Task GeometryOptimization
GeometryOptimization
    Method FIRE
End
System
    Atoms
        H 4.78580548091879 -2.13753920197164 9.75016597755284 adf.R=1.30
        H 0.84212295373819 -1.21715649075673 8.17669424846849 adf.R=1.30
        H 1.05014893686151 -1.42625530796617 9.936220869643231 adf.R=1.30
        H 1.15049921964316 -2.84182158209425 8.844087156117659 adf.R=1.30
        C 5.10994483047402 -5.76828504752339 6.2867237200287 adf.R=2.00
        C 3.93600518874158 -5.60873498897327 4.18979469149426 adf.R=2.00
        C 5.39218832041586 -7.10279613140275 6.02674225856581 adf.R=2.00
        H 5.50510899868527 -5.30321869189547 7.19162481143541 adf.R=1.30
        C 4.21920734774034 -6.94989045230065 3.92771110338565 adf.R=2.00
        H 3.34119152181923 -5.04219342554638 3.46982148891333 adf.R=1.30
        C 4.92531309556835 -7.73222919562617 4.85943876744418 adf.R=2.00
        H 6.00396753494543 -7.66594333968002 6.73369116917965 adf.R=1.30
        H 3.83966710472303 -7.4073751279767 3.010788007489 adf.R=1.30
        C 5.14602661943328 -9.18292847401244 4.6778567575948 adf.R=2.00
        C 5.04312988341945 -10.04064878113178 5.78981073099665 adf.R=2.00
        C 5.46298562697644 -9.74486663539901 3.42984135575368 adf.R=2.00
        C 5.26104575574334 -11.41134370012893 5.66498489266151 adf.R=2.00
        H 4.76621340224697 -9.62862894663575 6.76161595212007 adf.R=1.30
        C 5.67715095371289 -11.11842081876314 3.30828633313293 adf.R=2.00
        H 5.57235022917247 -9.097198839175791 2.55964811976448 adf.R=1.30
        C 5.58113401601358 -11.95652779621278 4.41984415613763 adf.R=2.00
        H 5.17430563768472 -12.05582292062816 6.54203744604835 adf.R=1.30
        H 5.93837587580542 -11.54587082189346 2.34464613331385 adf.R=1.30
        C -1.58415090923445 0.26350192050742 5.19175283392258 adf.R=2.00
        C -2.90675000081982 0.45567770226118 4.66023104143784 adf.R=2.00
        H -3.2549828024419 1.46350572518065 4.93216415965263 adf.R=1.30
        H -3.5991930655546 -0.28925725142976 5.07886029361424 adf.R=1.30
        H -2.89134981226059 0.35858572172434 3.56497228563924 adf.R=1.30
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        C -8.60869795 0.05282067 0.0 region=Region_1 adf.R=2.00
        C -9.98772177 0.05588335 0.0 region=Region_1 adf.R=2.00
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        C -7.86834562 1.24784529 0.0 region=Region_1 adf.R=2.00
        C -8.57360703 2.48082433 0.0 region=Region_1 adf.R=2.00
        C -10.00487164 2.48261344 0.0 region=Region_1 adf.R=2.00
        C -10.72178793 1.25223992 0.0 region=Region_1 adf.R=2.00
        C -7.85388343 3.71674382 0.0 region=Region_1 adf.R=2.00
        C -8.56157589 4.94145949 0.0 region=Region_1 adf.R=2.00
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        C -10.70862494 3.72509577 0.0 region=Region_1 adf.R=2.00
        C -7.84741254 6.17822903 0.0 region=Region_1 adf.R=2.00
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        C -10.70434192 6.18612107 0.0 region=Region_1 adf.R=2.00
        C -7.81371637 8.607615040000001 0.0 region=Region_1 adf.R=2.00
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        C 4.33320688 -12.30533408 0.0 region=Region_1 adf.R=2.00
        C -10.74482817 8.62141201 0.0 region=Region_1 adf.R=2.00
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        C -2.14245744 8.59148272 0.0 region=Region_1 adf.R=2.00
        H -1.01857502 -12.34292538 0.0 region=Region_1 adf.R=1.30
        C 4.29452839 4.85875679 0.0 region=Region_1 adf.R=2.00
        C 2.16147316 3.68185144 0.0 region=Region_1 adf.R=2.00
        H 0.26593925 9.55358406 0.0 region=Region_1 adf.R=1.30
        C 0.74050126 -3.7272573 0.0 region=Region_1 adf.R=2.00
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        H -16.06116785 6.22243762 0.0 region=Region_1 adf.R=1.30
        H -4.02394588 9.557630209999999 0.0 region=Region_1 adf.R=1.30
        C 0.7159138900000001 -1.2721114 0.0 region=Region_1 adf.R=2.00
        C 6.44234174 1.15934494 0.0 region=Region_1 adf.R=2.00
        C 0.0 0.0 0.0 region=Region_1 adf.R=2.00
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        C 2.19644605 -13.548748 0.0 region=Region_1 adf.R=2.00
        C 2.85630899 7.38416431 0.0 region=Region_1 adf.R=2.00
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        C 0.73908796 -6.17768882 0.0 region=Region_1 adf.R=2.00
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        C 2.87001761 2.43636859 0.0 region=Region_1 adf.R=2.00
        C 2.15382686 1.21201135 0.0 region=Region_1 adf.R=2.00
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        C 4.97677755 3.67496304 0.0 region=Region_1 adf.R=2.00
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        C -9.086698996914579 5.19033412311083 3.47862710757583 adf.R=2.00
        H -9.139014656288071 4.01983614372461 6.67804551730448 adf.R=1.30
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        C 0.58968332956568 2.67468098298394 3.21262530285916 adf.R=2.00
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        C 0.2423285600576 5.20225905465497 3.23809195722572 adf.R=2.00
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        C -1.87282346981464 1.09453821103493 9.071277900623169 adf.R=2.00
        C -0.7231358574909 3.27751947040402 9.711515530397049 adf.R=2.00
        H 0.00700303299837 4.0338534856445 9.387045529294131 adf.R=1.30
        H -0.3653617318052 2.82662311290052 10.65053032907617 adf.R=1.30
        H -1.67774782389788 3.79126447003034 9.910206247832679 adf.R=1.30
        H -2.86598098671018 1.49078383988869 9.33472244939877 adf.R=1.30
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        H -1.99403816895883 0.3468852448792 8.272534002309269 adf.R=1.30
        H 1.11164033414841 5.3838256223353 2.58954224307649 adf.R=1.30
        H 0.10151306882864 6.08127265767636 3.88547081382592 adf.R=1.30
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        H -0.34275096982047 2.49361831208194 2.65437936352339 adf.R=1.30
        H 0.78276159517091 1.79528709771984 3.84176992695463 adf.R=1.30
        N 1.00775041883517 2.63156488164802 6.5991979987376 adf.R=1.83
        C 2.07822391836222 3.29292738292894 6.98209101242319 adf.R=2.00
        C 3.35382809626362 2.72616768588412 7.18498757690265 adf.R=2.00
        C 3.74170425850032 1.39133585910807 7.0190742939502 adf.R=2.00
        N 2.94439765975328 0.38305639606509 6.67386732775065 adf.R=1.83
        Cu 1.12499980363702 0.66572279287866 6.26361978328057 adf.R=1.883
        C 2.05832763584851 4.81468025082845 7.20265965976259 adf.R=2.00
        F 0.8172002573541 5.34419145703591 7.29361954455995 adf.R=1.72
        C 5.23090554730964 1.09428245474213 7.23920334401164 adf.R=2.00
        H 5.75522373366368 -13.02869637599901 4.31285519243358 adf.R=1.30
        F 2.69719198896321 5.45505947453133 6.17079791269826 adf.R=1.72
        F 2.72233788638357 5.15957239541743 8.34790043798991 adf.R=1.72
        H 4.13056793189997 3.41769134591355 7.49312445171167 adf.R=1.30
        F 5.82410610881486 0.66547340798937 6.08764368941434 adf.R=1.72
        F 5.41935722597428 0.1224286823144 8.177106500995791 adf.R=1.72
        F 5.94045714773359 2.18089738786492 7.65960329235106 adf.R=1.72
        C 3.39935251672445 -0.94326945591434 6.39539531079536 adf.R=2.00
        C 3.73298528716858 -1.27175521101717 5.06973751345892 adf.R=2.00
        C 3.35877794922503 -1.92802193549744 7.40108100256058 adf.R=2.00
        C 4.03057873384082 -2.59639295942346 4.75563938766741 adf.R=2.00
        C 3.67269398330021 -0.2242847378497 3.98384364646617 adf.R=2.00
        C 3.66614318386211 -3.24266099719912 7.04690878232125 adf.R=2.00
        C 2.91312518810224 -1.55182684161694 8.80193764851912 adf.R=2.00
        C 4.00788503988237 -3.60077977931289 5.72987188847942 adf.R=2.00
        H 4.30802940702951 -2.85325524991382 3.73163433999416 adf.R=1.30
        C 4.94881537485834 -0.20436950723995 3.13978614426497 adf.R=2.00
        H 3.57868241560996 0.7622441223511 4.46279803777753 adf.R=1.30
        C 2.39477132079481 -0.45925133932366 3.16318834704836 adf.R=2.00
        H 3.61254333274649 -4.0226776484851 7.80740225061732 adf.R=1.30
        H 3.09516245440103 -0.47253612210728 8.92089850549608 adf.R=1.30
        C 3.70388537701813 -2.27347866710154 9.89894332352341 adf.R=2.00
        C 1.3974489523931 -1.77314298721265 8.950275734028221 adf.R=2.00
        C 4.34904656942668 -4.99839291296049 5.39060287936154 adf.R=2.00
        H 4.94510207248645 0.66042028790787 2.46436363190199 adf.R=1.30
        H 5.04273729023948 -1.1117992674612 2.52672202345955 adf.R=1.30
        H 5.83683578848585 -0.138431263245 3.78304420966298 adf.R=1.30
        H 2.22664150331159 0.3564335237691 2.44977949721581 adf.R=1.30
        H 1.5169616148269 -0.51775531266909 3.82649003676978 adf.R=1.30
        H 2.45592640560594 -1.40858396884098 2.60897795547516 adf.R=1.30
        H 3.49056828225183 -3.35383329824584 9.913540626194351 adf.R=1.30
        H 3.43349940622414 -1.868597192566 10.88650163626919 adf.R=1.30
    End
    BondOrders
         1 271 1.0
         2 272 1.0
         3 272 1.0
         4 272 1.0
         5 7 1.5
         5 8 1.0
         5 273 1.5
         6 9 1.5
         6 10 1.0
         6 273 1.5
         7 11 1.5
         7 12 1.0
         9 11 1.5
         9 13 1.0
         11 14 1.0
         14 15 1.5
         14 16 1.5
         15 17 1.5
         15 18 1.0
         16 19 1.5
         16 20 1.0
         17 21 1.5
         17 22 1.0
         19 21 1.5
         19 23 1.0
         21 250 1.0
         24 25 1.0
         24 221 3.0
         25 26 1.0
         25 27 1.0
         25 28 1.0
         29 159 1.0
         30 31 2.0
         30 33 1.0
         30 91 1.0
         31 36 1.0
         31 100 1.0
         32 66 1.0
         33 34 2.0
         33 135 1.0
         34 35 1.0
         34 37 1.0
         35 36 2.0
         35 40 1.0
         36 102 1.0
         37 38 2.0
         37 143 1.0
         38 39 1.0
         38 41 1.0
         39 40 2.0
         39 44 1.0
         40 114 1.0
         41 42 2.0
         41 151 1.0
         42 43 1.0
         42 45 1.0
         43 44 2.0
         43 49 1.0
         44 175 1.0
         45 67 1.0
         45 159 2.0
         46 48 1.0
         46 97 2.0
         46 122 1.0
         47 88 1.5
         47 101 1.0
         47 110 1.5
         48 71 1.5
         48 160 1.5
         49 112 2.0
         49 115 1.0
         50 54 1.5
         50 55 1.5
         50 74 1.0
         51 57 2.0
         51 81 1.0
         51 142 1.0
         52 120 1.0
         52 152 2.0
         52 172 1.0
         53 113 1.0
         54 89 1.5
         54 184 1.0
         55 84 1.5
         55 165 1.0
         56 174 1.0
         57 58 1.0
         57 182 1.0
         58 63 2.0
         58 146 1.0
         59 123 1.0
         60 87 1.0
         60 108 2.0
         60 176 1.0
         61 108 1.0
         62 152 1.0
         63 65 1.0
         63 129 1.0
         64 75 1.0
         64 76 2.0
         64 185 1.0
         65 66 2.0
         65 68 1.0
         66 164 1.0
         68 85 1.0
         68 161 2.0
         69 70 1.0
         69 86 2.0
         69 111 1.0
         70 93 2.0
         70 160 1.0
         71 72 1.0
         71 178 1.5
         72 119 2.0
         72 130 1.0
         73 74 1.5
         73 96 1.5
         73 186 1.0
         74 170 1.5
         75 77 1.5
         75 126 1.5
         76 92 1.0
         76 145 1.0
         77 84 1.0
         77 89 1.5
         78 124 1.0
         79 155 1.0
         80 83 1.0
         80 105 1.0
         80 156 2.0
         81 110 1.0
         81 150 2.0
         82 96 1.0
         83 90 1.0
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         84 85 1.5
         85 127 1.5
         86 99 1.0
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         88 149 1.0
         88 177 1.5
         89 183 1.0
         90 101 1.5
         90 166 1.5
         92 125 1.0
         92 155 2.0
         93 97 1.0
         93 157 1.0
         94 158 1.0
         95 98 2.0
         95 102 1.0
         95 117 1.0
         96 174 1.5
         97 187 1.0
         98 107 1.0
         98 118 1.0
         99 101 1.5
         99 163 1.5
         102 103 2.0
         103 106 1.0
         103 114 1.0
         104 112 1.0
         106 107 2.0
         106 133 1.0
         107 141 1.0
         108 121 1.0
         109 110 1.5
         109 166 1.0
         109 182 1.5
         112 176 1.0
         113 119 1.0
         113 134 2.0
         114 116 2.0
         116 121 1.0
         116 175 1.0
         119 189 1.0
         121 133 2.0
         122 130 2.0
         122 188 1.0
         123 124 2.0
         123 128 1.0
         124 135 1.0
         125 126 1.5
         125 180 1.5
         126 127 1.0
         127 129 1.5
         128 131 2.0
         128 164 1.0
         129 181 1.5
         130 190 1.0
         131 132 1.0
         131 136 1.0
         132 135 2.0
         132 143 1.0
         133 138 1.0
         134 137 1.0
         134 178 1.0
         136 139 2.0
         136 169 1.0
         137 149 2.0
         137 154 1.0
         139 140 1.0
         139 144 1.0
         140 143 2.0
         140 151 1.0
         144 147 2.0
         144 173 1.0
         147 148 1.0
         147 152 1.0
         148 151 2.0
         148 159 1.0
         149 150 1.0
         150 153 1.0
         155 156 1.0
         156 179 1.0
         160 163 1.5
         161 162 1.0
         161 165 1.0
         162 164 2.0
         162 169 1.0
         163 177 1.0
         165 167 2.0
         166 179 1.5
         167 168 1.0
         167 170 1.0
         168 169 2.0
         168 173 1.0
         170 171 1.5
         171 172 1.0
         171 174 1.5
         172 173 2.0
         175 176 2.0
         177 178 1.5
         179 180 1.5
         180 181 1.0
         181 182 1.5
         191 192 1.5
         191 196 1.5
         191 203 1.0
         192 193 1.5
         192 197 1.0
         193 194 1.5
         193 198 1.0
         194 195 1.5
         194 199 1.0
         195 196 1.5
         195 200 1.0
         196 201 1.0
         202 208 1.0
         203 204 1.5
         203 208 1.5
         204 205 1.5
         204 209 1.0
         205 206 1.5
         205 210 1.0
         206 207 1.5
         206 213 1.0
         207 208 1.5
         207 212 1.0
         211 218 1.0
         213 214 1.5
         213 218 1.5
         214 215 1.5
         214 219 1.0
         215 216 1.5
         215 220 1.0
         216 217 1.5
         216 241 1.0
         217 218 1.5
         217 222 1.0
         220 223 1.0
         220 224 1.0
         220 225 1.0
         222 226 1.0
         222 227 1.0
         222 228 1.0
         223 238 1.0
         223 239 1.0
         223 240 1.0
         225 235 1.0
         225 236 1.0
         225 237 1.0
         227 232 1.0
         227 233 1.0
         227 234 1.0
         228 229 1.0
         228 230 1.0
         228 231 1.0
         241 242 1.5
         242 243 1.5
         242 247 1.0
         243 244 1.5
         243 253 1.0
         244 245 1.5
         244 249 1.0
         245 257 1.0
         246 221 1.0
         246 241 1.0
         246 245 1.0
         247 248 1.0
         247 251 1.0
         247 252 1.0
         249 254 1.0
         249 255 1.0
         249 256 1.0
         257 258 1.5
         257 259 1.5
         258 260 1.5
         258 261 1.0
         259 262 1.5
         259 263 1.0
         260 264 1.5
         260 265 1.0
         261 266 1.0
         261 267 1.0
         261 268 1.0
         262 264 1.5
         262 269 1.0
         263 270 1.0
         263 271 1.0
         263 272 1.0
         264 273 1.0
         266 274 1.0
         266 275 1.0
         266 276 1.0
         268 277 1.0
         268 278 1.0
         268 279 1.0
         271 280 1.0
         271 281 1.0
    End
End
Constraints
    FixedRegion Region_1
End

Engine ADF
    Basis
        Type DZP
        Core Small
    End
    XC
        GGA BP86
        DISPERSION Grimme3
    End
    Solvation
        Surf Delley
        Solv name=Methanol cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    End
    NumericalQuality Good
EndEngine
