Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 203.5614999999999 AuxInfo=1/0/N:14,7,8,9,12,13,10,11,6,1,5,4,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:27nClO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s2s4;s3s4s5;s5;s1s10s12;s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s14;s14;s14;/rC:2.8686,-1.2699,-.2481;.0733,-1.9659,-.2145;-1.5408,2.3223,.2426;-.8658,.1158,.0471;.6363,1.9123,.1485;-2.2551,-.5121,.0628;-2.5013,-1.2081,-1.2795;-2.3497,-1.4767,1.2502;-3.4107,.481,.2423;.2222,-.7677,-.0924;-.67,1.4831,.1506;1.7425,1.1397,.0367;1.547,-.1855,-.0848;3.068,1.8123,.0487;-1.8373,-2.0446,-1.4699;-3.5226,-1.5916,-1.2967;-2.4088,-.4973,-2.1028;-2.1513,-.9524,2.1867;-1.6827,-2.3291,1.1838;-3.3676,-1.8648,1.3066;-3.3832,1.0211,1.1853;-3.5124,1.1894,-.5752;-4.3182,-.1252,.2516;.7426,2.9141,.2291;3.7068,1.3903,.8237;2.9752,2.8814,.2294;3.5759,1.6722,-.9059; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 114 Dim 627 ENuc 1073.7651091604 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.744e-05 Time for diagonalization 0.098 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.156 sec 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 203.5614999999999 AuxInfo=1/0/N:14,7,8,9,12,13,10,11,6,1,5,4,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:27nClO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s2s4;s3s4s5;s5;s1s10s12;s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s14;s14;s14;/rC:2.8686,-1.2699,-.2481;.0733,-1.9659,-.2145;-1.5408,2.3223,.2426;-.8658,.1158,.0471;.6363,1.9123,.1485;-2.2551,-.5121,.0628;-2.5013,-1.2081,-1.2795;-2.3497,-1.4767,1.2502;-3.4107,.481,.2423;.2222,-.7677,-.0924;-.67,1.4831,.1506;1.7425,1.1397,.0367;1.547,-.1855,-.0848;3.068,1.8123,.0487;-1.8373,-2.0446,-1.4699;-3.5226,-1.5916,-1.2967;-2.4088,-.4973,-2.1028;-2.1513,-.9524,2.1867;-1.6827,-2.3291,1.1838;-3.3676,-1.8648,1.3066;-3.3832,1.0211,1.1853;-3.5124,1.1894,-.5752;-4.3182,-.1252,.2516;.7426,2.9141,.2291;3.7068,1.3903,.8237;2.9752,2.8814,.2294;3.5759,1.6722,-.9059; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 203.5614999999999 AuxInfo=1/0/N:14,7,8,9,12,13,10,11,6,1,5,4,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:27nClO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s2s4;s3s4s5;s5;s1s10s12;s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s14;s14;s14;/rC:2.8686,-1.2699,-.2481;.0733,-1.9659,-.2145;-1.5408,2.3223,.2426;-.8658,.1158,.0471;.6363,1.9123,.1485;-2.2551,-.5121,.0628;-2.5013,-1.2081,-1.2795;-2.3497,-1.4767,1.2502;-3.4107,.481,.2423;.2222,-.7677,-.0924;-.67,1.4831,.1506;1.7425,1.1397,.0367;1.547,-.1855,-.0848;3.068,1.8123,.0487;-1.8373,-2.0446,-1.4699;-3.5226,-1.5916,-1.2967;-2.4088,-.4973,-2.1028;-2.1513,-.9524,2.1867;-1.6827,-2.3291,1.1838;-3.3676,-1.8648,1.3066;-3.3832,1.0211,1.1853;-3.5124,1.1894,-.5752;-4.3182,-.1252,.2516;.7426,2.9141,.2291;3.7068,1.3903,.8237;2.9752,2.8814,.2294;3.5759,1.6722,-.9059; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.2s) GEPOL surface points 1041 GEPOL Volume 1567.8631 GEPOL Surface-area 817.9257 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1071.06912181 1073.76510916 -2144.83423097 -3598.90661775 1454.07238678 -0.02563317 -2138.80920615 1067.74008434 2.00311784 57.000086425042 57.000086425042 114.000172850083 -79.524023860824 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3723 -522.7751 -522.7667 -394.2407 -394.0843 -283.8941 -283.0953 -282.0057 -281.3635 -281.1538 -279.9084 -279.1079 -279.0846 -279.0775 -260.6616 -199.5056 -199.2633 -199.2548 -32.8163 -31.9913 -29.9994 -28.8753 -27.1790 -25.3020 -24.5202 -22.9663 -21.8712 -21.7585 -20.9432 -20.6362 -19.0045 -18.6232 -17.4136 -16.4827 -15.8599 -15.5560 -15.0686 -14.9781 -14.7752 -14.5514 -14.3289 -14.2954 -14.1091 -13.6352 -13.1531 -13.1348 -12.6648 -12.5593 -12.2319 -11.8518 -11.7783 -11.6390 -11.2706 -10.5495 -10.1481 -9.9905 -8.6472 0.9880 2.2503 3.1187 3.1909 3.6150 4.3583 4.4583 4.7247 4.8489 4.9533 5.0874 5.3826 5.4050 5.5835 5.8551 6.0512 6.2259 6.5156 6.5443 6.6221 7.0783 7.1775 7.2434 7.4535 7.5301 7.6491 7.8106 8.0500 8.2509 8.7891 9.0233 9.0927 9.1567 9.5308 9.6299 9.7356 10.1197 10.3463 10.5073 10.6200 10.8683 10.9722 11.3167 11.6056 11.7114 11.8475 12.0396 12.3698 12.4901 12.5767 13.0174 13.1816 13.2768 13.4345 13.7416 13.9407 14.1007 14.1629 14.3450 14.4716 14.5322 14.8535 14.9043 15.0182 15.1364 15.1422 15.2096 15.3932 15.5570 15.6297 15.6996 16.0296 16.1574 16.3728 16.6325 16.7328 17.2523 17.4100 17.5279 17.8193 18.3149 18.4116 18.4482 18.7284 19.2156 19.3923 19.8096 19.8913 19.9363 20.3693 20.5148 20.7680 20.9845 21.6000 21.8612 22.2378 22.3485 22.6122 23.0321 23.2665 23.5094 23.7195 23.9527 24.0497 24.4001 24.7716 25.1012 25.2348 25.5992 25.8301 26.1272 26.3172 26.7806 27.0272 27.1513 27.2765 27.6108 27.8011 28.1204 28.4422 28.8631 28.9171 29.1294 29.2812 29.6321 29.7328 30.0631 30.2083 30.8672 31.0448 31.1596 31.1797 31.2582 31.9762 32.1762 32.6814 32.7990 33.0439 33.2561 33.5209 33.5989 33.8517 34.7661 34.7870 34.9917 35.2508 35.6163 35.7594 36.1940 36.4651 36.6321 37.3810 37.5421 37.9096 38.2437 38.3154 38.5064 38.5474 38.8065 38.8435 39.2515 39.4162 39.7081 40.3225 40.6496 40.8856 41.4659 41.6324 41.7378 41.9405 42.1930 42.3177 42.4566 42.9357 43.2204 43.4135 43.6849 43.7846 43.9801 44.3058 44.4264 44.4986 44.6873 44.9539 45.1306 45.6213 45.6975 45.9293 45.9406 46.1215 46.6838 46.8957 47.1077 47.8394 48.0129 48.3895 49.0234 49.3969 49.4337 49.5290 50.1390 50.3630 50.8119 51.1634 51.4733 51.5815 52.4285 52.7054 52.8310 53.0689 53.5111 53.8657 54.3926 54.7201 55.2905 55.8155 56.0789 56.1960 56.4616 57.2279 57.2780 58.0309 58.1464 58.7486 59.2876 59.5463 59.5670 59.9845 60.2019 60.5927 60.9824 61.1122 61.5699 61.6962 62.0342 62.3410 62.9753 63.5422 63.7695 64.0963 64.2367 64.8852 65.0196 65.5591 66.5037 66.6417 67.2220 67.4377 67.7469 68.9493 69.3307 69.9317 70.1884 70.3754 70.8861 70.9738 71.1441 71.6143 72.1492 72.3874 72.9778 73.3766 73.5492 74.2238 74.6384 74.8352 75.3148 75.6157 76.4361 76.8169 77.1048 77.5615 77.7034 78.0890 78.3804 78.5598 78.8803 79.1973 79.3045 79.4380 79.8026 80.1998 80.2619 80.5790 80.9857 81.2505 81.3529 81.6620 81.9449 82.0059 82.1183 82.2289 82.6094 83.2377 83.6595 83.7411 83.9725 84.2506 84.4095 84.7963 85.0997 85.4277 85.5218 85.6959 85.9591 86.0861 86.2495 86.6815 87.3474 87.7421 87.9532 87.9676 88.0559 88.1412 88.6398 88.9458 89.1194 89.1423 89.7166 89.8800 90.0950 90.4165 90.8623 91.4522 91.5896 91.9989 92.1291 92.3504 92.4679 92.8744 93.0412 93.2095 93.3716 93.4576 93.6981 94.1915 94.2338 94.6757 94.8130 95.1301 95.2481 95.5351 95.7564 96.3274 96.6203 96.7831 96.8702 97.1053 97.4598 97.8313 98.2835 98.3466 98.3869 98.7409 98.8413 99.0568 99.3086 99.4889 99.8854 100.2400 100.4332 100.9083 101.1732 101.7191 102.2867 102.5175 102.9496 103.2563 103.7015 103.7276 103.8163 103.8937 104.1614 104.9308 105.0690 105.7747 105.9280 106.2046 106.2370 106.3510 107.2435 107.9420 108.1782 108.3140 108.4067 108.7971 109.2495 110.1161 110.1645 110.3810 110.4371 111.1819 111.3369 111.7473 112.1900 112.2397 112.4458 112.5820 113.4866 113.8504 114.1194 114.4488 114.5329 114.8030 114.9836 115.6435 115.6712 116.0113 116.1705 116.5584 116.8648 117.0437 117.2052 117.4433 117.8054 118.0504 118.1743 118.6317 118.8057 119.1891 119.3673 119.4732 119.8459 120.2423 120.6855 121.2191 121.7184 122.0443 122.4879 122.6882 123.2370 123.5136 123.6118 124.1438 125.4191 125.8356 126.3603 126.9123 127.1210 127.8352 128.0623 128.2909 128.9452 129.3764 129.7665 130.0497 130.5726 130.7181 130.8527 131.1436 131.7187 132.2505 132.7251 132.7579 132.8164 132.9659 133.3750 134.0148 134.6083 134.8513 134.9367 135.0693 135.5016 135.7626 135.8506 137.1368 137.5341 138.3757 139.8993 140.4851 141.2499 141.7064 142.1842 142.4335 142.8673 142.9157 143.0282 143.6340 144.5222 145.0241 145.1662 145.2554 145.4743 146.4263 146.5224 146.5800 147.0125 147.2766 147.4379 148.3031 148.7099 148.7747 148.8495 149.3725 149.5551 149.7258 150.0799 150.1984 150.7374 150.8284 150.9778 152.1535 152.8575 153.2580 153.3315 153.8388 154.2597 154.6316 154.9126 155.1625 155.4911 155.8150 156.0840 156.6855 156.8270 157.7018 158.2571 158.8370 158.9754 159.3508 159.8443 160.3053 160.5788 160.8044 161.3164 162.2021 163.9838 166.2319 168.9423 169.3671 171.3821 171.7841 175.1304 177.8295 177.9648 179.2393 180.5249 182.9537 184.4499 186.1155 188.3707 188.9016 188.9434 194.6965 196.5306 196.8810 198.0681 201.4927 221.7765 223.6746 223.8895 227.5523 229.8656 295.0116 298.4171 313.2321 618.7279 624.1245 635.9601 641.6713 646.1487 647.6207 648.0381 649.3117 652.2062 714.0019 899.5818 908.4296 1199.8343 1201.3042 -0.0000000 0 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H -0.083461 -0.461477 -0.483554 -0.095125 -0.119117 0.212826 -0.329594 -0.329742 -0.279027 0.342204 0.363876 0.174664 -0.140480 -0.203214 0.116064 0.096704 0.104151 0.103996 0.116650 0.096267 0.101765 0.100295 0.095375 0.180050 0.113158 0.089387 0.117357 0 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 17.0835 8.4615 8.4836 7.0951 7.1191 5.7872 6.3296 6.3297 6.2790 5.6578 5.6361 5.8253 6.1405 6.2032 0.8839 0.9033 0.8958 0.8960 0.8833 0.9037 0.8982 0.8997 0.9046 0.8199 0.8868 0.9106 0.8826 17.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0835 -0.4615 -0.4836 -0.0951 -0.1191 0.2128 -0.3296 -0.3297 -0.2790 0.3422 0.3639 0.1747 -0.1405 -0.2032 0.1161 0.0967 0.1042 0.1040 0.1167 0.0963 0.1018 0.1003 0.0954 0.1801 0.1132 0.0894 0.1174 1.2484 2.0322 2.0150 3.2171 3.3097 3.7692 3.8994 3.8952 3.8751 4.2700 4.3491 3.8269 3.8472 3.9397 1.0229 1.0027 1.0055 1.0061 1.0226 1.0028 1.0128 1.0134 1.0036 1.0164 1.0003 1.0122 0.9980 1.2484 2.0322 2.0150 3.2171 3.3097 3.7692 3.8994 3.8952 3.8751 4.2700 4.3491 3.8269 3.8472 3.9397 1.0229 1.0027 1.0055 1.0061 1.0226 1.0028 1.0128 1.0134 1.0036 1.0164 1.0003 1.0122 0.9980 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1475 1.9343 1.9377 0.8526 1.1290 1.1685 1.1415 1.1916 0.9386 0.9410 0.9360 0.9407 0.9883 0.9836 0.9892 0.9903 0.9887 0.9837 0.9941 0.9918 0.9902 1.0964 1.5941 0.9457 0.9776 0.9896 0.9726 0 12 1 9 2 10 3 5 3 9 3 10 4 10 4 11 4 23 5 6 5 7 5 8 6 14 6 15 6 16 7 17 7 18 7 19 8 20 8 21 8 22 9 12 11 12 11 13 13 24 13 25 13 26 -0.012286266 -1071.081408077117 -18.33774 19.28353 0.94579 3.28355 -1.45932 1.82422 1.34255 -1.16309 0.17947 2.06265 5.24283