Orca 5.0.3 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 N N N C C C C C C C C C H H H H H H H H H H 1 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 245.58159999999987 AuxInfo=1/0/N:14,16,10,9,15,11,13,17,12,1,5,7,6,4,8,2,3/E:(16,17)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,12.2,13.2,16.1,17.1/rA:27nClO1O1NNN2N2NCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3s6;s4;s5s9;s4;s4s5s6;s11;s13;s7s13;s14;s1s7s16;s9;s9;s10;s10;s11;s11;s5;s14;s15;s16;/rC:4.7384,-.8401,-.7546;-3.0754,-2.739,.522;-3.7826,-1.4096,-.9927;-1.3569,1.3521,.5561;-2.7063,.9895,-1.1286;-2.2602,-.7494,.5162;3.1177,.929,.2452;-3.0762,-1.6499,-.0195;-1.186,2.5169,-.2985;-2.3811,2.4001,-1.2404;-.3937,1.03,1.5879;-2.1633,.4552,-.0373;.8968,.4925,1.0307;1.0578,-.855,.7154;1.9694,1.3348,.7782;2.247,-1.2922,.1632;3.2327,-.3406,-.052;-.2365,2.4638,-.8397;-1.198,3.4352,.2863;-3.2219,3.0153,-.913;-2.1342,2.6664,-2.2658;-.843,.3162,2.2759;-.2077,1.9444,2.1528;-3.4846,.559,-1.5994;.2583,-1.5609,.8997;1.9054,2.3904,1.0217;2.4007,-2.3317,-.0893; 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 functions 945 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 132 Dim 678 ENuc 1305.5516145180 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 2.705e-05 Time for diagonalization 0.466 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.255 sec Total time needed 0.729 sec 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 245.58159999999987 AuxInfo=1/0/N:14,16,10,9,15,11,13,17,12,1,5,7,6,4,8,2,3/E:(16,17)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,12.2,13.2,16.1,17.1/rA:27nClO1O1NNN2N2NCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3s6;s4;s5s9;s4;s4s5s6;s11;s13;s7s13;s14;s1s7s16;s9;s9;s10;s10;s11;s11;s5;s14;s15;s16;/rC:4.7384,-.8401,-.7546;-3.0754,-2.739,.522;-3.7826,-1.4096,-.9927;-1.3569,1.3521,.5561;-2.7063,.9895,-1.1286;-2.2602,-.7494,.5162;3.1177,.929,.2452;-3.0762,-1.6499,-.0195;-1.186,2.5169,-.2985;-2.3811,2.4001,-1.2404;-.3937,1.03,1.5879;-2.1633,.4552,-.0373;.8968,.4925,1.0307;1.0578,-.855,.7154;1.9694,1.3348,.7782;2.247,-1.2922,.1632;3.2327,-.3406,-.052;-.2365,2.4638,-.8397;-1.198,3.4352,.2863;-3.2219,3.0153,-.913;-2.1342,2.6664,-2.2658;-.843,.3162,2.2759;-.2077,1.9444,2.1528;-3.4846,.559,-1.5994;.2583,-1.5609,.8997;1.9054,2.3904,1.0217;2.4007,-2.3317,-.0893; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 245.58159999999987 AuxInfo=1/0/N:14,16,10,9,15,11,13,17,12,1,5,7,6,4,8,2,3/E:(16,17)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,12.2,13.2,16.1,17.1/rA:27nClO1O1NNN2N2NCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s3s6;s4;s5s9;s4;s4s5s6;s11;s13;s7s13;s14;s1s7s16;s9;s9;s10;s10;s11;s11;s5;s14;s15;s16;/rC:4.7384,-.8401,-.7546;-3.0754,-2.739,.522;-3.7826,-1.4096,-.9927;-1.3569,1.3521,.5561;-2.7063,.9895,-1.1286;-2.2602,-.7494,.5162;3.1177,.929,.2452;-3.0762,-1.6499,-.0195;-1.186,2.5169,-.2985;-2.3811,2.4001,-1.2404;-.3937,1.03,1.5879;-2.1633,.4552,-.0373;.8968,.4925,1.0307;1.0578,-.855,.7154;1.9694,1.3348,.7782;2.247,-1.2922,.1632;3.2327,-.3406,-.052;-.2365,2.4638,-.8397;-1.198,3.4352,.2863;-3.2219,3.0153,-.913;-2.1342,2.6664,-2.2658;-.843,.3162,2.2759;-.2077,1.9444,2.1528;-3.4846,.559,-1.5994;.2583,-1.5609,.8997;1.9054,2.3904,1.0217;2.4007,-2.3317,-.0893; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1552 GEPOL Volume 1711.2539 GEPOL Surface-area 955.5575 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1233.39606570 1305.55161452 -2538.94768021 -4279.73726843 1740.78958822 -0.03823930 -2463.10134862 1229.70528292 2.00300136 65.999946052998 65.999946052998 131.999892105996 -93.452724062790 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3174 -523.8698 -523.7434 -399.5239 -393.7319 -393.5663 -393.0691 -392.8498 -283.3966 -282.4140 -280.9371 -280.9083 -280.8838 -280.8495 -280.3974 -280.3220 -280.2346 -260.5998 -199.4294 -199.2041 -199.1900 -37.2177 -31.9673 -31.6569 -29.9046 -29.0574 -28.3648 -26.7191 -25.6823 -24.5094 -24.2761 -22.6766 -21.6219 -20.7428 -20.5914 -20.0259 -18.9514 -18.2658 -18.0840 -17.3008 -17.1019 -16.9506 -16.6943 -16.1817 -16.0095 -15.6056 -14.9619 -14.7519 -14.5350 -13.9836 -13.7668 -13.5713 -13.5491 -13.1006 -12.6159 -12.2067 -12.0529 -11.4313 -11.3748 -11.1738 -10.6499 -10.3254 -10.1610 -9.8486 -9.4421 -9.1652 0.4223 0.9246 1.2291 3.1405 3.3059 3.6241 3.9011 4.1813 4.2527 4.6507 4.7528 4.8950 5.1266 5.2883 5.6356 5.7621 5.9551 6.1389 6.2625 6.3729 6.6718 6.8780 7.1932 7.4799 7.6819 7.8754 8.0037 8.2177 8.4914 8.7206 8.9057 9.0132 9.1720 9.4614 9.6254 9.7344 9.8957 9.9321 10.2289 10.3570 10.6013 10.7561 10.8559 11.1030 11.2502 11.3478 11.3841 11.6872 11.7156 11.9437 12.0582 12.1124 12.3762 12.4092 12.5388 12.7867 12.9654 13.2446 13.3617 13.5213 13.5911 13.8368 13.9097 14.0727 14.1841 14.2700 14.5188 14.6291 14.6750 14.8198 15.0450 15.1282 15.2269 15.5160 15.9159 15.9885 16.1749 16.3700 16.5666 16.6952 16.9270 17.0396 17.3433 17.4118 17.5700 17.8123 18.0008 18.2703 18.2975 18.4663 18.6556 18.7374 18.8415 19.0326 19.2779 19.3628 19.4579 19.9208 20.4516 20.5875 20.8680 21.0205 21.1637 21.4327 21.6875 21.8997 22.0075 22.3308 22.4663 22.7715 22.8635 23.2340 23.4637 23.7548 24.0645 24.3050 24.4806 24.8396 25.2719 25.5395 25.8178 25.9863 26.2152 26.5507 26.7425 27.4246 27.6321 27.8671 28.0628 28.1830 28.6533 28.7099 29.2552 29.7643 29.8286 30.0459 30.1752 30.4455 30.5896 30.7928 30.9287 31.0959 31.1363 31.4384 31.7314 32.3926 32.6365 32.9120 33.2544 33.5534 33.6114 33.7656 34.0650 34.7281 34.8971 35.1005 35.2459 35.4984 35.7930 36.0092 36.0771 36.3783 36.9088 37.0665 37.4789 37.5878 38.0226 38.2878 38.6196 38.9201 39.3460 39.4372 39.6523 39.7844 40.4813 40.6745 40.8495 41.0110 41.2251 41.4595 41.5395 41.8708 42.2005 42.3645 42.4233 42.5616 43.0124 43.1453 43.3311 43.9715 44.0623 44.1526 44.3894 44.4662 45.0353 45.1805 45.2767 45.4182 45.5628 45.9637 46.3463 46.3823 46.6970 46.9155 47.1977 47.3580 48.0167 48.2120 48.4364 48.8455 48.9552 49.1582 49.3985 49.6486 49.8281 49.9891 50.2649 50.6305 50.7458 51.0465 51.2328 51.6754 51.8940 52.1819 52.4636 52.6819 52.9698 53.1329 53.5470 54.1011 54.6457 54.8714 55.0294 55.3981 56.1084 56.4099 56.4991 56.7413 57.3734 57.7704 58.2893 58.6071 59.0047 59.1908 59.4182 59.5211 59.9594 60.0830 60.2811 60.9401 61.2203 61.6086 61.7436 62.1594 62.2154 62.7043 63.1245 63.5166 63.6934 64.0572 64.2888 64.6947 64.8462 65.3608 65.3929 65.8278 66.4755 66.6791 66.7434 67.3030 67.9294 68.2762 68.4127 68.9872 69.0734 69.2017 69.9410 70.1976 70.9290 71.8173 72.1841 72.7247 73.0479 73.4572 73.7072 73.8746 74.4217 74.7472 74.9358 74.9694 75.3802 75.6564 76.0752 76.2855 76.6254 77.3218 77.5154 77.7593 77.9508 78.0224 78.4492 78.8808 79.0030 79.3965 79.7137 79.9244 80.3778 80.5853 81.0254 81.2349 81.4426 81.6875 82.2421 82.5393 82.7105 82.7504 83.0132 83.5957 83.6572 83.9502 84.0780 84.5039 84.7164 84.9583 85.0498 85.2897 85.6089 85.8451 86.1835 86.4091 86.5225 86.6726 87.1038 87.2824 87.5510 87.9161 88.2542 88.3705 88.5824 88.8578 89.1266 89.3698 89.4184 89.6463 89.9294 90.3267 90.5058 90.6846 91.0955 91.2556 91.4756 91.8369 92.1374 92.2521 92.3601 92.6486 93.0444 93.3843 93.4953 94.0180 94.0477 94.6150 95.0796 95.2873 95.6738 95.8014 95.8958 96.2930 96.5844 96.7270 97.3928 97.4566 97.7452 98.1035 98.4605 98.6254 98.8437 98.9977 99.6510 99.8006 99.9646 100.3253 100.4730 100.9733 101.2344 101.5969 102.0819 102.3269 102.5634 102.9992 103.2972 103.4022 103.7440 104.1292 104.2723 104.4979 104.7188 104.9188 105.2862 105.5465 105.9188 106.5275 106.6554 106.7829 106.9637 107.3550 107.7222 107.9061 108.3166 108.5508 108.9272 109.3290 109.8365 110.0708 110.1994 110.3726 111.0376 111.1259 111.5093 111.6995 111.9451 112.3276 112.5262 112.8230 113.4805 113.7225 114.1811 114.4786 114.7781 115.0229 115.1708 115.3259 115.5624 115.8103 116.2751 116.3125 116.4994 116.8691 117.3175 117.5790 117.9560 118.1724 118.7056 119.0668 119.1858 119.7412 120.0058 120.2465 120.7523 121.2544 121.4355 121.5991 121.7412 121.9899 122.5408 122.6729 122.9180 124.0137 124.2857 124.5396 124.7712 125.3979 125.8178 126.4826 127.0249 127.2591 127.5651 128.0381 128.6462 128.7665 129.0407 129.5730 129.6676 130.2241 130.5332 131.0987 131.4303 131.8074 131.9827 132.2807 132.3916 132.5619 133.1314 133.6535 133.7958 134.0675 134.6782 135.3424 135.4326 136.0173 136.5170 136.6546 137.1337 137.6129 137.8081 138.5215 139.1814 139.5112 140.0032 140.2008 140.3592 140.8645 140.9944 141.2941 141.6919 141.7255 141.9621 142.2356 142.5075 142.6802 142.8961 143.1108 143.6154 144.1308 144.5070 144.7842 144.8240 145.4747 145.5731 145.7205 146.0714 146.2995 146.4941 147.1788 147.7041 148.0202 148.3008 148.4715 148.7871 149.2938 149.5699 149.8966 150.2659 150.4990 151.1126 151.4847 151.7799 152.3408 152.7775 153.0288 153.7132 154.1858 154.9034 155.1852 155.4853 156.1888 157.0604 157.3076 157.6914 158.1547 158.7012 158.9736 160.5376 160.8152 161.2509 161.3527 161.8341 162.1169 163.3474 164.7650 165.6839 166.3681 166.5352 167.0425 169.4383 169.4727 173.0966 173.2927 174.2782 174.9101 176.5880 177.2658 177.8403 179.7278 179.9528 182.0635 187.3588 189.1401 189.2429 189.6207 190.4389 192.2206 197.9673 202.8229 203.2863 204.9219 206.7212 221.5345 222.6613 223.3217 226.4898 228.7457 294.7707 296.7146 311.9431 621.4813 628.0293 634.0039 634.9442 638.3742 640.4385 641.1557 644.5044 648.9344 707.5902 882.2684 885.0872 888.3611 898.7426 907.5609 1201.0894 1202.0606 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 N N N C C C C C C C C C H H H H H H H H H H -0.087723 -0.443294 -0.466388 -0.133615 -0.192384 -0.362330 -0.325300 0.531411 -0.034591 -0.020786 0.028906 0.364327 -0.066508 -0.110589 -0.005826 -0.166767 0.193066 0.098322 0.108682 0.104058 0.104123 0.121871 0.128624 0.192404 0.152414 0.138738 0.149155 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 N N N C C C C C C C C C H H H H H H H H H H 17.0877 8.4433 8.4664 7.1336 7.1924 7.3623 7.3253 6.4686 6.0346 6.0208 5.9711 5.6357 6.0665 6.1106 6.0058 6.1668 5.8069 0.9017 0.8913 0.8959 0.8959 0.8781 0.8714 0.8076 0.8476 0.8613 0.8508 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 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 -0.0877 -0.4433 -0.4664 -0.1336 -0.1924 -0.3623 -0.3253 0.5314 -0.0346 -0.0208 0.0289 0.3643 -0.0665 -0.1106 -0.0058 -0.1668 0.1931 0.0983 0.1087 0.1041 0.1041 0.1219 0.1286 0.1924 0.1524 0.1387 0.1492 1.2142 1.8054 1.7947 3.2130 3.2951 2.7205 3.0422 4.3436 3.9109 3.9560 3.7892 4.2428 3.6265 3.9583 4.0460 3.9815 4.1278 0.9983 1.0003 1.0029 1.0017 1.0167 0.9967 1.0238 1.0206 1.0056 1.0034 1.2142 1.8054 1.7947 3.2130 3.2951 2.7205 3.0422 4.3436 3.9109 3.9560 3.7892 4.2428 3.6265 3.9583 4.0460 3.9815 4.1278 0.9983 1.0003 1.0029 1.0017 1.0167 0.9967 1.0238 1.0206 1.0056 1.0034 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1169 0.1301 1.5722 1.5179 0.9214 0.9027 1.2946 0.9145 1.3614 0.9391 1.1907 1.3736 1.4633 1.4892 0.9665 0.9788 0.9856 1.0022 0.9857 0.8643 0.9970 1.0145 1.3529 1.3875 1.4856 0.9684 0.9974 1.3907 0.9671 0 16 1 2 1 7 2 7 3 8 3 10 3 11 4 9 4 11 4 23 5 7 5 11 6 14 6 16 8 9 8 17 8 18 9 19 9 20 10 12 10 21 10 22 12 13 12 14 13 15 13 24 14 25 15 16 15 26 -0.012019181 -1233.408084877668 -12.92996 12.58593 -0.34403 13.23475 -9.44622 3.78854 1.85250 -1.99944 -0.14694 3.80696 9.67653