Gaussian 16 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 31 31 86 86 389 (6D, 7F) 6-31G(d,p) 87 C1[X(C12H8N4O6S)] RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput 328.2165999999998 0 1 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2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges 389 A 389 A 724 389 1765.8158540106 31 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 0 0 0 0 0 0 0 0 0 0 0 328.2165999999998 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4ZZ 4XY 4XZ 4YZ 6 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 7 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 8 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 9 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 10 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 1 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 1 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|2 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|3 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|4 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ 1.99863 1.98861 1.98653 1.98872 1.99097 1.45251 0.82881 1.02700 1.13092 0.42173 0.09743 0.15502 0.47434 0.00473 -0.00330 -0.02003 0.04886 0.01506 0.00893 1.99215 0.90228 0.90684 0.97216 1.03793 1.03971 0.45514 0.50087 0.63496 0.00827 0.00260 -0.01477 0.00668 0.00736 0.00639 1.99242 0.90544 1.11042 0.90011 0.85260 1.07530 0.65636 0.43331 0.55455 -0.01469 0.00003 -0.01109 0.00694 0.00043 0.01013 1.99279 0.92621 1.00567 0.93938 0.88433 1.07489 0.52906 0.48481 0.54885 -0.00527 0.00020 -0.01059 0.01387 0.00536 0.00657 1.99282 0.92781 1.14087 0.80332 0.88257 1.06707 0.65525 0.34508 0.54972 -0.01300 0.01353 -0.01044 0.00888 0.00121 0.01068 1.99282 0.92602 0.77332 1.16128 0.89308 1.07311 0.32916 0.68874 0.55811 0.01607 -0.01502 -0.01079 0.00767 0.01141 0.00015 1.99284 0.92723 1.05203 0.89367 0.87908 1.07802 0.57501 0.43277 0.54866 -0.00911 0.00402 -0.01050 0.01337 0.00330 0.00853 1.99163 0.77271 0.76543 0.80275 0.97825 0.81245 0.25383 0.36614 0.66061 0.01313 0.00009 -0.02631 0.01763 0.00915 0.00166 1.99194 0.81905 0.83723 0.81398 0.74862 0.60621 0.21089 0.06133 0.41133 0.02058 0.02937 -0.02686 0.04581 0.01182 0.03443 1.99195 0.81031 0.81905 0.83039 0.75788 0.67265 0.09722 0.16949 0.42150 0.02167 0.01747 -0.02895 0.05428 0.02957 0.01722 1.99237 0.82603 0.70417 0.98562 0.67665 0.99032 0.15839 0.43672 0.43305 0.00945 -0.01791 -0.01949 0.01638 0.01257 0.00770 1.99204 0.71055 0.70459 0.72814 0.61086 0.60225 0.21704 0.17673 0.46954 0.00798 0.00291 -0.02422 0.01456 0.00438 0.00737 1.99194 0.72165 0.79653 0.61325 0.61800 0.40022 0.06860 0.03251 0.37876 0.00977 0.00581 -0.02562 0.02033 0.00887 0.01167 1.99190 0.71170 0.74499 0.74550 0.58838 0.49663 0.21287 0.15733 0.42799 0.00052 0.00132 -0.02481 0.01248 0.00496 0.00422 1.99185 0.71387 0.64562 0.74183 0.66687 0.49768 0.05221 0.16805 0.46964 0.01418 0.00448 -0.02434 0.01579 0.00600 0.00769 1.99194 0.71737 0.75343 0.75668 0.56503 0.50585 0.18742 0.17482 0.39097 -0.00029 0.00091 -0.02462 0.01219 0.00550 0.00456 1.99189 0.70736 0.73419 0.75983 0.59838 0.51905 0.17145 0.21786 0.44951 -0.00375 0.00545 -0.02466 0.01277 0.00561 0.00360 1.99182 0.71714 0.61320 0.74274 0.69793 0.31832 -0.00849 -0.03884 0.39522 0.01141 0.01272 -0.02588 0.02336 0.01322 0.00818 1.99193 0.71367 0.77657 0.73680 0.57176 0.50642 0.19315 0.18151 0.40648 0.00565 -0.00276 -0.02468 0.01041 0.00411 0.00676 1.99197 0.72575 0.71410 0.73695 0.53974 0.26338 0.05994 -0.03586 0.29256 -0.00139 0.01462 -0.02998 0.04875 0.00834 0.02385 1.99188 0.70958 0.74636 0.75609 0.58207 0.52757 0.18253 0.20261 0.44051 0.00417 0.00043 -0.02513 0.00849 0.00671 0.00231 1.99189 0.71555 0.74995 0.76937 0.55070 0.54281 0.17386 0.19450 0.38952 0.00280 -0.00058 -0.02477 0.00984 0.00637 0.00289 1.99171 0.72419 0.75490 0.72364 0.58312 0.40207 0.13432 0.14896 0.39195 0.00592 0.00340 -0.02562 0.01618 0.00878 0.00433 0.53546 0.34623 0.00387 0.00643 0.00296 0.52671 0.31165 0.00412 0.00666 0.00261 0.53080 0.33394 0.00184 0.00873 0.00295 0.52730 0.31045 0.00863 0.00225 0.00262 0.53470 0.34777 0.00225 0.00794 0.00279 0.52771 0.30870 0.00220 0.00841 0.00241 0.51761 0.19639 0.00333 0.01426 0.00729 0.53793 0.37334 0.00191 0.00798 0.00240 Mulliken charges: 1 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 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H 0.404528 -0.458573 -0.472274 -0.396141 -0.375361 -0.405129 -0.388912 -0.419160 0.384265 0.318304 -0.212010 -0.224740 0.347702 -0.075994 0.028594 -0.041746 -0.148556 0.527944 -0.077767 0.647274 -0.136190 -0.074718 0.132182 0.105048 0.148253 0.121736 0.148756 0.104554 0.150580 0.261119 0.076432 -0.00000 -1.9537 -10.6813 -0.0012 10.8585 -200.7512 -133.3328 -134.3574 18.6120 0.0476 -0.0025 -44.6041 22.8143 21.7897 18.6120 0.0476 -0.0025 -234.9418 -38.1982 0.0047 6.4089 -273.6619 -0.0410 4.3405 16.0864 -0.0115 0.0052 -30026.1559 -1235.7143 -124.8716 1311.4614 2.1377 48.0398 -0.0311 -0.2740 0.0060 -4257.5250 -3822.2823 -240.7283 0.0749 0.3257 -47.8575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ART GMALLOCI 2021-11-12T00:00:00.000 0 partial charges 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1530.3621725 RMSD=7.487e-09 Dipole=-0.7686439,-4.2023412,-0.0004874 Quadrupole=-33.1620379,16.9618942,16.2001437,13.8375281,0.0353563,-0.0018275 PG=C01 [X(C12H8N4O6S1)] 0 4.852013 1.126655 -0.001386 0 -5.193855 0.102758 0.000051 0 2.013493 1.727998 0.000122 0 8.202826 -0.805569 0.000824 0 7.736642 1.332245 -0.002559 0 -8.45567 1.296751 0.000792 0 -6.536195 2.363825 0.001861 0 1.180685 -0.411485 0.000199 0 7.409142 0.138784 -0.000512 0 -7.215601 1.329852 0.000921 0 -0.112496 -0.001134 0.000222 0 3.570683 -0.049487 0.000792 0 -4.794109 -1.206051 -0.000991 0 4.043225 -1.349176 0.002821 0 6.010036 -0.161114 0.000359 0 5.454663 -1.418838 0.00256 0 -5.90623 -2.032751 -0.001777 0 -6.548386 0.084476 -0.000091 0 -7.043134 -1.195858 -0.001193 0 2.196819 0.514542 0.00037 0 -3.392328 -1.501574 -0.001083 0 -2.40419 -0.573597 -0.000337 0 -1.010558 -0.932914 -0.000423 0 3.416843 -2.232753 0.004608 0 6.037191 -2.330029 0.003932 0 -5.888914 -3.11253 -0.002667 0 -8.084338 -1.477378 -0.001517 0 -3.149026 -2.560515 -0.001819 0 -2.638294 0.487066 0.000365 0 1.391656 -1.406264 -0.00026 0 -0.746308 -1.996216 -0.001036