Gaussian 16 7-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 67 67 672 (5D, 7F) def2TZVP 105 C1[X(C14H19NO3)] RM06L def2TZVP SP #p scrf=(smd,solvent=acetonitrile) def2tzvp gfinput iop(6/7=3) m06l scf=(tight,save) 230.15469999999993 0 1 AuxInfo=1/0/N:34,12,18,21,2,6,3,5,16,17,1,4,8,15,10,9,33,11/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:37C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-3382970.inp" -scrdir="/scratch/local/" chk=Tm_OMe_1ac.chk mem=16GB nprocshared=8 #p scrf=(smd,solvent=acetonitrile) def2tzvp gfinput iop(6/7=3) m06l sc 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 Tm_OMe_1ac 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 12 12 12 12 12 12 1 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) 0.10000e-02 0.10000e-05 F 762 A 672 A 1070 762 1364.4990401000 37 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 0 0 0 0 0 230.15469999999993 AuxInfo=1/0/N:34,12,18,21,2,6,3,5,16,17,1,4,8,15,10,9,33,11/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:37C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407277 0.000000 2.441517 1.386680 0.000000 2.834241 2.419054 1.404354 0.000000 2.443766 2.779712 2.415463 1.398683 0.000000 1.396469 2.393039 2.777292 2.421472 1.398865 0.000000 2.164057 3.395682 3.869726 3.397014 2.139626 1.092852 0.000000 2.527376 2.970865 4.310399 5.125615 4.888155 3.741151 4.084662 0.000000 3.578978 3.824203 5.177931 6.139399 5.998631 4.857629 5.186000 1.219886 0.000000 2.834726 3.160334 4.273513 4.990980 4.798127 3.823099 4.203375 1.362081 2.268820 0.000000 4.185287 4.311706 5.323853 6.119619 6.041640 5.154586 5.517186 2.374603 2.727086 1.374809 0.000000 5.047613 5.458453 6.546393 7.221897 6.930473 5.898226 6.020269 3.020810 3.173626 2.306350 1.422147 0.000000 5.090622 5.692779 6.704272 7.175905 6.721675 5.701655 5.675123 3.457091 3.881887 2.607723 2.094425 1.102335 0.000000 5.103241 5.617261 6.839629 7.558949 7.199909 6.034475 6.081990 2.810015 2.661368 2.617965 2.094498 1.100969 1.800046 0.000000 1.521366 2.524141 3.815888 4.353399 3.858854 2.572996 2.810011 1.536614 2.441555 2.415505 3.708940 4.273072 4.412485 4.041968 0.000000 2.599357 3.888044 5.036121 5.248872 4.383717 2.988627 2.621776 2.471900 3.275061 3.046561 4.200537 4.294970 4.119703 3.974301 1.560277 0.000000 2.523928 3.199363 4.435235 5.054540 4.654838 3.482838 3.683137 2.532919 2.807255 3.750348 4.905885 5.412918 5.695607 4.944062 1.555866 2.453764 0.000000 3.448412 4.710959 5.808132 5.941133 5.000548 3.666379 3.137107 3.595681 4.104444 4.453173 5.592853 5.620838 5.493521 5.109141 2.454335 1.520419 2.379629 0.000000 3.423704 4.570603 5.795945 6.128065 5.336132 3.962203 3.624800 2.403528 2.971413 2.897145 3.768204 3.544494 3.378604 3.082223 2.184860 1.103374 3.035339 2.145466 0.000000 2.693614 4.049380 4.995077 4.957032 3.928514 2.623845 2.034283 3.103821 4.094492 3.244355 4.392453 4.487417 4.070930 4.395355 2.230971 1.098884 3.361211 2.218342 1.755321 0.000000 3.659604 4.606202 5.817200 6.248709 5.589876 4.305590 4.116762 3.366025 3.481426 4.558928 5.618852 5.762869 5.922880 5.101182 2.458358 2.369329 1.521958 1.520462 2.752745 3.368290 0.000000 2.495109 3.049008 4.050881 4.543318 4.182518 3.210846 3.498541 3.381804 3.782156 4.457123 5.699261 6.334740 6.561921 5.958647 2.177340 3.081659 1.100876 2.804216 3.887269 3.780067 2.155716 0.000000 3.128004 3.390423 4.653609 5.521229 5.364763 4.296953 4.653875 2.560706 2.409567 3.868958 4.836225 5.420900 5.905007 4.901075 2.207119 3.314207 1.098518 3.355799 3.656301 4.263746 2.206733 1.771320 0.000000 3.395530 4.666632 5.568654 5.494655 4.460072 3.268364 2.643727 4.253776 4.897508 5.030487 6.281220 6.453199 6.267139 6.051158 2.860273 2.167804 2.718185 1.103825 3.055396 2.492378 2.161456 2.697919 3.792560 0.000000 4.470060 5.766290 6.859068 6.926088 5.894712 4.576275 3.883243 4.370391 4.777002 5.145408 6.157089 5.941345 5.711384 5.352135 3.430136 2.196898 3.382500 1.099988 2.425950 2.700664 2.211022 3.852641 4.265449 1.772847 0.000000 4.438304 5.297286 6.411906 6.797757 6.152253 4.971859 4.762095 4.389142 4.406336 5.616671 6.681229 6.838625 7.013947 6.136388 3.425726 3.373741 2.198926 2.209612 3.804438 4.286793 1.099983 2.425829 2.719997 2.495004 2.682659 0.000000 4.306397 5.180397 6.486612 7.040385 6.431417 5.098606 4.917042 3.305582 3.107462 4.521341 5.366114 5.317001 5.567745 4.502031 2.887504 2.702231 2.166292 2.157509 2.628284 3.774869 1.103445 3.054004 2.448200 3.068432 2.490381 1.772439 0.000000 2.609276 3.118311 4.039716 4.497104 4.164156 3.265361 3.587397 2.094305 3.183142 1.019983 2.028197 2.790211 2.693680 3.262711 2.568952 2.949948 4.084359 4.438937 2.982283 2.794190 4.847253 4.640539 4.427534 4.865830 5.113182 5.899629 4.968734 0.000000 6.036896 6.309265 7.336195 8.068545 7.872502 6.909591 7.073941 3.970745 3.946491 3.222047 2.020505 1.096361 1.790465 1.789610 5.312258 5.387941 6.399187 6.690927 4.607588 5.569866 6.765904 7.331112 6.300676 7.542440 6.976880 7.823532 6.245554 3.712090 0.000000 3.420237 3.870554 3.413634 2.170690 1.091059 2.153804 2.442086 5.823209 6.960401 5.680684 6.904030 7.698018 7.365494 7.989327 4.725235 4.985593 5.497701 5.485861 5.954144 4.370253 6.259140 4.980765 6.296780 4.812288 6.266360 6.757740 7.143490 4.946883 8.646072 0.000000 2.166800 1.095214 2.140789 3.403981 3.874809 3.390802 4.311380 2.689628 3.250130 3.033150 3.987568 5.199020 5.640239 5.291056 2.710388 4.228836 3.170365 5.046928 4.723990 4.600043 4.651001 3.217795 2.998710 5.184815 6.089771 5.344427 5.050487 3.327044 5.958524 4.965707 0.000000 3.434042 2.163371 1.092414 2.154529 3.400012 3.869667 4.961986 4.968705 5.692675 4.898134 5.775242 7.096194 7.358851 7.429682 4.686982 6.008968 5.189728 6.782419 6.703199 6.026604 6.645702 4.804876 5.217694 6.577951 7.849010 7.201994 7.261553 4.776875 7.781491 4.311802 2.477374 0.000000 4.183750 3.621411 2.343857 1.351796 2.433988 3.687998 4.567364 6.415380 7.403309 6.193740 7.225322 8.380301 8.320624 8.793841 5.701412 6.582689 6.345980 7.241992 7.461891 6.230645 7.552289 5.757349 6.762455 6.722106 8.212194 8.040752 8.368438 5.672142 9.164330 2.729228 4.483882 2.545692 0.000000 5.050404 4.784870 3.636804 2.366569 2.805299 4.203119 4.837328 7.408189 8.471183 7.141392 8.204281 9.253051 9.048723 9.686878 6.551820 7.185389 7.225613 7.757182 8.111570 6.672756 8.270843 6.587528 7.785249 7.105994 8.637152 8.714126 9.150594 6.484303 10.067552 2.514378 5.741999 3.953290 1.410116 0.000000 6.041305 5.625422 4.363424 3.255543 3.880400 5.272957 5.931862 8.345311 9.377542 8.042082 9.038751 10.142356 9.964728 10.619096 7.555965 8.252777 8.195172 8.829823 9.166216 7.751933 9.291248 7.529561 8.690394 8.173893 9.722378 9.709873 10.169779 7.407307 10.907305 3.598685 6.503799 4.441141 2.020012 1.095460 0.000000 5.100095 5.018795 4.013951 2.702594 2.794868 4.127314 4.625859 7.363232 8.496250 6.941867 7.953016 8.913838 8.596710 9.418096 6.558024 7.014990 7.423656 7.701372 7.883719 6.361231 8.381004 6.902900 8.053577 7.093837 8.505125 8.914467 9.214198 6.170533 9.710921 2.307223 6.018292 4.460328 2.088609 1.102049 1.786064 0.000000 5.114102 5.027305 4.018771 2.707210 2.801265 4.138130 4.632827 7.595531 8.643805 7.491053 8.658266 9.639083 9.415362 9.970178 6.552014 7.090256 7.061096 7.454506 8.091301 6.603504 7.992360 6.317033 7.699576 6.683331 8.302986 8.321064 8.947489 6.850617 10.524718 2.307826 6.024912 4.462391 2.088786 1.101987 1.785759 1.790868 0.000000 C14H19NO3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999993 AuxInfo=1/0/N:34,12,18,21,2,6,3,5,16,17,1,4,8,15,10,9,33,11/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:37C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6328314 0.2550344 0.2109341 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 753 753 753 753 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -825.055255820323 -825.184051616688 -0.128795796365 -825.418221766427 -0.234170149739 -825.474377596435 -0.056155830009 -825.497179472878 -0.022801876442 -825.498271762016 -0.001092289138 -825.498460889661 -0.000189127646 -825.498490289696 -0.000029400035 -825.498492401670 -0.000002111974 -825.498492486601 -0.000000084931 -825.498492516203 -0.000000029602 -825.498492517893 -0.000000001690 -825.498492518218 -0.000000000325 -825.498492518248 -0.000000000030 -825.498492518274 -0.000000000026 -825.498492518 15 8.217626188960e+02 -4.654244401687e+03 1.642486900255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146308582 LenY= 2145727176 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.013646 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1.96663 1.97254 1.99508 2.00089 2.01902 2.02928 2.03807 2.04593 2.05617 2.05791 2.07101 2.08337 2.09473 2.10062 2.11166 2.12672 2.13084 2.13777 2.14359 2.16020 2.16455 2.20525 2.21208 2.22561 2.23722 2.24358 2.24620 2.25854 2.26082 2.26856 2.28230 2.28684 2.29687 2.30226 2.31065 2.31823 2.32852 2.34208 2.35438 2.36945 2.38103 2.39458 2.39756 2.42465 2.43327 2.43506 2.44051 2.45760 2.46572 2.47726 2.48994 2.49968 2.51124 2.51243 2.52363 2.53169 2.53824 2.55013 2.56013 2.56630 2.56948 2.58637 2.59121 2.60054 2.61403 2.61987 2.63008 2.64458 2.65674 2.65851 2.66967 2.67671 2.67818 2.68653 2.69985 2.70478 2.71195 2.71909 2.72419 2.74199 2.74566 2.74678 2.75656 2.76826 2.77609 2.79743 2.79977 2.80966 2.81154 2.82914 2.83282 2.83876 2.84257 2.85486 2.87631 2.88231 2.89640 2.90114 2.91249 2.91974 2.92276 2.92833 2.93173 2.94672 2.95343 2.96637 2.97878 2.98866 2.99566 3.00922 3.01396 3.02413 3.03119 3.05259 3.06211 3.07095 3.07987 3.08869 3.10479 3.11128 3.11337 3.13193 3.13567 3.13906 3.14346 3.15459 3.16709 3.17718 3.18490 3.20501 3.21088 3.22295 3.22601 3.23492 3.23846 3.25238 3.26059 3.27346 3.27516 3.28870 3.29902 3.30563 3.31429 3.32172 3.34227 3.34575 3.34869 3.35477 3.36762 3.37499 3.38005 3.38736 3.39060 3.39448 3.40631 3.41355 3.41764 3.42589 3.43419 3.44328 3.45088 3.45680 3.46110 3.47213 3.48196 3.49088 3.49530 3.50387 3.51538 3.52439 3.53326 3.54174 3.54646 3.55653 3.56773 3.57296 3.58091 3.58209 3.58933 3.60171 3.61079 3.61436 3.62150 3.62710 3.63534 3.65131 3.66354 3.67251 3.68321 3.69249 3.70226 3.71027 3.72065 3.73977 3.74998 3.76539 3.77807 3.79245 3.82013 3.82255 3.84457 3.85068 3.86866 3.88366 3.88730 3.91728 3.93283 3.94394 3.97440 3.98447 3.99710 4.00293 4.02990 4.03785 4.06879 4.07674 4.08413 4.08927 4.09963 4.10559 4.11454 4.12657 4.14564 4.15987 4.17669 4.18502 4.18692 4.20909 4.23371 4.25293 4.26041 4.26469 4.27687 4.28893 4.29848 4.30755 4.31640 4.33636 4.33704 4.35471 4.36101 4.36237 4.37807 4.39319 4.40499 4.42195 4.45268 4.47698 4.48883 4.50822 4.52844 4.54631 4.56124 4.58174 4.59350 4.59518 4.60066 4.65181 4.67256 4.68579 4.69573 4.71212 4.74777 4.77693 4.81545 4.81748 4.83590 4.85599 4.89107 4.94260 4.96640 4.99249 5.03571 5.06469 5.08015 5.11786 5.12124 5.13981 5.14831 5.16274 5.17663 5.21582 5.22217 5.27708 5.29884 5.34794 5.35223 5.37965 5.40729 5.44783 5.48777 5.51089 5.51823 5.56061 5.59139 5.61329 5.61935 5.68837 5.72122 5.80098 5.82466 5.89547 5.89948 5.93286 6.05818 6.10123 6.15102 6.25331 6.29594 6.43436 6.48610 6.49945 6.55983 6.67974 6.72185 6.78853 6.79395 6.82290 6.89818 6.94238 7.01576 7.02300 7.05022 7.10143 7.25427 7.32182 7.33285 7.37469 7.59561 7.82478 22.32497 22.37416 22.45672 22.50752 22.59355 22.72358 22.73023 22.77197 22.77984 22.91794 23.01714 23.06496 23.45139 23.56265 32.33884 44.22952 44.36314 44.42550 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C H C O N O C H H C C C C H H C H H H H H H H H H H H O C H H H -0.173434 -0.313574 -0.265640 0.612845 -0.329946 -0.157941 0.113984 0.445146 -0.621005 -0.166843 -0.360723 0.029877 0.070213 0.075670 0.728935 -0.264614 -0.222282 -0.103960 0.069870 0.083302 -0.069294 0.075403 0.065566 0.056460 0.051464 0.048144 0.048692 0.276307 0.082849 0.115254 0.126243 0.092649 -0.476747 0.011370 0.089389 0.078017 0.078355 -0.00000 2.9560 1.3614 -5.8450 6.6900 -98.8554 -107.4100 -104.8670 1.8040 5.2990 3.3266 4.8554 -3.6992 -1.1562 1.8040 5.2990 3.3266 88.1102 -9.8984 -8.2070 -13.8291 -11.5397 -73.8585 8.9718 -10.8526 -11.4559 -16.7314 -4067.5285 -1721.5889 -649.0611 116.1464 -51.6112 51.9938 30.2770 14.7036 -3.7782 -1019.7023 -893.1433 -378.5622 48.3766 33.0695 9.8202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODE04 ERICK_004 2024-02-07T00:00:00.000 0 Tm_OMe_1ac 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-825.4984925 RMSD=4.635e-09 Dipole=1.1629799,0.5356222,-2.2996109 Quadrupole=3.6098715,-2.750249,-0.8596226,1.3412433,3.9397095,2.4732423 PG=C01 [X(C14H19N1O3)] 0 0.450226 0.294717 0.11889 0 0.983699 -0.465757 1.176016 0 2.330471 -0.790554 1.235971 0 3.206871 -0.354687 0.228919 0 2.701199 0.413241 -0.825072 0 1.338897 0.728165 -0.867271 0 0.981877 1.337379 -1.70137 0 -1.908597 -0.528792 0.500227 0 -2.838732 -0.494715 1.288776 0 -1.59489 -1.637734 -0.225789 0 -2.41144 -2.743323 -0.19385 0 -3.557941 -2.55641 -1.014277 0 -3.278401 -2.393914 -2.068125 0 -4.175 -1.715178 -0.662567 0 -1.021711 0.677657 0.155122 0 -1.586178 1.255616 -1.179721 0 -1.254426 1.820427 1.184996 0 -1.715918 2.753697 -0.954786 0 -2.591531 0.836612 -1.356173 0 -0.987468 0.971195 -2.056189 0 -2.164212 2.827511 0.49621 0 -0.28805 2.295064 1.414703 0 -1.659703 1.4314 2.129004 0 -0.734833 3.246238 -1.070135 0 -2.405454 3.235831 -1.663349 0 -2.0999 3.834701 0.933698 0 -3.216814 2.505977 0.575179 0 -0.931338 -1.615118 -1.000097 0 -4.138478 -3.483241 -0.937019 0 3.356428 0.772887 -1.619893 0 0.321805 -0.814148 1.976025 0 2.730535 -1.387328 2.058879 0 4.502395 -0.718508 0.357779 0 5.407917 -0.299996 -0.638868 0 6.39065 -0.6952 -0.359436 0 5.137262 -0.694003 -1.631852 0 5.473071 0.798334 -0.700525