Gaussian 16 6-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 20 20 40 40 395 (5D, 7F) def2TZVP 54 C1[X(C8H9NO2)] RM06L def2TZVP SP #scrf=(smd,solvent=acetonitrile) m06l def2tzvp gfinput iop(6/7=3) scf=(tight,save) 142.09109999999998 0 1 AuxInfo=1/0/N:17,4,3,5,2,6,1,12,14,13,15/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20C3C3C3C3C3C3HHHHHC3O1NOHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s1;s12;s12;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-2370659.inp" -scrdir="/scratch/local/" chk=sp_substrate_6-membered-ring.chk mem=16GB nprocshared=8 # scrf=(smd,solvent=acetonitrile) m06l def2tzvp gfinput iop(6/7=3) scf 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,24=10,25=1,30=1,70=32201,72=2,74=-53/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=2/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 calculo single point do substrate_6-membered-ring 450 A 395 A 633 450 576.4029616495 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:17,4,3,5,2,6,1,12,14,13,15/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20C3C3C3C3C3C3HHHHHC3O1NOHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s1;s12;s12;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.401498 0.000000 2.425381 1.391788 0.000000 2.801914 2.414626 1.396223 0.000000 2.424820 2.787535 2.416147 1.395381 0.000000 1.402839 2.418115 2.791764 2.417640 1.393638 0.000000 3.413875 2.155638 1.092621 2.161736 3.407437 3.884384 0.000000 3.894619 3.405361 2.161919 1.092706 2.160206 3.407351 2.492141 0.000000 3.412665 3.879945 3.407597 2.161175 1.092474 2.154960 4.311633 2.490252 0.000000 2.172458 3.414543 3.884132 3.401971 2.149967 1.092741 4.976718 4.300858 2.467939 0.000000 2.149858 1.092400 2.166192 3.411121 3.879790 3.401390 2.497534 4.316408 4.972148 4.309557 0.000000 1.495006 2.474074 3.767518 4.295391 3.820036 2.553606 4.629555 5.387949 4.705053 2.800834 2.635531 0.000000 2.389290 2.833248 4.217733 5.031785 4.799153 3.643824 4.877113 6.101246 5.755638 3.981322 2.507090 1.221338 0.000000 2.412053 3.662591 4.822825 5.060198 4.250192 2.865097 5.778112 6.129859 4.910688 2.582035 3.962421 1.370966 2.274264 0.000000 3.682223 4.791080 6.049047 6.401951 5.628805 4.246055 6.934585 7.478850 6.271556 3.894287 4.858246 2.354873 2.686383 1.381426 0.000000 2.613771 3.931393 4.902782 4.907970 3.940493 2.631904 5.913898 5.921822 4.449813 2.142669 4.421353 2.089937 3.162218 1.018287 1.999549 0.000000 4.463134 5.582323 6.840506 7.164393 6.337203 4.952098 7.728946 8.235983 6.919397 4.489350 5.626190 3.133724 3.245462 2.303870 1.418558 2.994077 0.000000 4.726968 5.976577 7.120052 7.240415 6.253575 4.911820 8.082311 8.270816 6.679522 4.246442 6.196112 3.621746 3.993557 2.601914 2.093814 3.032623 1.101616 0.000000 4.305103 5.270944 6.547449 6.987810 6.294780 4.954352 7.366568 8.056131 6.959665 4.655896 5.212043 2.982396 2.805638 2.619309 2.092862 3.506171 1.100864 1.797967 0.000000 5.438462 6.496228 7.796416 8.181537 7.377080 5.985342 8.647463 9.260732 7.962691 5.518074 6.434362 4.037689 3.975083 3.220457 2.014593 3.839717 1.096381 1.790848 1.788083 0.000000 C8H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:17,4,3,5,2,6,1,12,14,13,15/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20C3C3C3C3C3C3HHHHHC3O1NOHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s1;s12;s12;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; 3.1316896 0.5912312 0.5139316 15 -515.551348600 PT3914.300S Tue Feb 6 23:40:34 2024 -19.01349 -18.93464 -14.24033 -10.14783 -10.08813 -10.06685 -10.06029 -10.05694 -10.05647 -10.05558 -10.05498 -1.07273 -0.99738 -0.83904 -0.81740 -0.72499 -0.71461 -0.65031 -0.59304 -0.57074 -0.54996 -0.51109 -0.47802 -0.44800 -0.43744 -0.41803 -0.40488 -0.39409 -0.38674 -0.38084 -0.37418 -0.33867 -0.33110 -0.32159 -0.30946 -0.25419 -0.24468 -0.23930 -0.23141 -0.22269 -0.06530 -0.03775 0.02295 0.05410 0.05797 0.07525 0.08972 0.09858 0.11129 0.11563 0.12128 0.12672 0.13389 0.14194 0.15193 0.15473 0.18191 0.20629 0.21938 0.22549 0.23270 0.24075 0.24257 0.24548 0.25171 0.25866 0.25990 0.27545 0.28667 0.29176 0.31335 0.32022 0.32456 0.34000 0.34736 0.35053 0.35439 0.36454 0.37022 0.37492 0.38005 0.38554 0.40040 0.40565 0.41422 0.41749 0.42382 0.42932 0.43802 0.44434 0.46033 0.46779 0.48113 0.48995 0.49453 0.50263 0.51068 0.53105 0.53616 0.54070 0.56952 0.57253 0.59386 0.60932 0.62839 0.64412 0.65022 0.66044 0.67423 0.68349 0.68646 0.69924 0.71298 0.72306 0.73605 0.74796 0.75792 0.76813 0.77942 0.79837 0.80272 0.83191 0.83825 0.86687 0.88262 0.88492 0.89240 0.91093 0.93479 0.96460 0.98678 0.99783 1.00754 1.01890 1.03569 1.05461 1.06164 1.09365 1.10993 1.12787 1.15806 1.19785 1.20303 1.21562 1.22067 1.23974 1.24814 1.25266 1.27076 1.29350 1.31624 1.33319 1.36859 1.38933 1.40089 1.42575 1.44096 1.44983 1.46226 1.47309 1.49111 1.49943 1.51047 1.51517 1.52852 1.54012 1.55813 1.56456 1.57890 1.59468 1.60451 1.61748 1.63862 1.64646 1.67769 1.68846 1.69510 1.70708 1.71917 1.73274 1.74055 1.77480 1.79124 1.82599 1.83779 1.84606 1.87757 1.88702 1.90484 1.93455 1.95742 1.96842 1.99342 2.01254 2.03259 2.05367 2.06717 2.09746 2.10694 2.11458 2.13520 2.13866 2.16443 2.18408 2.18927 2.21960 2.23712 2.25558 2.26570 2.27763 2.29966 2.30938 2.31863 2.35776 2.38276 2.40570 2.42349 2.46130 2.49875 2.50107 2.52013 2.53132 2.55877 2.57345 2.58431 2.59337 2.61320 2.64033 2.64120 2.66568 2.68006 2.69462 2.69736 2.70378 2.72695 2.73055 2.74836 2.76164 2.78554 2.79228 2.81017 2.83091 2.83952 2.84684 2.86225 2.87164 2.88124 2.88684 2.90332 2.90748 2.91951 2.95963 2.98707 2.99369 3.00410 3.03683 3.04377 3.05825 3.07917 3.08869 3.11120 3.14321 3.15984 3.16585 3.17395 3.17923 3.18970 3.20339 3.21138 3.22083 3.23131 3.25428 3.26688 3.27696 3.30575 3.32658 3.34211 3.35115 3.36152 3.36985 3.38461 3.39480 3.40195 3.41651 3.41988 3.43108 3.45172 3.46783 3.48280 3.50260 3.51977 3.54695 3.55174 3.55794 3.60016 3.60886 3.61773 3.62402 3.65391 3.66270 3.67367 3.71043 3.74653 3.76702 3.79527 3.81323 3.85057 3.87478 3.90360 3.93578 3.94892 3.96084 3.99603 4.03445 4.06428 4.08677 4.09857 4.10112 4.17284 4.21379 4.25146 4.26778 4.28804 4.29760 4.30854 4.33044 4.34788 4.36632 4.37263 4.39378 4.44314 4.46518 4.52757 4.56057 4.60933 4.67674 4.72104 4.74249 4.78578 4.80039 4.81823 4.86013 4.87004 4.94378 4.95535 5.00378 5.09276 5.11892 5.14543 5.15887 5.21255 5.25121 5.31100 5.34569 5.39949 5.40934 5.46485 5.47307 5.52245 5.53271 5.57282 5.59954 5.64702 5.75686 5.84116 5.90316 5.95503 6.09969 6.22982 6.27307 6.40060 6.50143 6.53845 6.71706 6.78205 6.81205 6.93110 6.99683 7.05216 7.08250 7.26604 7.29951 7.33736 7.81461 22.16204 22.37419 22.64168 22.67528 22.79996 22.87445 23.24295 23.53747 32.23884 44.14179 44.25958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H C O N O H C H H H 0.074229 -0.193879 -0.064592 -0.103545 -0.080952 -0.225174 0.101800 0.104632 0.102341 0.110306 0.108048 0.719898 -0.642841 -0.213001 -0.346499 0.278093 0.060748 0.065550 0.066928 0.077908 -0.00000 alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.013492 -18.934639 -14.240326 -10.147829 -10.088135 -10.066849 -10.060293 -10.056941 -10.056470 -10.055581 -10.054985 -1.072734 -0.997382 -0.839043 -0.817403 -0.724987 -0.714613 -0.650308 -0.593037 -0.570743 -0.549956 -0.511088 -0.478019 -0.448004 -0.437443 -0.418027 -0.404882 -0.394091 -0.386736 -0.380844 -0.374178 -0.338674 -0.331099 -0.321590 -0.309463 -0.254188 -0.244683 -0.239297 -0.231411 -0.222686 -0.065303 -0.037746 0.022949 0.054104 0.057971 0.075251 0.089723 0.098576 0.111287 0.115631 0.121279 0.126717 0.133889 0.141942 0.151934 0.154732 0.181914 0.206292 0.219384 0.225489 0.232699 0.240754 0.242568 0.245477 0.251708 0.258662 0.259900 0.275447 0.286666 0.291760 0.313349 0.320222 0.324565 0.339996 0.347364 0.350528 0.354389 0.364535 0.370223 0.374922 0.380049 0.385543 0.400400 0.405648 0.414224 0.417494 0.423819 0.429323 0.438024 0.444342 0.460326 0.467785 0.481128 0.489952 0.494533 0.502627 0.510682 0.531054 0.536162 0.540701 0.569524 0.572527 0.593864 0.609317 0.628393 0.644119 0.650218 0.660435 0.674234 0.683486 0.686460 0.699240 0.712984 0.723063 0.736053 0.747956 0.757920 0.768128 0.779420 0.798368 0.802718 0.831915 0.838248 0.866871 0.882616 0.884916 0.892396 0.910927 0.934787 0.964603 0.986781 0.997831 1.007541 1.018900 1.035693 1.054610 1.061645 1.093655 1.109932 1.127870 1.158058 1.197852 1.203035 1.215623 1.220666 1.239742 1.248140 1.252658 1.270757 1.293497 1.316240 1.333191 1.368595 1.389332 1.400888 1.425750 1.440956 1.449831 1.462264 1.473092 1.491107 1.499431 1.510471 1.515173 1.528515 1.540124 1.558131 1.564561 1.578897 1.594680 1.604508 1.617483 1.638617 1.646462 1.677688 1.688456 1.695098 1.707083 1.719175 1.732744 1.740546 1.774796 1.791239 1.825989 1.837795 1.846056 1.877570 1.887017 1.904844 1.934548 1.957424 1.968424 1.993421 2.012540 2.032588 2.053665 2.067173 2.097464 2.106941 2.114581 2.135196 2.138659 2.164432 2.184083 2.189270 2.219599 2.237121 2.255583 2.265702 2.277631 2.299665 2.309379 2.318626 2.357755 2.382755 2.405702 2.423488 2.461298 2.498754 2.501072 2.520128 2.531325 2.558768 2.573448 2.584306 2.593367 2.613203 2.640325 2.641195 2.665678 2.680064 2.694623 2.697356 2.703782 2.726947 2.730548 2.748363 2.761640 2.785543 2.792276 2.810167 2.830907 2.839516 2.846838 2.862254 2.871645 2.881240 2.886840 2.903319 2.907480 2.919514 2.959632 2.987075 2.993685 3.004097 3.036834 3.043774 3.058253 3.079169 3.088692 3.111197 3.143209 3.159837 3.165850 3.173946 3.179227 3.189696 3.203386 3.211377 3.220834 3.231314 3.254282 3.266883 3.276960 3.305750 3.326576 3.342113 3.351151 3.361521 3.369849 3.384611 3.394805 3.401951 3.416513 3.419883 3.431082 3.451717 3.467830 3.482797 3.502601 3.519765 3.546947 3.551738 3.557938 3.600161 3.608858 3.617727 3.624021 3.653907 3.662698 3.673675 3.710432 3.746529 3.767020 3.795273 3.813234 3.850571 3.874783 3.903600 3.935783 3.948918 3.960840 3.996032 4.034455 4.064279 4.086767 4.098567 4.101122 4.172845 4.213792 4.251457 4.267778 4.288035 4.297604 4.308544 4.330438 4.347884 4.366319 4.372628 4.393783 4.443142 4.465183 4.527568 4.560570 4.609328 4.676742 4.721038 4.742488 4.785776 4.800389 4.818233 4.860135 4.870044 4.943777 4.955351 5.003782 5.092755 5.118923 5.145429 5.158871 5.212549 5.251213 5.311000 5.345691 5.399487 5.409343 5.464848 5.473073 5.522454 5.532714 5.572818 5.599536 5.647016 5.756858 5.841162 5.903158 5.955026 6.099688 6.229822 6.273074 6.400602 6.501434 6.538455 6.717060 6.782054 6.812051 6.931102 6.996830 7.052159 7.082498 7.266036 7.299512 7.337356 7.814608 22.162036 22.374191 22.641676 22.675280 22.799957 22.874450 23.242947 23.537471 32.238837 44.141791 44.259583 29.153308 29.154128 22.075501 15.971977 15.975572 15.971546 15.971469 15.970384 15.970680 15.972495 15.972905 2.455752 2.714880 2.012160 1.708143 1.664650 1.611771 1.697207 1.687206 1.505975 1.650791 1.416178 1.537038 1.516405 1.549524 1.525502 1.584069 1.285269 1.407901 1.682409 1.433113 1.203350 1.558662 1.553518 1.405383 2.148459 1.658071 1.254859 1.849833 2.201056 1.592681 1.347097 1.886277 0.914274 1.802296 1.136564 0.824657 0.768216 0.885004 1.019021 0.894275 1.390235 0.831585 0.895285 0.762555 1.551089 0.824067 0.714545 1.084600 0.905159 0.922614 0.980469 0.762497 1.326139 0.791729 0.927879 0.891459 0.964885 1.242269 1.399015 1.273130 1.687402 1.503165 1.541083 1.188905 1.001571 1.200484 1.210514 1.332807 1.289800 1.102420 1.218935 1.223866 1.172576 1.237923 1.300940 1.210160 1.255486 1.351011 1.372986 1.518084 1.277786 1.518599 1.522396 1.485778 1.406596 1.406704 1.524129 1.727202 1.287189 1.488626 1.657921 1.414723 1.250018 1.575870 1.404492 1.629338 1.626934 2.408319 1.415784 1.906062 1.462886 1.445761 1.382778 1.546302 1.338265 1.518869 1.544468 1.714218 1.666323 1.494698 1.667702 1.598666 1.659705 1.674916 1.706765 1.701144 1.793775 1.691614 1.691827 1.792403 1.877755 1.866367 1.839283 1.971638 2.060716 1.924535 2.107409 1.999565 2.076176 2.177147 2.168237 2.203197 2.092711 2.112178 2.215870 2.136117 2.182333 2.392757 2.501407 2.504110 2.491501 2.577243 2.748131 2.765795 3.260002 3.019354 2.953829 3.132463 3.301589 2.827586 3.345967 3.457739 2.839796 3.277206 3.021708 3.245128 3.117008 2.859771 3.079286 2.909250 2.942006 3.159287 2.991832 3.155148 3.359054 3.233870 3.298134 3.399218 3.431227 3.234227 3.047755 3.293893 3.043710 3.127974 3.173339 3.330554 3.175130 3.085466 2.926153 3.332072 3.269809 2.941075 3.235885 3.267461 3.473797 3.111513 3.412353 3.440022 3.564420 3.587133 3.673357 3.830230 3.688455 4.016785 3.810279 3.734560 4.021549 3.944384 3.934631 3.835628 3.969528 4.275361 3.821610 3.759737 3.964627 3.626045 4.270818 3.835017 4.152129 3.681615 4.041246 3.827247 3.878135 4.045863 4.016154 4.171302 4.294720 3.935977 4.107524 4.144644 3.988370 4.201116 4.154225 4.206586 4.139722 4.206691 4.076233 4.107191 4.339014 4.235191 4.116694 4.204268 4.294491 4.447257 4.623978 3.978927 4.498181 4.125676 4.089168 4.394681 4.500769 4.326912 4.369277 4.512912 5.074749 4.568086 4.864872 4.489009 4.647949 5.574090 4.902383 4.706982 4.322610 4.611998 4.516174 4.561197 4.650928 4.509904 4.680574 4.646360 4.988733 4.807446 4.880125 5.249026 5.233035 4.728308 4.754388 4.770429 4.914564 4.673354 4.858234 4.772164 4.747355 4.643687 4.607233 4.816801 4.763013 5.046627 5.116064 4.877203 5.002924 4.866298 4.962598 5.078104 5.085215 4.955518 4.972048 4.895046 5.013977 4.852936 4.999781 4.977882 5.117301 5.318790 5.488585 5.451143 5.324418 5.430568 5.284361 5.461418 5.386892 5.198993 5.749009 5.938341 5.921083 5.641799 5.574143 5.608967 6.086758 5.875082 5.921063 5.584407 5.567713 5.368643 5.536511 5.524711 5.765361 5.778445 6.394518 6.543639 6.338102 6.196878 6.443196 6.544430 6.533788 6.666744 6.312582 6.049688 6.257006 6.409359 6.526418 6.628403 6.635715 6.622413 6.877866 6.841378 6.887949 6.910279 6.951333 7.131856 6.935625 6.948420 6.887065 6.901634 7.073816 7.058555 7.162087 7.012925 7.168911 7.348555 7.333068 7.203233 7.098191 7.269462 7.430816 7.703955 7.966277 8.124406 8.137542 8.141985 9.202810 9.328354 9.451600 9.509708 9.546278 9.334372 9.461813 9.505906 9.728086 10.118371 10.081611 9.403291 10.560687 55.526140 55.785191 56.021836 56.062299 56.199954 56.284020 56.672436 56.923883 80.172260 108.945439 109.113132 5.132781934513D+02 -1.5560 -4.6261 -0.1669 4.8836 -52.5135 -62.2180 -65.9407 -6.4266 2.6757 -0.1117 7.7106 -1.9940 -5.7166 -6.4266 2.6757 -0.1117 19.2517 -16.4592 -3.2064 -7.2842 -11.0643 13.9662 15.1230 -0.5711 -4.3298 1.3756 -1906.3338 -426.1761 -110.7999 -19.2743 39.6932 -19.2051 -1.1609 -3.4585 5.1491 -424.6098 -417.6722 -95.4316 -6.7595 -6.5838 -2.8710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE06 DANIEL452 2024-02-06T00:00:00.000 0 calculo single point do substrate_6-membered-ring 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-515.5513486 RMSD=4.588e-09 Dipole=-0.6121883,-1.8200364,-0.0656475 Quadrupole=5.7326222,-1.4824655,-4.2501567,-4.7779927,1.9893434,-0.0830327 PG=C01 [X(C8H9N1O2)] 0 -0.646154 0.143175 -0.017701 0 -1.567525 1.198013 -0.068586 0 -2.935472 0.943961 -0.033189 0 -3.399557 -0.369117 0.066258 0 -2.489597 -1.424861 0.133076 0 -1.119569 -1.172866 0.091254 0 -3.644857 1.773617 -0.080786 0 -4.473161 -0.570027 0.098132 0 -2.84812 -2.452663 0.225722 0 -0.420949 -2.009382 0.170332 0 -1.188227 2.22006 -0.138514 0 0.805507 0.498262 -0.05814 0 1.221665 1.61717 0.19978 0 1.639404 -0.546816 -0.361413 0 2.964275 -0.254937 -0.621913 0 1.311967 -1.345886 -0.901024 0 3.748276 -0.389 0.552683 0 3.709801 -1.414042 0.954387 0 3.437548 0.322331 1.333297 0 4.777199 -0.159567 0.25147