Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 27 28 29 30 31 32 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1051 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 790 ENuc 1583.0659846373 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 6.298e-06 Time for diagonalization 0.256 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.403 sec 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 "WATER" 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1313 GEPOL Volume 2205.1285 GEPOL Surface-area 1065.3329 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1589.15832749 1583.06598464 -3172.22431213 -5323.03489729 2150.81058516 -0.02510206 -3174.08659786 1584.92827037 2.00266893 73.999930671521 73.999930671521 147.999861343042 -108.651718731767 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4304 -2765.4024 -394.8547 -393.1395 -392.3059 -281.7175 -281.6699 -281.3827 -280.8439 -280.8282 -280.4113 -280.2735 -280.1205 -280.1005 -280.0841 -279.4427 -279.2853 -279.0113 -260.7310 -260.7049 -199.5659 -199.5397 -199.3355 -199.3279 -199.3107 -199.3001 -33.0890 -28.2698 -28.0701 -27.2198 -26.4747 -25.9045 -25.2381 -24.0205 -23.5944 -23.0326 -21.9535 -20.4675 -20.2204 -19.9051 -19.3834 -18.9411 -18.5616 -17.4912 -17.0381 -16.4410 -16.3529 -15.5685 -15.3295 -15.1305 -14.8339 -14.5828 -14.4189 -14.1096 -14.0391 -13.9655 -13.5745 -13.0908 -12.9080 -12.7778 -12.4371 -12.1259 -11.8737 -11.6433 -11.5114 -11.4371 -11.3937 -11.3157 -11.0312 -10.6372 -10.5651 -9.8233 -9.4395 -8.9891 1.1334 1.2556 2.2407 2.5977 3.3212 3.4657 3.8027 3.9153 3.9216 4.1178 4.6226 4.7693 4.8752 5.0208 5.1281 5.2003 5.2733 5.3840 5.6956 5.8208 5.9312 6.1839 6.2490 6.3250 6.5056 6.7389 6.9738 7.0864 7.3625 7.4976 7.6829 7.8878 8.0092 8.1342 8.1922 8.3690 8.5105 8.6645 8.7304 8.8491 9.0742 9.2032 9.2845 9.4485 9.7561 9.8081 9.9176 10.0677 10.3164 10.3574 10.5811 10.8166 10.9157 11.0373 11.1385 11.3314 11.4473 11.5546 11.7198 11.9608 12.0932 12.1664 12.2993 12.4205 12.6210 12.7129 12.9449 13.0144 13.1684 13.2307 13.3732 13.5720 13.6549 13.8089 13.8710 13.9962 14.1678 14.3882 14.4876 14.6103 14.6292 14.7823 14.9494 15.0157 15.0973 15.1963 15.2553 15.3267 15.4733 15.6236 15.8333 16.0231 16.0609 16.2708 16.5333 16.6080 16.6639 16.8807 16.9999 17.1147 17.2894 17.3606 17.6349 17.9060 18.0796 18.2135 18.2451 18.3897 18.5365 18.7854 19.0447 19.1966 19.3874 19.5412 19.9471 19.9994 20.2834 20.4756 20.7027 20.7876 21.0801 21.5242 21.5848 21.8387 22.0590 22.1511 22.2355 22.6262 22.8177 22.9241 23.0553 23.4403 23.4955 23.6434 23.8060 23.8721 23.9835 24.5011 24.6196 24.7557 25.1904 25.4987 25.7525 25.8460 26.1218 26.4293 26.6977 26.7698 27.0201 27.1466 27.4874 27.7849 28.0964 28.3040 28.4086 28.8667 28.9025 28.9889 29.0790 29.3832 29.4075 29.5634 29.8291 29.9921 30.1753 30.4298 30.6550 30.8003 31.0687 31.2105 31.3466 31.6109 31.8445 32.1231 32.4201 32.4684 32.7130 32.8730 33.1207 33.7202 33.7555 34.0121 34.0596 34.4642 34.6226 35.0553 35.1227 35.3664 35.4452 35.6896 35.9969 36.1278 36.4868 36.8768 37.1104 37.2531 37.4468 37.5832 37.7677 37.9286 38.1243 38.1671 38.3084 38.5302 38.9171 39.0750 39.1599 39.5021 39.6593 39.7824 40.3498 40.4150 40.5073 40.7046 40.8812 41.3171 41.6696 41.7689 41.9221 42.0269 42.0808 42.3724 42.4473 42.6585 42.7635 42.8514 43.1393 43.3649 43.4608 43.5542 43.6198 43.9493 44.0825 44.2046 44.4139 44.6415 45.0897 45.2000 45.5422 45.5880 45.7486 46.1437 46.2020 46.5143 46.7687 46.8381 47.0976 47.1740 47.5019 47.6319 47.8796 48.0645 48.2887 48.3979 48.7863 49.1073 49.1837 49.4318 49.7138 50.1465 50.3107 50.4476 50.7450 51.0829 51.2206 51.3613 51.6217 51.7851 52.0549 52.2325 52.3850 52.5219 52.8376 52.9521 53.1152 53.8804 54.0233 54.1984 54.5568 54.7061 54.8262 55.5477 55.5988 56.0584 56.3199 56.5528 57.0734 57.4592 57.6524 57.8090 57.9194 58.4699 58.6471 58.9146 59.0816 59.3565 59.4452 59.6969 59.7850 59.8475 60.0531 60.4029 60.5347 60.9635 61.2605 61.5129 61.5998 62.1306 62.3770 62.4855 62.7626 63.0914 63.6892 63.7540 64.0902 64.3885 64.6480 64.9112 65.1608 65.4489 65.7534 65.8588 66.1137 66.2196 66.5076 66.7781 67.1351 67.2593 68.0356 68.1191 68.6311 68.8618 69.5667 69.6740 69.9386 70.4603 70.6983 71.0440 71.6968 71.9896 72.6825 72.8910 73.1831 73.3271 73.9245 74.2843 74.4885 74.7901 74.9150 75.2640 75.5468 75.8330 76.2760 76.5512 76.8949 77.2309 77.6938 78.0128 78.2394 78.3377 78.9262 79.1880 79.4058 79.5403 79.6113 79.9184 79.9679 80.3097 80.4597 80.8373 81.0102 81.1292 81.1682 81.3748 81.5070 81.6804 81.7682 82.0093 82.3507 82.3678 82.6253 82.6947 82.8624 83.1883 83.3180 83.6794 83.8814 84.0432 84.1897 84.3541 84.7063 84.9691 85.1657 85.3646 85.8200 85.8662 85.9665 86.0777 86.4032 86.6090 86.8814 87.3097 87.3805 87.6567 87.6843 87.8414 88.0063 88.2551 88.3478 88.5141 88.7575 89.0141 89.1892 89.2672 89.3422 89.5882 89.7674 89.9282 90.1854 90.2895 90.3967 90.4807 90.8380 90.8770 91.2901 91.5451 91.6185 91.6862 91.8008 92.0425 92.3243 92.7134 92.8410 93.1401 93.4327 93.8754 94.0365 94.2058 94.3701 94.4881 94.9570 95.2128 95.2224 95.4977 95.8097 95.9028 96.3141 96.5022 96.6392 96.7829 97.1241 97.1866 97.2716 97.7308 97.8267 98.3958 98.6601 98.9851 99.1294 99.5847 99.5941 99.8401 99.8838 100.1151 100.5380 100.7865 100.9692 101.3262 101.4322 101.7341 101.8501 101.9816 102.2611 102.4175 102.8132 103.1016 103.3723 103.6223 103.9128 104.0374 104.2669 104.3812 104.6325 104.8371 105.3912 105.6024 105.7768 106.0073 106.1453 106.4159 106.6629 106.8193 106.9438 107.2780 107.7932 107.9409 108.0089 108.0248 108.3097 108.6766 109.1606 109.2485 109.4986 109.5955 109.7355 109.9400 110.0702 110.2996 110.5988 110.9011 111.2126 111.2870 111.4642 111.8375 112.1073 112.3483 112.5561 112.8646 113.0241 113.1241 113.2393 113.5404 113.6044 114.0154 114.2232 114.5031 114.6992 114.9106 115.2279 115.4227 115.5815 115.8998 116.2945 116.4753 116.6630 116.7848 116.9809 117.3643 117.5660 117.6778 117.9537 118.2454 118.4816 118.8829 119.1309 119.4557 119.7188 120.0588 120.0930 120.2168 120.6375 120.8738 121.2016 121.5769 121.7012 122.0112 122.0639 122.5044 122.5624 123.1206 123.5024 123.7615 123.7830 124.5576 124.9952 125.0744 126.0354 126.1088 126.2814 126.8956 127.5441 127.9387 128.2855 128.5042 128.7241 129.1652 129.4305 129.8369 130.0352 130.6393 131.0115 131.2329 131.4272 131.9912 132.3081 132.5211 132.6641 133.1484 133.2210 133.4350 133.7574 134.0492 134.1486 134.4330 134.8067 135.1571 135.5697 135.6560 135.9259 136.3900 136.4692 136.7927 136.8884 137.2840 137.4139 137.6168 138.1547 138.2769 138.4000 139.3726 139.4048 139.6817 139.9178 140.5129 140.8726 141.4877 141.7389 141.9179 142.5951 142.9443 143.2361 143.6889 143.8987 144.0089 144.1876 144.4542 145.3361 145.8511 146.1858 146.7200 146.8260 146.9362 147.4939 147.8923 147.9313 148.6988 148.9684 149.2687 149.6631 149.8535 150.1290 151.0308 151.2396 151.6243 151.8168 152.6159 152.7513 153.2727 153.4314 153.6217 153.9095 154.2269 154.6557 155.0024 155.1798 155.6274 156.3298 156.6704 156.7692 156.9424 157.3643 158.1806 158.5193 158.7060 158.9881 159.3408 159.6953 159.8194 160.1093 160.4362 161.1078 161.6403 161.8406 162.2595 165.5244 167.3115 171.1248 172.4983 174.7340 175.9186 183.0651 196.6496 221.4829 222.7868 222.8742 223.3250 224.3080 224.5279 227.3018 228.1908 229.1835 230.5707 294.7359 296.3221 297.2993 299.7082 312.3390 313.4866 613.9541 623.1302 631.5188 633.8504 635.4755 637.3860 640.5495 640.8554 642.1637 644.0193 646.2643 649.9854 651.8957 712.7293 715.9752 877.8811 883.2753 901.8247 -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 27 28 29 30 31 32 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.085938 -0.089113 0.119040 -0.349299 -0.407082 0.125523 -0.193153 -0.101735 -0.082220 -0.064044 0.057520 -0.168851 -0.287013 -0.126442 -0.164000 0.042039 0.099482 0.054665 0.072895 0.078658 0.088248 0.129377 0.119040 0.063414 0.065136 0.144557 0.080660 0.081332 0.092398 0.123445 0.147880 0.174378 0.159202 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0859 17.0891 6.8810 7.3493 7.4071 5.8745 6.1932 6.1017 6.0822 6.0640 5.9425 6.1689 6.2870 6.1264 6.1640 5.9580 5.9005 5.9453 0.9271 0.9213 0.9118 0.8706 0.8810 0.9366 0.9349 0.8554 0.9193 0.9187 0.9076 0.8766 0.8521 0.8256 0.8408 17.0000 17.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 -0.0859 -0.0891 0.1190 -0.3493 -0.4071 0.1255 -0.1932 -0.1017 -0.0822 -0.0640 0.0575 -0.1689 -0.2870 -0.1264 -0.1640 0.0420 0.0995 0.0547 0.0729 0.0787 0.0882 0.1294 0.1190 0.0634 0.0651 0.1446 0.0807 0.0813 0.0924 0.1234 0.1479 0.1744 0.1592 1.2382 1.2145 3.3547 2.8758 3.0127 3.7088 3.9344 3.8874 3.4779 3.8401 3.8884 3.9387 3.9530 4.0688 4.0474 4.0769 3.8521 4.0603 1.0514 1.0068 1.0104 0.9965 1.0156 1.0086 1.0085 1.0037 1.0005 0.9996 1.0032 1.0213 1.0034 0.9934 0.9967 1.2382 1.2145 3.3547 2.8758 3.0127 3.7088 3.9344 3.8874 3.4779 3.8401 3.8884 3.9387 3.9530 4.0688 4.0474 4.0769 3.8521 4.0603 1.0514 1.0068 1.0104 0.9965 1.0156 1.0086 1.0085 1.0037 1.0005 0.9996 1.0032 1.0213 1.0034 0.9934 0.9967 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0640 1.0022 1.0591 0.8603 1.3677 1.6427 1.5689 1.3798 0.9408 0.9081 0.8550 1.0292 0.9284 1.0012 1.0012 0.9980 1.0011 1.2505 1.3111 0.9354 1.0027 0.9974 1.4227 1.4889 0.9921 0.9973 0.9955 1.0002 1.3996 0.9668 1.3677 0.9783 0.9611 0.9655 0 10 1 16 2 3 2 7 2 15 3 17 4 15 4 17 5 6 5 7 5 8 5 18 6 9 6 19 6 20 7 21 7 22 8 10 8 11 9 12 9 23 9 24 10 13 11 14 11 25 12 26 12 27 12 28 13 16 13 29 14 16 14 30 15 31 17 32 -0.018092456 -1589.176419951042 -28.40175 27.25908 -1.14266 12.42754 -10.70678 1.72076 -10.88365 9.30486 -1.57879 2.59986 6.60833