117.5758 108.1824 104.021 117.7506 110.3019 107.4413 107.0083 107.2797 106.4965 101.3147 111.058 112.9127 111.2124 111.8894 108.3848 108.7432 104.4969 110.8519 108.7343 110.0341 113.7501 105.1078 112.2714 109.7897 112.0898 110.8584 106.7787 104.1508 107.595 112.3025 111.8177 113.0286 107.8509 108.4475 109.8874 103.6684 120.7234 104.8445 107.8549 111.4568 110.2716 108.5052 109.9679 109.4026 107.1231 112.0685 114.2623 103.4228 112.023 106.5969 107.6999 110.1235 110.6666 111.9596 108.2677 107.9602 107.7361 110.6667 110.6909 110.5488 108.8105 107.7807 108.2529 112.3947 111.148 109.4736 108.0294 107.3509 108.2892 107.3611 113.2202 109.5559 110.4206 108.3341 107.8539 111.1905 106.5056 107.8808 118.8835 106.1726 105.6462 106.1115 112.2103 107.0193 116.4161 106.6303 107.957 113.6172 109.8847 108.0317 108.3845 109.616 107.1114 110.4407 111.2495 108.0292 113.6657 104.5395 108.5385 111.1032 111.3254 102.8915 108.1606 108.7627 114.5452 110.8763 113.3944 104.9543 112.8187 107.1067 107.1005 111.1269 111.6538 109.675 108.8012 108.0857 107.3606 107.72 114.0015 103.8624 112.5245 109.3658 108.9575 112.1487 111.5533 109.4647 107.8653 107.6831 107.9616 109.8249 110.9441 112.331 107.9073 107.3699 108.299 112.6408 111.3483 107.5742 107.3789 109.994 107.8111 111.7726 107.5802 109.2875 110.9146 110.1609 106.9708 110.6725 111.9401 110.4237 108.1164 107.5822 107.9525 128.6606 115.736 115.5989 111.6811 110.0431 110.0235 109.2871 108.4491 107.2394 110.5734 110.9659 105.2042 114.2854 107.281 108.0221 113.1155 106.4531 109.2411 111.7368 108.6436 107.4785 121.6406 119.9796 118.3589 109.6138 112.2064 110.0063 108.1355 108.5297 108.2581 120.0889 118.0283 121.8824 110.1697 111.3256 112.7916 107.7056 107.7565 106.8714 110.9581 114.5549 102.8197 113.5823 106.4811 107.4698 112.0541 106.6489 112.4197 108.2834 108.5784 108.7191 114.3941 109.9784 108.3265 108.8518 108.1452 106.8644 108.402 111.4261 112.9003 107.8493 108.1846 107.9148 109.9434 110.2167 108.5315 111.9156 108.7857 107.3454 109.9941 111.1245 111.7497 107.5993 108.581 107.6527 126.7216 116.7202 116.5375</array>
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3.50259 3.50407 3.50678 3.51162 3.51721 3.52271 3.52545 3.52951 3.53227 3.53513 3.53852 3.54169 3.56111 3.56319 3.83521 3.97564 4.00485 4.02240 4.05649 4.10090 4.11834 4.13191 4.14853 4.17279 4.18327 4.19962 4.22340 4.24462 4.27264 4.32284 4.33800 4.35969 4.36755 4.37948 4.39519 4.42448 4.44494 4.44950 4.45105 4.46475 4.47908 4.48741 4.50212 4.51029 4.52232 4.52665 4.54123 4.55324 4.57687 4.59117 4.60295 4.61286 4.62325 4.62983 4.63892 4.64618 4.65642 4.67144 4.69561 4.70037 4.71255 4.74176 4.75444 4.77109 4.77905 4.80345 4.81733 4.83594 4.85594 4.85865 4.91050 4.91600 4.93508 4.94126 5.00715</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.1864 37.1823 15.6874</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">42.1560</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-421.8455 -884.7436 -390.6238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.0869 -43.7340 -112.9708</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">143.8922 -319.0060 175.1138 -138.0869 -43.7340 -112.9708</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.2143 3904.4881 273.4216 1052.9016 403.1991 171.6692 168.3344 375.2038 1380.1886 425.7868</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27087.7478 -105457.0964 -5822.7059 -13247.8220 -129.4292 -25603.0252 -10782.6428 37.0527 -1026.9307 -19050.1434 -5599.9577 -13974.4660 -1573.2587 -3605.9903 -5078.1764</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.322271" y3="4.40158" z3="-0.688836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.763359" y3="-0.466116" z3="0.830533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.105835" y3="-2.150425" z3="1.084747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-0.714822" y3="1.456031" z3="0.485235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="4.187995" y3="6.121017" z3="-2.654024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="3.320243" y3="-4.149856" z3="-0.771497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="5.710593" y3="7.739828" z3="-1.948153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="-2.743495" y3="2.573211" z3="0.02764">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="2.04578" y3="8.034531" z3="-2.202675">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a11" x3="-6.288313" y3="1.431382" z3="0.405946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a12" x3="-4.050851" y3="-5.102756" z3="-1.418065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a13" x3="-3.703039" y3="-9.88736" z3="-3.155149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a14" x3="-2.000776" y3="-9.991857" z3="-1.748789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.64919" y3="3.224035" z3="-0.190577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="0.310629" y3="3.683206" z3="0.442648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="2.585855" y3="0.329699" z3="1.734735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.590533" y3="2.259389" z3="-1.405627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-0.315335" y3="2.576415" z3="1.304504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="2.979294" y3="4.115644" z3="-1.94186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="0.666251" y3="2.09982" z3="2.374654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.90769" y3="2.601562" z3="-2.116974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="1.43858" y3="-1.735142" z3="1.448594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="2.55487" y3="-0.412532" z3="3.097058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="1.451696" y3="-1.4545" z3="2.946018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.368175" y3="4.781824" z3="-2.102184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="2.446617" y3="-2.833339" z3="1.05321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="5.356917" y3="4.804319" z3="-0.915679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="0.467071" y3="4.990857" z3="1.249583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="4.020206" y3="0.355591" z3="1.167627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="0.399625" y3="2.432405" z3="-2.370588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="2.330409" y3="-3.1619" z3="-0.430417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-0.080046" y3="-2.497502" z3="-0.315967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="0.896591" y3="-3.614191" z3="-0.768824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a36" x3="4.90176" y3="5.750117" z3="0.209252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="4.093284" y3="6.968314" z3="-0.294926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a38" x3="4.361923" y3="7.271742" z3="-1.788906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-1.59435" y3="-2.758582" z3="-0.560308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a40" x3="5.793281" y3="3.434339" z3="-0.386705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-2.129503" y3="1.299476" z3="0.328142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a42" x3="0.564778" y3="-5.004742" z3="-0.200975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="4.297109" y3="8.180362" z3="0.627507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a44" x3="3.43748" y3="8.352293" z3="-2.364242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a45" x3="-2.759106" y3="0.624599" z3="1.548503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a46" x3="-1.891692" y3="-3.104242" z3="-2.026035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a47" x3="-2.287163" y3="-3.530512" z3="0.563593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a48" x3="-4.269208" y3="0.379633" z3="1.347447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a49" x3="-4.192519" y3="2.639148" z3="0.1484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003192671 -0.002326278 -0.012468143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008343577 -0.005303027 0.005937998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008303287 0.003954622 0.009677937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629010 0.051249786 0.000921766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004522106 -0.011505477 0.002230629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004687653 0.005301879 -0.008606242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012323183 -0.001662581 -0.000325716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006136626 -0.010434190 -0.005470800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009493341 0.007582001 0.004080843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011575174 0.002203638 -0.002756625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007227156 0.002523641 0.006122978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003718767 0.009170924 -0.005276340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013713173 0.002965533 -0.000536782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260760 -0.001476821 0.010466454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004531707 -0.000822922 -0.008119127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004707181 -0.001418287 0.011602737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008123841 0.010435899 0.000602794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008545654 -0.005708237 -0.001122251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008135121 0.001764863 -0.007728590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000496168 0.006092494 -0.008702052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005190447 -0.005618263 0.009473910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003781968 0.011571874 0.000277939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004425389 -0.002678837 -0.008974004</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070941921</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011534872</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2890.70346171</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1058175.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  5 03:49:08 2025</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="138">O O O O O O O O O O O O O O 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 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 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 H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="138">-0.566409 -0.567443 -0.554245 -0.567127 -0.529551 -0.588957 -0.602411 -0.594225 -0.556358 -0.589398 -0.529515 -0.497782 -0.656012 -0.652523 0.565619 0.185273 -0.101599 0.288741 -0.095038 0.162514 0.199820 -0.216826 -0.233897 0.543748 -0.238220 -0.234392 0.150425 -0.188605 -0.069210 -0.328590 -0.321068 -0.338983 0.183053 0.191979 -0.118566 -0.172256 -0.064255 0.457665 -0.139621 -0.352016 0.413665 -0.317196 -0.334677 0.069225 -0.230105 -0.319515 -0.079333 -0.215342 0.164829 0.161286 0.031799 -0.318316 0.378895 -0.370152 -0.121540 -0.081331 -0.170603 -0.345948 -0.106601 -0.305889 0.468350 0.103599 0.108585 0.123594 0.103432 0.089717 0.116878 0.113943 0.118621 0.107732 0.118739 0.119350 0.119023 0.116352 0.106369 0.109073 0.111332 0.092659 0.101351 0.118749 0.107495 0.099443 0.121578 0.105579 0.103100 0.123580 0.099882 0.086235 0.102052 0.101858 0.107970 0.086928 0.113456 0.115273 0.142363 0.097266 0.100387 0.098799 0.115929 0.108673 0.098878 0.106604 0.109724 0.103440 0.089972 0.115647 0.132223 0.112159 0.327959 0.098542 0.108713 0.121368 0.332642 0.101740 0.110960 0.113328 0.101231 0.102479 0.329387 0.109894 0.108278 0.112832 0.129290 0.117420 0.134139 0.126019 0.113057 0.123272 0.112386 0.082333 0.090589 0.117642 0.105819 0.101402 0.068709 0.090210 0.087922 0.079606</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="138">O O O O O O O O O O O O O O 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 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 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 H H H H H H H H H</array>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;10;11;12;13;14;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/rA:138nO0O0O0O0O0O0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2704,2.5127,1.0776;1.9911,3.7824,-.7809;2.4362,-.4749,1.6398;1.2385,-2.461,1.6596;-.7422,.5737,.4963;3.737,5.3966,-2.9909;5.1482,-3.7526,.9927;4.7994,7.4492,-2.5713;-2.7376,1.1641,-.4713;1.4041,6.6701,-3.7366;-6.1769,-.0372,-.174;-2.7469,-3.0169,-.8097;-7.0442,-3.998,-2.5036;-5.9986,-5.5967,-3.709;1.4733,2.6261,-.1192;1.8458,1.8423,2.2799;.0039,2.9018,.2393;2.7314,.5935,2.5703;1.8065,1.4464,-1.0771;-.5613,1.827,1.1835;2.8782,3.4182,-1.8608;.316,1.6232,2.4292;3.1583,1.9287,-1.6418;2.2603,-1.7374,2.3125;2.4261,.0049,3.9836;1.7759,-1.3597,3.7167;4.092,4.3554,-2.0353;3.5687,-2.5493,2.3054;4.7841,4.9815,-.812;-.1766,4.296,.8676;4.2114,.9751,2.4377;.79,1.207,-2.2047;3.9355,-3.0037,.8968;1.5371,-2.8744,.3078;2.7709,-3.806,.2678;3.9152,6.0688,-.1484;2.9901,6.8129,-1.1392;3.5649,6.7483,-2.5609;.2083,-3.3699,-.3031;5.3055,3.9635,.205;-2.0707,.1488,.2851;2.6038,-5.189,.9132;2.6939,8.2389,-.6592;2.6506,7.3403,-3.6474;-2.8206,-.2131,1.57;.4253,-3.8979,-1.7366;-.531,-4.3566,.5821;-4.2743,-.6642,1.2794;-4.1791,1.2154,-.439;-4.7612,-.1655,-.0954;-1.8138,-4.7645,.5005;-4.6662,2.3465,.4673;-2.7513,-4.2188,-.5439;-2.3543,-5.7683,1.499;-3.726,-5.1213,-1.3072;-6.8771,-1.2747,-.2181;-5.0487,-5.3029,-.5173;-3.1179,-6.4448,-1.8018;-6.2001,-5.9277,-1.3359;-7.4637,-6.0242,-.4721;-6.4455,-5.1038,-2.6359;2.139,2.5419,3.0738;-.5829,2.8642,-.6814;1.9121,.537,-.4842;-1.541,2.1791,1.5148;2.3198,3.5276,-2.8015;.1123,.619,2.8019;-.0414,2.3172,3.1953;3.9617,1.7801,-.9172;3.4353,1.4247,-2.5722;1.7801,.6595,4.5743;3.3571,-.1107,4.5455;.6849,-1.2904,3.6826;2.0404,-2.1124,4.4629;4.8373,3.7535,-2.5724;4.3836,-1.958,2.7309;3.4371,-3.4262,2.9478;5.6505,5.494,-1.2446;-1.2278,4.4592,1.1268;.1282,5.0757,.1684;.4178,4.4143,1.7786;4.8526,.1333,2.7099;4.4414,1.276,1.4157;4.4544,1.8098,3.104;.6185,2.1041,-2.8092;-.17,.8806,-1.8058;1.1663,.4275,-2.8762;4.1026,-2.11,.2775;1.8112,-1.9788,-.266;3.0185,-3.9546,-.7923;3.2951,5.6231,.6341;4.5848,6.787,.3404;2.0461,6.263,-1.1994;-.4166,-2.4769,-.3807;4.4826,3.4441,.699;5.9604,3.2209,-.2653;5.8935,4.4779,.9737;-1.9638,-.7513,-.3302;2.2284,-5.1229,1.9385;1.9145,-5.8172,.3436;3.5721,-5.6949,.9462;2.3438,8.2164,.3783;3.5946,8.8593,-.697;1.9164,8.7253,-1.2559;3.2004,7.2938,-4.6017;2.4454,8.3906,-3.431;-2.2576,-1.0074,2.0685;-2.8208,.649,2.2433;5.4181,-3.9845,.0928;.9974,-3.1776,-2.3317;.9644,-4.8497,-1.7443;-.534,-4.0503,-2.2359;5.1999,7.3036,-3.4416;.0534,-4.8032,1.3809;-4.3418,-1.7544,1.3126;-4.9487,-.2738,2.0485;-4.4817,1.4499,-1.4669;-4.4175,-.8706,-.8674;1.6308,5.73,-3.8089;-4.2011,3.2883,.1614;-4.4187,2.1701,1.5179;-5.7511,2.4516,.384;-1.5798,-6.0338,2.2235;-3.2051,-5.3584,2.0557;-2.6998,-6.6923,1.0263;-3.9713,-4.522,-2.1902;-6.7577,-1.8495,.7105;-7.9362,-1.0312,-.337;-6.5631,-1.9038,-1.062;-4.872,-5.9186,.3728;-5.3768,-4.3179,-.1629;-3.7618,-6.8481,-2.587;-2.1218,-6.292,-2.2302;-3.0326,-7.1959,-1.011;-5.9028,-6.9378,-1.6405;-7.8279,-5.0218,-.229;-8.2664,-6.5486,-1.0034;-7.276,-6.5644,.4639;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 42 42 42 43 43 43 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 50 51 51 52 52 52 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">15 16 15 21 18 24 24 34 20 41 27 38 33 109 38 113 41 49 44 119 50 56 53 61 61 17 19 18 22 62 20 30 63 25 31 23 32 64 22 65 23 27 66 67 68 69 70 26 28 26 71 72 73 74 29 75 33 76 77 36 40 78 79 80 81 82 83 84 85 86 87 35 88 35 39 89 42 90 37 91 92 38 43 93 44 46 47 94 95 96 97 45 98 99 100 101 102 103 104 105 106 48 107 108 110 111 112 51 114 50 115 116 50 52 117 118 53 54 120 121 122 55 123 124 125 57 58 126 127 128 129 59 130 131 132 133 134 60 61 135 136 137 138</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="143">1.4424 1.4406 1.4293 1.4442 1.4472 1.4414 1.4121 1.4448 1.4407 1.4107 1.4571 1.4288 1.4286 0.9677 1.4197 0.969 1.4309 1.4428 1.418 0.9697 1.4236 1.4225 1.2309 1.2644 1.2626 1.5374 1.5558 1.5583 1.5527 1.098 1.5382 1.5398 1.0924 1.5612 1.5341 1.5424 1.5369 1.0907 1.5372 1.0925 1.5314 1.5434 1.0994 1.0903 1.0937 1.0921 1.0938 1.5327 1.5399 1.535 1.0931 1.0935 1.0937 1.0924 1.5386 1.0982 1.5248 1.093 1.095 1.5419 1.5305 1.0957 1.095 1.0907 1.0942 1.0927 1.0899 1.0953 1.0952 1.0896 1.0956 1.5478 1.1 1.5466 1.5441 1.0985 1.5353 1.0987 1.5464 1.0934 1.0968 1.5348 1.5335 1.0941 1.5384 1.543 1.5179 1.0927 1.0913 1.0962 1.0959 1.5311 1.0955 1.0938 1.0929 1.093 1.0952 1.0943 1.0942 1.1024 1.0918 1.5495 1.0938 1.0939 1.0956 1.0939 1.0922 1.3486 1.0858 1.5414 1.0928 1.0949 1.5374 1.5291 1.0968 1.1007 1.5058 1.5156 1.094 1.0937 1.0932 1.532 1.0932 1.0962 1.0939 1.5513 1.5382 1.095 1.0987 1.0932 1.0984 1.5448 1.0966 1.097 1.0925 1.0951 1.094 1.5337 1.5586 1.0961 1.0938 1.0962 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="143">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="281">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="281">15 15 18 24 20 27 33 38 41 44 50 1 1 1 2 2 17 1 1 1 18 18 22 15 15 15 20 20 30 3 3 3 16 16 25 15 15 15 23 23 32 5 5 5 17 17 22 2 2 2 23 23 27 16 16 16 20 20 67 19 19 19 21 21 69 3 3 3 4 4 26 18 18 18 26 26 71 24 24 24 25 25 73 6 6 6 21 21 29 24 24 24 33 33 76 27 27 27 36 36 40 17 17 17 79 79 80 18 18 18 82 82 83 19 19 19 85 85 86 7 7 7 28 28 35 4 4 4 35 35 39 33 33 33 34 34 42 29 29 29 37 37 91 36 36 36 38 38 43 6 6 6 8 8 37 34 34 34 46 46 47 29 29 29 95 95 96 5 5 5 9 9 45 35 35 35 99 99 100 37 37 37 102 102 103 10 10 10 38 38 105 41 41 41 48 48 107 39 39 39 110 110 111 39 39 51 45 45 45 50 50 115 9 9 9 50 50 52 11 11 11 48 48 49 47 47 53 49 49 49 120 120 121 12 12 51 51 51 51 123 123 124 53 53 53 57 57 58 11 11 11 127 127 128 55 55 55 59 59 130 55 55 55 132 132 133 57 57 57 60 60 61 59 59 59 136 136 137 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="281">1 2 3 4 5 6 7 8 9 10 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 52 52 52 52 52 52 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 61 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="281">16 21 24 34 41 38 109 113 49 119 56 2 17 19 17 19 19 18 22 62 22 62 62 20 30 63 30 63 63 16 25 31 25 31 31 23 32 64 32 64 64 17 22 65 22 65 65 23 27 66 27 66 66 20 67 68 67 68 68 21 69 70 69 70 70 4 26 28 26 28 28 26 71 72 71 72 72 25 73 74 73 74 74 21 29 75 29 75 75 33 76 77 76 77 77 36 40 78 40 78 78 79 80 81 80 81 81 82 83 84 83 84 84 85 86 87 86 87 87 28 35 88 35 88 88 35 39 89 39 89 89 34 42 90 42 90 90 37 91 92 91 92 92 38 43 93 43 93 93 8 37 44 37 44 44 46 47 94 47 94 94 95 96 97 96 97 97 9 45 98 45 98 98 99 100 101 100 101 101 102 103 104 103 104 104 38 105 106 105 106 106 48 107 108 107 108 108 110 111 112 111 112 112 51 114 114 50 115 116 115 116 116 50 52 117 52 117 117 48 49 118 49 118 118 53 54 54 120 121 122 121 122 122 51 55 55 123 124 125 124 125 125 57 58 126 58 126 126 127 128 129 128 129 129 59 130 131 130 131 131 132 133 134 133 134 134 60 61 135 61 135 135 136 137 138 137 138 138 14 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="281">124.485 111.3888 111.8057 115.4463 116.8486 120.5325 107.4531 106.9689 118.6196 104.9183 114.3786 104.3313 110.416 109.4426 108.0077 104.5249 118.9623 111.1592 115.8723 103.1963 115.3978 102.9511 106.4691 111.6535 111.6854 108.1022 109.8246 107.2104 108.1854 110.8499 105.297 108.959 111.0842 109.4372 111.1416 100.1372 115.3527 108.5594 111.0863 112.0139 109.4535 111.1761 110.0481 108.2057 112.3596 106.8826 107.9819 104.5194 114.4889 107.6214 117.5758 108.1824 104.021 117.7506 110.3019 107.4413 107.0083 107.2797 106.4965 101.3147 111.058 112.9127 111.2124 111.8894 108.3848 108.7432 104.4969 110.8519 108.7343 110.0341 113.7501 105.1078 112.2714 109.7897 112.0898 110.8584 106.7787 104.1508 107.595 112.3025 111.8177 113.0286 107.8509 108.4475 109.8874 103.6684 120.7234 104.8445 107.8549 111.4568 110.2716 108.5052 109.9679 109.4026 107.1231 112.0685 114.2623 103.4228 112.023 106.5969 107.6999 110.1235 110.6666 111.9596 108.2677 107.9602 107.7361 110.6667 110.6909 110.5488 108.8105 107.7807 108.2529 112.3947 111.148 109.4736 108.0294 107.3509 108.2892 107.3611 113.2202 109.5559 110.4206 108.3341 107.8539 111.1905 106.5056 107.8808 118.8835 106.1726 105.6462 106.1115 112.2103 107.0193 116.4161 106.6303 107.957 113.6172 109.8847 108.0317 108.3845 109.616 107.1114 110.4407 111.2495 108.0292 113.6657 104.5395 108.5385 111.1032 111.3254 102.8915 108.1606 108.7627 114.5452 110.8763 113.3944 104.9543 112.8187 107.1067 107.1005 111.1269 111.6538 109.675 108.8012 108.0857 107.3606 107.72 114.0015 103.8624 112.5245 109.3658 108.9575 112.1487 111.5533 109.4647 107.8653 107.6831 107.9616 109.8249 110.9441 112.331 107.9073 107.3699 108.299 112.6408 111.3483 107.5742 107.3789 109.994 107.8111 111.7726 107.5802 109.2875 110.9146 110.1609 106.9708 110.6725 111.9401 110.4237 108.1164 107.5822 107.9525 128.6606 115.736 115.5989 111.6811 110.0431 110.0235 109.2871 108.4491 107.2394 110.5734 110.9659 105.2042 114.2854 107.281 108.0221 113.1155 106.4531 109.2411 111.7368 108.6436 107.4785 121.6406 119.9796 118.3589 109.6138 112.2064 110.0063 108.1355 108.5297 108.2581 120.0889 118.0283 121.8824 110.1697 111.3256 112.7916 107.7056 107.7565 106.8714 110.9581 114.5549 102.8197 113.5823 106.4811 107.4698 112.0541 106.6489 112.4197 108.2834 108.5784 108.7191 114.3941 109.9784 108.3265 108.8518 108.1452 106.8644 108.402 111.4261 112.9003 107.8493 108.1846 107.9148 109.9434 110.2167 108.5315 111.9156 108.7857 107.3454 109.9941 111.1245 111.7497 107.5993 108.581 107.6527 126.7216 116.7202 116.5375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="281">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="431">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="431">16 16 16 15 15 15 21 21 21 15 15 15 24 24 24 18 18 18 34 34 34 24 24 24 41 41 41 20 20 20 38 38 38 27 27 27 109 109 109 113 113 113 49 49 49 41 41 41 119 119 119 56 56 56 50 50 50 1 1 1 2 2 2 19 19 19 1 1 1 2 2 2 17 17 17 1 1 1 22 22 22 62 62 62 1 1 1 18 18 18 62 62 62 15 15 15 30 30 30 63 63 63 15 15 15 20 20 20 63 63 63 3 3 3 16 16 16 31 31 31 3 3 3 16 16 16 25 25 25 15 15 15 32 32 32 64 64 64 15 15 15 23 23 23 64 64 64 5 5 5 17 17 17 65 65 65 2 2 2 27 27 27 66 66 66 2 2 2 23 23 23 66 66 66 3 3 3 4 4 4 28 28 28 3 3 3 4 4 4 26 26 26 18 18 18 71 71 71 72 72 72 6 6 6 21 21 21 75 75 75 24 24 24 76 76 76 77 77 77 27 27 27 40 40 40 78 78 78 27 27 27 36 36 36 78 78 78 7 7 7 28 28 28 88 88 88 4 4 4 39 39 39 89 89 89 4 4 4 35 35 35 89 89 89 33 33 33 34 34 34 90 90 90 29 29 29 91 91 91 92 92 92 36 36 36 43 43 43 93 93 93 36 36 36 38 38 38 93 93 93 6 6 6 8 8 8 37 37 37 34 34 34 47 47 47 94 94 94 34 34 46 46 94 94 5 5 5 9 9 9 98 98 98 41 41 41 107 107 107 108 108 108 39 39 114 114 45 45 45 115 115 115 116 116 116 9 9 9 52 52 52 117 117 117 9 9 9 50 50 50 117 117 117 47 47 54 54 47 47 47 53 53 53 12 12 12 51 51 51 53 53 53 58 58 58 126 126 126 53 53 53 57 57 57 126 126 126 55 55 55 130 130 130 131 131 131 57 57 57 61 61 61 135 135 135 57 57 60 60 135 135</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="431">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 51 51 51 51 51 51 51 51 51 51 53 53 53 53 53 53 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 57 57 57 57 57 57 57 57 57 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="431">15 15 15 16 16 16 15 15 15 21 21 21 18 18 18 24 24 24 24 24 24 34 34 34 20 20 20 41 41 41 27 27 27 38 38 38 33 33 33 38 38 38 41 41 41 49 49 49 44 44 44 50 50 50 56 56 56 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 45 45 45 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 51 51 51 51 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 52 52 52 52 52 52 52 52 52 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 61 61 61 61 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="431">2 17 19 18 22 62 1 17 19 23 27 66 16 25 31 4 26 28 3 26 28 35 39 89 17 22 65 9 45 98 21 29 75 8 37 44 28 35 88 6 37 44 5 45 98 50 52 117 38 105 106 48 49 118 127 128 129 20 30 63 20 30 63 20 30 63 23 32 64 23 32 64 23 32 64 3 25 31 3 25 31 3 25 31 20 67 68 20 67 68 20 67 68 5 22 65 5 22 65 5 22 65 79 80 81 79 80 81 79 80 81 26 71 72 26 71 72 26 71 72 82 83 84 82 83 84 82 83 84 21 69 70 21 69 70 21 69 70 85 86 87 85 86 87 85 86 87 16 67 68 16 67 68 16 67 68 19 69 70 19 69 70 19 69 70 6 29 75 6 29 75 6 29 75 25 73 74 25 73 74 25 73 74 33 76 77 33 76 77 33 76 77 24 73 74 24 73 74 24 73 74 36 40 78 36 40 78 36 40 78 7 35 88 7 35 88 7 35 88 37 91 92 37 91 92 37 91 92 95 96 97 95 96 97 95 96 97 34 42 90 34 42 90 34 42 90 33 42 90 33 42 90 33 42 90 46 47 94 46 47 94 46 47 94 99 100 101 99 100 101 99 100 101 38 43 93 38 43 93 38 43 93 6 8 44 6 8 44 6 8 44 102 103 104 102 103 104 102 103 104 10 105 106 10 105 106 10 105 106 110 111 112 110 111 112 110 111 112 51 114 51 114 51 114 48 107 108 48 107 108 48 107 108 50 115 116 50 115 116 50 115 116 53 54 53 54 11 49 118 11 49 118 11 49 118 11 48 118 11 48 118 11 48 118 120 121 122 120 121 122 120 121 122 12 55 12 55 123 124 125 123 124 125 57 58 126 57 58 126 59 130 131 59 130 131 59 130 131 132 133 134 132 133 134 132 133 134 60 61 135 60 61 135 60 61 135 136 137 138 136 137 138 136 137 138 13 14 13 14 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="431">155.9805 40.1601 -92.6308 115.2025 -19.1325 -135.067 100.915 -141.5926 -13.9882 -13.0158 -143.0635 101.8483 -132.6119 -12.3961 106.9004 143.18 27.2001 -95.7312 65.8881 179.1052 -55.7013 60.7004 -168.3645 -55.3377 -111.2378 123.6171 5.8443 58.4985 -67.1276 174.4372 110.4046 -23.4949 -138.5524 87.3477 -33.2701 -156.4196 -175.7953 62.0699 -58.3565 50.5282 172.9967 -62.0328 -159.0864 -32.5882 88.647 -24.5949 103.3041 -140.1141 -51.2365 69.4603 -172.6166 -71.8932 165.0189 49.2476 64.9892 -176.6876 -57.6268 -55.776 67.629 -173.467 -169.2741 -45.8691 73.0349 71.954 -164.6409 -45.737 -76.6329 164.0825 40.8636 34.6281 -84.6565 152.1246 155.1846 35.9 -87.3189 -72.5443 170.7501 47.659 62.0228 -54.6829 -177.7739 177.567 60.8614 -62.2296 13.8698 137.0356 -107.2692 -118.5341 4.6317 120.327 127.9457 -108.8885 6.8067 -71.1172 52.7227 170.9968 164.4295 -71.7307 46.5434 47.1086 170.9485 -70.7774 -179.1223 61.2074 -59.0009 -54.6874 -174.3577 65.4341 62.0232 -57.6471 -177.8554 -7.5017 -129.6078 111.7793 112.5594 -9.5467 -128.1596 -125.335 112.559 -6.054 -62.8677 57.8522 177.7949 175.7794 -63.5008 56.442 52.7224 173.4422 -66.615 -41.4734 76.7196 -161.2979 80.88 -160.927 -38.9445 -156.3743 -38.1813 83.8012 55.1146 -66.1053 174.3123 -57.9298 -179.1497 61.2679 177.8589 56.639 -62.9434 92.8281 -31.9872 -145.9494 -31.6372 -156.4524 89.5853 -149.2607 85.9241 -28.0382 34.4842 -83.5971 155.0339 162.6778 44.5964 -76.7726 -79.9852 161.9334 40.5644 -91.9451 36.0357 157.805 144.7786 -87.2407 34.5287 25.2234 153.2042 -85.0265 -30.3108 88.5086 -152.9584 -146.2969 -27.4775 91.0556 90.7164 -150.4642 -31.9312 -67.7239 54.7095 171.7485 52.6 175.0333 -67.9276 174.8724 -62.6942 54.3448 22.9507 -92.9449 145.1205 145.1744 29.2788 -92.6557 -95.614 148.4904 26.5559 56.0443 -175.1592 -58.3887 -71.2879 57.5086 174.2792 168.4107 -62.7928 53.9778 -179.5411 -55.6799 62.2258 57.8511 -178.2878 -60.382 -59.5417 64.3194 -177.7748 -30.2847 91.3296 -152.1327 -160.2473 -38.6331 77.9047 82.1861 -156.1997 -39.6619 -67.8208 53.8577 172.7329 60.9986 -177.3229 -58.4478 177.9039 -60.4175 58.4576 177.2773 49.0979 -69.1472 56.8667 -71.3128 170.4421 -61.3336 170.487 52.2419 -58.0994 67.5499 -171.9427 177.7154 -56.6353 63.8721 58.9852 -175.3656 -54.8582 -177.4764 -49.3616 67.2005 -51.0326 77.0821 -166.3557 67.9698 -163.9155 -47.3533 69.7706 -169.1047 -49.6812 -52.7444 68.3803 -172.1962 -172.5407 -51.416 68.0075 -24.8178 -152.0147 88.9519 -147.264 85.5391 -33.4944 96.1455 -31.0513 -150.0848 58.084 -64.2486 174.2889 -176.0678 61.5995 -59.863 -57.8853 179.7821 58.3196 -51.273 67.9334 -170.69 -176.6915 -57.4851 63.8916 67.4554 -173.3382 -51.9616 60.2791 -62.6664 -179.7278 178.1732 55.2277 -61.8337 -60.695 176.3595 59.2981 -49.1989 71.4838 -168.2128 -177.625 -56.9423 63.3611 64.7764 -174.5409 -54.2375 164.7768 -16.0279 -68.1194 111.0759 49.4828 -131.3219 179.6764 -58.3329 57.4695 56.6283 178.619 -65.5786 -64.8399 57.1508 172.9532 -20.6957 100.8653 -141.1833 -140.7501 -19.1891 98.7623 101.0092 -137.4298 -19.4784 -1.6634 -179.9724 179.1404 0.8314 -154.5892 -34.4758 83.9329 83.4137 -156.4729 -38.0642 -33.1853 86.9281 -154.6631 -176.2439 59.809 -59.2922 57.6947 -66.2523 174.6465 -62.0303 174.0226 54.9215 53.718 -66.4398 172.9788 179.5741 59.4163 -61.165 -61.1173 178.7248 58.1435 -41.856 137.9044 136.4794 -43.7601 1.341 120.7614 -119.1072 -177.023 -57.6026 62.5288 -94.1196 135.6395 19.3788 86.1152 -44.1257 -160.3864 167.0288 -70.1255 46.3358 -62.2215 60.6242 177.0855 55.8608 178.7065 -64.8322 -161.6622 -43.1352 78.498 69.3964 -172.0766 -50.4433 -48.1133 70.4136 -167.9531 -178.4294 -54.5987 62.6931 58.1168 -178.0524 -60.7606 -57.6361 66.1946 -176.5136 66.1727 -174.7815 -54.5065 -56.6631 62.3828 -177.3423 -175.106 -56.0602 64.2148 -75.3729 103.0844 47.3076 -134.2351 166.6027 -14.94</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="431">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
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                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 77.75 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00000717 0.00000000</array>
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                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="855">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000042 0.000007</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.754854e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 42 42 42 43 43 43 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 50 51 51 52 52 52 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">15 16 15 21 18 24 24 34 20 41 27 38 33 109 38 113 41 49 44 119 50 56 53 61 61 17 19 18 22 62 20 30 63 25 31 23 32 64 22 65 23 27 66 67 68 69 70 26 28 26 71 72 73 74 29 75 33 76 77 36 40 78 79 80 81 82 83 84 85 86 87 35 88 35 39 89 42 90 37 91 92 38 43 93 44 46 47 94 95 96 97 45 98 99 100 101 102 103 104 105 106 48 107 108 110 111 112 51 114 50 115 116 50 52 117 118 53 54 120 121 122 55 123 124 125 57 58 126 127 128 129 59 130 131 132 133 134 60 61 135 136 137 138</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="143">1.4424 1.4406 1.4293 1.4442 1.4472 1.4414 1.4121 1.4448 1.4407 1.4107 1.4571 1.4288 1.4286 0.9677 1.4197 0.969 1.4309 1.4428 1.418 0.9697 1.4236 1.4225 1.2309 1.2644 1.2626 1.5374 1.5558 1.5583 1.5527 1.098 1.5382 1.5398 1.0924 1.5612 1.5341 1.5424 1.5369 1.0907 1.5372 1.0925 1.5314 1.5434 1.0994 1.0903 1.0937 1.0921 1.0938 1.5327 1.5399 1.535 1.0931 1.0935 1.0937 1.0924 1.5386 1.0982 1.5248 1.093 1.095 1.5419 1.5305 1.0957 1.095 1.0907 1.0942 1.0927 1.0899 1.0953 1.0952 1.0896 1.0956 1.5478 1.1 1.5466 1.5441 1.0985 1.5353 1.0987 1.5464 1.0934 1.0968 1.5348 1.5335 1.0941 1.5384 1.543 1.5179 1.0927 1.0913 1.0962 1.0959 1.5311 1.0955 1.0938 1.0929 1.093 1.0952 1.0943 1.0942 1.1024 1.0918 1.5495 1.0938 1.0939 1.0956 1.0939 1.0922 1.3486 1.0858 1.5414 1.0928 1.0949 1.5374 1.5291 1.0968 1.1007 1.5058 1.5156 1.094 1.0937 1.0932 1.532 1.0932 1.0962 1.0939 1.5513 1.5382 1.095 1.0987 1.0932 1.0984 1.5448 1.0966 1.097 1.0925 1.0951 1.094 1.5337 1.5586 1.0961 1.0938 1.0962 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="281">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="281">15 15 18 24 20 27 33 38 41 44 50 1 1 1 2 2 17 1 1 1 18 18 22 15 15 15 20 20 30 3 3 3 16 16 25 15 15 15 23 23 32 5 5 5 17 17 22 2 2 2 23 23 27 16 16 16 20 20 67 19 19 19 21 21 69 3 3 3 4 4 26 18 18 18 26 26 71 24 24 24 25 25 73 6 6 6 21 21 29 24 24 24 33 33 76 27 27 27 36 36 40 17 17 17 79 79 80 18 18 18 82 82 83 19 19 19 85 85 86 7 7 7 28 28 35 4 4 4 35 35 39 33 33 33 34 34 42 29 29 29 37 37 91 36 36 36 38 38 43 6 6 6 8 8 37 34 34 34 46 46 47 29 29 29 95 95 96 5 5 5 9 9 45 35 35 35 99 99 100 37 37 37 102 102 103 10 10 10 38 38 105 41 41 41 48 48 107 39 39 39 110 110 111 39 39 51 45 45 45 50 50 115 9 9 9 50 50 52 11 11 11 48 48 49 47 47 53 49 49 49 120 120 121 12 12 51 51 51 51 123 123 124 53 53 53 57 57 58 11 11 11 127 127 128 55 55 55 59 59 130 55 55 55 132 132 133 57 57 57 60 60 61 59 59 59 136 136 137 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="281">1 2 3 4 5 6 7 8 9 10 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 52 52 52 52 52 52 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 57 57 57 57 57 57 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 61 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="281">16 21 24 34 41 38 109 113 49 119 56 2 17 19 17 19 19 18 22 62 22 62 62 20 30 63 30 63 63 16 25 31 25 31 31 23 32 64 32 64 64 17 22 65 22 65 65 23 27 66 27 66 66 20 67 68 67 68 68 21 69 70 69 70 70 4 26 28 26 28 28 26 71 72 71 72 72 25 73 74 73 74 74 21 29 75 29 75 75 33 76 77 76 77 77 36 40 78 40 78 78 79 80 81 80 81 81 82 83 84 83 84 84 85 86 87 86 87 87 28 35 88 35 88 88 35 39 89 39 89 89 34 42 90 42 90 90 37 91 92 91 92 92 38 43 93 43 93 93 8 37 44 37 44 44 46 47 94 47 94 94 95 96 97 96 97 97 9 45 98 45 98 98 99 100 101 100 101 101 102 103 104 103 104 104 38 105 106 105 106 106 48 107 108 107 108 108 110 111 112 111 112 112 51 114 114 50 115 116 115 116 116 50 52 117 52 117 117 48 49 118 49 118 118 53 54 54 120 121 122 121 122 122 51 55 55 123 124 125 124 125 125 57 58 126 58 126 126 127 128 129 128 129 129 59 130 131 130 131 131 132 133 134 133 134 134 60 61 135 61 135 135 136 137 138 137 138 138 14 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="281">124.485 111.3888 111.8057 115.4463 116.8486 120.5325 107.4531 106.9689 118.6196 104.9183 114.3786 104.3313 110.416 109.4426 108.0077 104.5249 118.9623 111.1592 115.8723 103.1963 115.3978 102.9511 106.4691 111.6535 111.6854 108.1022 109.8246 107.2104 108.1854 110.8499 105.297 108.959 111.0842 109.4372 111.1416 100.1372 115.3527 108.5594 111.0863 112.0139 109.4535 111.1761 110.0481 108.2057 112.3596 106.8826 107.9819 104.5194 114.4889 107.6214 117.5758 108.1824 104.021 117.7506 110.3019 107.4413 107.0083 107.2797 106.4965 101.3147 111.058 112.9127 111.2124 111.8894 108.3848 108.7432 104.4969 110.8519 108.7343 110.0341 113.7501 105.1078 112.2714 109.7897 112.0898 110.8584 106.7787 104.1508 107.595 112.3025 111.8177 113.0286 107.8509 108.4475 109.8874 103.6684 120.7234 104.8445 107.8549 111.4568 110.2716 108.5052 109.9679 109.4026 107.1231 112.0685 114.2623 103.4228 112.023 106.5969 107.6999 110.1235 110.6666 111.9596 108.2677 107.9602 107.7361 110.6667 110.6909 110.5488 108.8105 107.7807 108.2529 112.3947 111.148 109.4736 108.0294 107.3509 108.2892 107.3611 113.2202 109.5559 110.4206 108.3341 107.8539 111.1905 106.5056 107.8808 118.8835 106.1726 105.6462 106.1115 112.2103 107.0193 116.4161 106.6303 107.957 113.6172 109.8847 108.0317 108.3845 109.616 107.1114 110.4407 111.2495 108.0292 113.6657 104.5395 108.5385 111.1032 111.3254 102.8915 108.1606 108.7627 114.5452 110.8763 113.3944 104.9543 112.8187 107.1067 107.1005 111.1269 111.6538 109.675 108.8012 108.0857 107.3606 107.72 114.0015 103.8624 112.5245 109.3658 108.9575 112.1487 111.5533 109.4647 107.8653 107.6831 107.9616 109.8249 110.9441 112.331 107.9073 107.3699 108.299 112.6408 111.3483 107.5742 107.3789 109.994 107.8111 111.7726 107.5802 109.2875 110.9146 110.1609 106.9708 110.6725 111.9401 110.4237 108.1164 107.5822 107.9525 128.6606 115.736 115.5989 111.6811 110.0431 110.0235 109.2871 108.4491 107.2394 110.5734 110.9659 105.2042 114.2854 107.281 108.0221 113.1155 106.4531 109.2411 111.7368 108.6436 107.4785 121.6406 119.9796 118.3589 109.6138 112.2064 110.0063 108.1355 108.5297 108.2581 120.0889 118.0283 121.8824 110.1697 111.3256 112.7916 107.7056 107.7565 106.8714 110.9581 114.5549 102.8197 113.5823 106.4811 107.4698 112.0541 106.6489 112.4197 108.2834 108.5784 108.7191 114.3941 109.9784 108.3265 108.8518 108.1452 106.8644 108.402 111.4261 112.9003 107.8493 108.1846 107.9148 109.9434 110.2167 108.5315 111.9156 108.7857 107.3454 109.9941 111.1245 111.7497 107.5993 108.581 107.6527 126.7216 116.7202 116.5375</array>
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                        <array dataType="xsd:double" dictRef="cc:dihed" size="430">155.9805 40.1601 -92.6308 115.2025 -19.1325 -135.067 100.915 -141.5926 -13.9882 -13.0158 -143.0635 101.8483 -132.6119 -12.3961 106.9004 143.18 27.2001 -95.7312 65.8881 179.1052 -55.7013 60.7004 -168.3645 -55.3377 -111.2378 123.6171 5.8443 58.4985 -67.1276 174.4372 110.4046 -23.4949 -138.5524 87.3477 -33.2701 -156.4196 -175.7953 62.0699 -58.3565 50.5282 172.9967 -62.0328 -159.0864 -32.5882 88.647 -24.5949 103.3041 -140.1141 -51.2365 69.4603 -172.6166 -71.8932 165.0189 49.2476 64.9892 -176.6876 -57.6268 -55.776 67.629 -173.467 -169.2741 -45.8691 73.0349 71.954 -164.6409 -45.737 -76.6329 164.0825 40.8636 34.6281 -84.6565 152.1246 155.1846 35.9 -87.3189 -72.5443 170.7501 47.659 62.0228 -54.6829 -177.7739 177.567 60.8614 -62.2296 13.8698 137.0356 -107.2692 -118.5341 4.6317 120.327 127.9457 -108.8885 6.8067 -71.1172 52.7227 170.9968 164.4295 -71.7307 46.5434 47.1086 170.9485 -70.7774 -179.1223 61.2074 -59.0009 -54.6874 -174.3577 65.4341 62.0232 -57.6471 -177.8554 -7.5017 -129.6078 111.7793 112.5594 -9.5467 -128.1596 -125.335 112.559 -6.054 -62.8677 57.8522 177.7949 175.7794 -63.5008 56.442 52.7224 173.4422 -66.615 -41.4734 76.7196 -161.2979 80.88 -160.927 -38.9445 -156.3743 -38.1813 83.8012 55.1146 -66.1053 174.3123 -57.9298 -179.1497 61.2679 177.8589 56.639 -62.9434 92.8281 -31.9872 -145.9494 -31.6372 -156.4524 89.5853 -149.2607 85.9241 -28.0382 34.4842 -83.5971 155.0339 162.6778 44.5964 -76.7726 -79.9852 161.9334 40.5644 -91.9451 36.0357 157.805 144.7786 -87.2407 34.5287 25.2234 153.2042 -85.0265 -30.3108 88.5086 -152.9584 -146.2969 -27.4775 91.0556 90.7164 -150.4642 -31.9312 -67.7239 54.7095 171.7485 52.6 175.0333 -67.9276 174.8724 -62.6942 54.3448 22.9507 -92.9449 145.1205 145.1744 29.2788 -92.6557 -95.614 148.4904 26.5559 56.0443 -175.1592 -58.3887 -71.2879 57.5086 174.2792 168.4107 -62.7928 53.9778 -179.5411 -55.6799 62.2258 57.8511 -178.2878 -60.382 -59.5417 64.3194 -177.7748 -30.2847 91.3296 -152.1327 -160.2473 -38.6331 77.9047 82.1861 -156.1997 -39.6619 -67.8208 53.8577 172.7329 60.9986 -177.3229 -58.4478 177.9039 -60.4175 58.4576 177.2773 49.0979 -69.1472 56.8667 -71.3128 170.4421 -61.3336 170.487 52.2419 -58.0994 67.5499 -171.9427 177.7154 -56.6353 63.8721 58.9852 -175.3656 -54.8582 -177.4764 -49.3616 67.2005 -51.0326 77.0821 -166.3557 67.9698 -163.9155 -47.3533 69.7706 -169.1047 -49.6812 -52.7444 68.3803 -172.1962 -172.5407 -51.416 68.0075 -24.8178 -152.0147 88.9519 -147.264 85.5391 -33.4944 96.1455 -31.0513 -150.0848 58.084 -64.2486 174.2889 -176.0678 61.5995 -59.863 -57.8853 179.7821 58.3196 -51.273 67.9334 -170.69 -176.6915 -57.4851 63.8916 67.4554 -173.3382 -51.9616 60.2791 -62.6664 -179.7278 178.1732 55.2277 -61.8337 -60.695 176.3595 59.2981 -49.1989 71.4838 -168.2128 -177.625 -56.9423 63.3611 64.7764 -174.5409 -54.2375 164.7768 -16.0279 -68.1194 111.0759 49.4828 -131.3219 179.6764 -58.3329 57.4695 56.6283 178.619 -65.5786 -64.8399 57.1508 172.9532 -20.6957 100.8653 -141.1833 -140.7501 -19.1891 98.7623 101.0092 -137.4298 -19.4784 -1.6634 -179.9724 179.1404 0.8314 -154.5892 -34.4758 83.9329 83.4137 -156.4729 -38.0642 -33.1853 86.9281 -154.6631 -176.2439 59.809 -59.2922 57.6947 -66.2523 174.6465 -62.0303 174.0226 54.9215 53.718 -66.4398 172.9788 179.5741 59.4163 -61.165 -61.1173 178.7248 58.1435 -41.856 137.9044 136.4794 -43.7601 1.341 120.7614 -119.1072 -177.023 -57.6026 62.5288 -94.1196 135.6395 19.3788 86.1152 -44.1257 -160.3864 167.0288 -70.1255 46.3358 -62.2215 60.6242 177.0855 55.8608 178.7065 -64.8322 -161.6622 -43.1352 78.498 69.3964 -172.0766 -50.4433 -48.1133 70.4136 -167.9531 -178.4294 -54.5987 62.6931 58.1168 -178.0524 -60.7606 -57.6361 66.1946 -176.5136 66.1727 -174.7815 -54.5065 -56.6631 62.3828 -177.3423 -175.106 -56.0602 64.2148 -75.3729 103.0844 47.3076 -134.2351 166.6027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="430">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX = 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0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">138</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 cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0575921 0.0227611 0.0190485</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2890.70346171</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   417 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">417 vectors produced by pass  0 Test12= 2.51D-13 1.00D-09 XBig12= 3.66D+02 5.34D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    48 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">417 vectors produced by pass  1 Test12= 2.51D-13 1.00D-09 XBig12= 4.06D+01 1.07D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">414 vectors produced by pass  2 Test12= 2.51D-13 1.00D-09 XBig12= 2.96D-01 5.37D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">414 vectors produced by pass  3 Test12= 2.51D-13 1.00D-09 XBig12= 8.32D-04 1.96D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">414 vectors produced by pass  4 Test12= 2.51D-13 1.00D-09 XBig12= 1.08D-06 8.94D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">196 vectors produced by pass  5 Test12= 2.51D-13 1.00D-09 XBig12= 1.02D-09 2.99D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  6 Test12= 2.51D-13 1.00D-09 XBig12= 8.97D-13 5.66D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 2.51D-13 1.00D-09 XBig12= 9.18D-16 2.53D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 2.51D-13 1.00D-09 XBig12= 1.49D-15 1.05D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  2284 with   417 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      699.35 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT332352S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  5 09:35:50 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="138">O O O O O O O O O O O O O O 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 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 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 H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="138">-0.571022 -0.570480 -0.562645 -0.561073 -0.539065 -0.586025 -0.584847 -0.564564 -0.554650 -0.571080 -0.528609 -0.497750 -0.656107 -0.674685 0.583207 0.196810 -0.108173 0.286017 -0.109812 0.172808 0.197040 -0.234369 -0.230035 0.542034 -0.242512 -0.238046 0.156808 -0.186540 -0.066085 -0.337035 -0.328859 -0.343112 0.161621 0.159352 -0.088403 -0.171747 -0.071013 0.464619 -0.124610 -0.357755 0.404558 -0.329273 -0.334919 0.043840 -0.227137 -0.333569 -0.079407 -0.215210 0.166637 0.169588 0.050981 -0.326335 0.381100 -0.376993 -0.121780 -0.096521 -0.183535 -0.341378 -0.093725 -0.318746 0.513358 0.098194 0.107495 0.125959 0.101010 0.090522 0.120952 0.116682 0.119071 0.103708 0.119448 0.117597 0.121937 0.116164 0.100679 0.105645 0.110397 0.102783 0.102494 0.124828 0.109498 0.101685 0.128136 0.104430 0.101995 0.130240 0.097731 0.090850 0.106316 0.096631 0.103894 0.088544 0.115293 0.136853 0.145538 0.095296 0.096899 0.115134 0.113623 0.108376 0.106475 0.103454 0.111840 0.104596 0.084779 0.114998 0.114360 0.112326 0.324028 0.111093 0.116221 0.113977 0.320666 0.099427 0.115940 0.109448 0.098390 0.101032 0.324769 0.110697 0.108351 0.114848 0.117599 0.127978 0.128461 0.112415 0.100388 0.110453 0.122793 0.088650 0.098078 0.124590 0.104291 0.106085 0.064166 0.098600 0.088051 0.082017</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">O O O O O O O O O O O O O O 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 C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="61">-0.571022 -0.570480 -0.562645 -0.561073 -0.539065 -0.586025 -0.260820 -0.243898 -0.554650 -0.246311 -0.528609 -0.497750 -0.656107 -0.674685 0.583207 0.295005 -0.000678 0.286017 0.016147 0.273817 0.287562 0.003265 -0.007256 0.542034 -0.005466 0.000055 0.257487 0.029502 0.036698 -0.000215 0.005392 -0.013145 0.252471 0.265668 0.008228 0.020691 0.044280 0.464619 0.012243 -0.020023 0.519692 -0.000799 -0.015029 0.243617 -0.000451 0.007722 0.020020 0.010178 0.265026 0.270620 0.050981 0.007561 0.381100 -0.002954 -0.009365 0.237113 0.003193 -0.006412 -0.029558 -0.050078 0.513358</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00001</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">731.899 28.083 708.221 14.220 -6.152 657.924</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">759.564 9.629 749.066 5.526 -3.150 717.977</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-4.5452 -0.0035 -0.0009 0.0012 3.8540 4.5626 10.9054 12.9964 15.6834</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="408">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="408">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="408">10.7590 12.2987 15.5596 20.2213 22.6805 27.7974 30.3720 32.9113 35.2692 41.8517 44.1243 45.7375 50.6895 51.9728 58.7994 60.4316 65.2188 74.3583 78.2646 89.5104 93.1381 95.8267 98.9391 108.2058 110.2081 115.9054 119.5497 123.6982 129.5306 135.0485 138.2967 144.1474 155.0470 160.7228 165.8250 171.1635 173.7773 182.2055 184.1739 189.3866 201.8360 205.0876 208.9066 211.4436 215.0223 218.4606 222.6092 224.9878 227.8974 230.1064 230.2825 235.9637 237.6237 239.2711 248.0573 248.5924 254.0187 256.8317 264.1168 270.8015 275.4326 278.6320 287.4300 288.8067 290.4060 296.0567 298.3660 299.1791 301.8606 306.8471 309.0509 309.9626 315.7707 323.6915 326.9668 329.4026 340.2918 347.5560 362.9904 363.7642 378.0327 379.9845 383.5057 390.1399 391.8791 397.0072 402.4870 406.5487 420.5833 434.6335 439.7786 442.5675 449.8048 451.9932 464.0041 466.9175 475.0539 489.8186 492.6701 498.0323 507.3928 507.8215 525.1532 533.9549 537.7495 545.1205 552.3043 562.2642 565.4356 575.1550 575.9910 617.7299 619.6071 624.9686 636.1446 642.8028 645.3918 662.0573 671.6157 678.8941 681.5769 699.1373 718.2651 730.7456 733.4978 739.0067 762.3660 766.1580 776.0110 787.0343 788.2264 794.7884 810.4194 831.8230 837.7426 841.1308 842.2771 857.6599 858.5519 860.0295 865.8809 870.3032 872.0696 878.3380 886.6395 898.3170 902.5196 906.6879 909.1245 910.4799 926.5396 934.1811 935.9691 944.1437 948.8973 954.2341 956.7824 962.0601 975.0559 982.2162 983.1195 989.9430 990.4040 991.6369 992.8522 997.2501 1004.6350 1011.3606 1014.0047 1015.2644 1016.6497 1018.9863 1020.3848 1021.9915 1027.3722 1032.3388 1038.2416 1039.8580 1043.6032 1045.5275 1058.2385 1060.9938 1062.0481 1063.2821 1065.5685 1068.2924 1074.0995 1075.8306 1077.3950 1090.2889 1091.7361 1102.0848 1103.4984 1106.6531 1114.1857 1115.1721 1116.0042 1118.6388 1124.1048 1124.7823 1128.0038 1132.2678 1132.7541 1138.2312 1142.1850 1144.3635 1148.2553 1153.8836 1159.2415 1165.5447 1172.7972 1175.2101 1175.6317 1181.0685 1187.4499 1192.4068 1193.4978 1198.5038 1202.9078 1210.5980 1216.6252 1223.6914 1224.7888 1232.2426 1234.4310 1235.1973 1235.8185 1243.4830 1252.0581 1255.0006 1259.4724 1264.0040 1271.5746 1278.7574 1292.7170 1297.6974 1309.0673 1311.0769 1313.9366 1318.7604 1319.5491 1323.4414 1324.6872 1330.8326 1333.8136 1336.4510 1338.5031 1340.8758 1342.6129 1344.9155 1345.2372 1353.4282 1356.7552 1358.6007 1364.1105 1365.6908 1368.0136 1369.1917 1372.0987 1378.7906 1379.7315 1383.0087 1383.7359 1384.3006 1388.1347 1388.4034 1395.2433 1395.9052 1396.8553 1398.8167 1400.3301 1404.8949 1407.7152 1409.1217 1411.4687 1411.6129 1411.9465 1413.8621 1415.4910 1418.3890 1418.9081 1420.8575 1422.1306 1422.5636 1426.2901 1427.6569 1428.0842 1433.0742 1437.2568 1441.1861 1442.6133 1446.5690 1452.0065 1481.8136 1482.6620 1487.2555 1487.3390 1487.7907 1491.7619 1492.9118 1494.3336 1494.8639 1496.8636 1497.1312 1497.6784 1498.0878 1498.6567 1498.8153 1499.0441 1500.2678 1501.8045 1502.7282 1504.0518 1505.5354 1506.0186 1506.6605 1507.3794 1508.2823 1509.7531 1513.1330 1516.0014 1516.1394 1517.0414 1517.1052 1521.9139 1524.8916 1525.1385 1532.4475 1672.7359 1674.2882 1727.8945 2983.1917 3002.5413 3002.8503 3006.0141 3006.8650 3013.7099 3021.9621 3025.3592 3026.0271 3034.0815 3034.7940 3035.8056 3040.2906 3042.3244 3042.3565 3044.9079 3045.7790 3048.0178 3048.3333 3050.3641 3051.5879 3055.1796 3055.4418 3056.8590 3057.5241 3059.9564 3067.1081 3067.2677 3069.1639 3069.8809 3071.6065 3073.9694 3074.9604 3078.4243 3080.8048 3083.6613 3083.6801 3086.5826 3089.6514 3094.0135 3094.9078 3100.0935 3102.9738 3103.4128 3104.6559 3108.3793 3109.4902 3113.9090 3115.7019 3117.0857 3117.5534 3118.7519 3120.5233 3120.7441 3121.8610 3123.0979 3125.9820 3128.3080 3128.5275 3128.8029 3129.3052 3130.4356 3131.0292 3132.3205 3134.0646 3137.7106 3137.8305 3138.3156 3143.9548 3150.9776 3152.4361 3166.4511 3167.7556 3191.6667 3769.8135 3782.2165 3797.4063</array>
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