Orca 5.0.2 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 33 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 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 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/rA:34nClClNNN2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/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;s4;/rC:-.3448,-.5019,-1.7967;4.408,-2.0829,-.0024;-2.1117,-.2195,.8304;-3.0883,-.1024,-.073;-2.7276,-2.2245,.212;-.3486,1.5948,.668;-.7865,2.4503,-.5331;-1.4534,.9074,1.48;.8095,.6482,.4123;-1.5626,3.7222,-.1664;.9047,-.2983,-.6072;1.8886,.7054,1.2968;-3.0783,3.5763,-.1161;2.0024,-1.1377,-.743;2.9972,-.1139,1.1909;-1.9146,-1.5199,.9824;3.0421,-1.0386,.1621;-3.4445,-1.3222,-.4339;.0371,2.3145,1.3965;.1323,2.7433,-1.046;-1.359,1.8825,-1.2669;-2.2255,1.6152,1.7746;-1.0306,.4985,2.3958;-1.1952,4.1253,.782;-1.3278,4.4803,-.9167;1.8601,1.4285,2.1026;-3.5561,4.5452,.0367;-3.4242,2.9294,.6922;-3.4645,3.1726,-1.0553;2.0403,-1.858,-1.5488;3.8093,-.0263,1.8995;-1.1768,-1.9105,1.6662;-4.2221,-1.5106,-1.1567;-3.4409,.8025,-.3741; 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 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 148 Dim 804 ENuc 1611.7860246086 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 6.901e-06 Time for diagonalization 0.495 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.581 sec Total time needed 1.110 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 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/rA:34nClClNNN2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/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;s4;/rC:-.3447,-.5019,-1.7967;4.408,-2.0829,-.0024;-2.1117,-.2195,.8304;-3.0883,-.1024,-.073;-2.7276,-2.2245,.212;-.3486,1.5948,.668;-.7865,2.4503,-.5331;-1.4534,.9074,1.48;.8095,.6482,.4123;-1.5626,3.7222,-.1664;.9047,-.2983,-.6072;1.8886,.7054,1.2968;-3.0783,3.5763,-.1161;2.0024,-1.1377,-.743;2.9972,-.1139,1.1909;-1.9146,-1.5199,.9824;3.0421,-1.0386,.1621;-3.4445,-1.3222,-.4339;.0371,2.3145,1.3965;.1323,2.7433,-1.046;-1.359,1.8825,-1.2669;-2.2255,1.6152,1.7746;-1.0306,.4985,2.3958;-1.1952,4.1253,.782;-1.3278,4.4803,-.9167;1.8601,1.4285,2.1026;-3.5561,4.5452,.0367;-3.4242,2.9294,.6922;-3.4645,3.1725,-1.0553;2.0403,-1.858,-1.5488;3.8093,-.0263,1.8995;-1.1768,-1.9105,1.6662;-4.2221,-1.5106,-1.1567;-3.4409,.8025,-.3741; 1 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" 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/rA:34nClClNNN2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/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;s4;/rC:-.3448,-.5019,-1.7967;4.408,-2.0829,-.0024;-2.1117,-.2195,.8304;-3.0883,-.1024,-.073;-2.7276,-2.2245,.212;-.3486,1.5948,.668;-.7865,2.4503,-.5331;-1.4534,.9074,1.48;.8095,.6482,.4123;-1.5626,3.7222,-.1664;.9047,-.2983,-.6072;1.8886,.7054,1.2968;-3.0783,3.5763,-.1161;2.0024,-1.1377,-.743;2.9972,-.1139,1.1909;-1.9146,-1.5199,.9824;3.0421,-1.0386,.1621;-3.4445,-1.3222,-.4339;.0371,2.3145,1.3965;.1323,2.7433,-1.046;-1.359,1.8825,-1.2669;-2.2255,1.6152,1.7746;-1.0306,.4985,2.3958;-1.1952,4.1253,.782;-1.3278,4.4803,-.9167;1.8601,1.4285,2.1026;-3.5561,4.5452,.0367;-3.4242,2.9294,.6922;-3.4645,3.1726,-1.0553;2.0403,-1.858,-1.5488;3.8093,-.0263,1.8995;-1.1768,-1.9105,1.6662;-4.2221,-1.5106,-1.1567;-3.4409,.8025,-.3741; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl N C H 2.3800 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 1884 GEPOL Volume 2087.2591 GEPOL Surface-area 1091.5342 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1589.59355323 1611.78602461 -3201.37957784 -5359.21596328 2157.83638544 -0.10378565 -3174.79172375 1585.19817053 2.00277277 73.999974911905 73.999974911905 147.999949823810 -108.724247053114 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.7954 -2765.6377 -396.8243 -396.5712 -393.7735 -283.1309 -283.0494 -282.1344 -281.9822 -281.8800 -280.8802 -280.7952 -280.6088 -280.4568 -280.4255 -279.8733 -279.7053 -279.4707 -261.0766 -260.9096 -199.9093 -199.7450 -199.6789 -199.6665 -199.5096 -199.5010 -35.3166 -29.8710 -28.7272 -28.4814 -27.5475 -26.4877 -25.8162 -24.5522 -24.0691 -23.7322 -22.6851 -22.4281 -21.9006 -21.0589 -20.4118 -19.8259 -19.3826 -18.7438 -18.2583 -17.5389 -17.4131 -16.6725 -16.5653 -16.1184 -15.8620 -15.7146 -15.5635 -14.9198 -14.7202 -14.4922 -14.4144 -14.3640 -13.6748 -13.2440 -13.1693 -13.1013 -12.6140 -12.4953 -12.2106 -12.1576 -12.0757 -11.8563 -11.6222 -11.4947 -11.3864 -11.2522 -9.8211 -9.3973 0.3105 0.8635 0.8756 1.9591 2.2554 2.7799 3.2149 3.4391 3.5591 3.7690 4.0233 4.1571 4.2866 4.4075 4.5557 4.7272 4.8582 4.8902 4.8906 5.1749 5.3501 5.6042 5.6515 5.7772 5.9784 6.1442 6.2624 6.5446 6.6648 6.8001 6.9023 7.3600 7.4402 7.5610 7.6842 7.8668 7.9109 8.1020 8.2494 8.3537 8.4662 8.5103 8.7291 8.8463 9.0617 9.1321 9.2047 9.2605 9.4788 9.6201 9.8638 9.9158 10.0637 10.3159 10.5959 10.7082 10.7899 10.8865 11.1357 11.2469 11.4003 11.5689 11.6277 11.8228 11.9121 12.0441 12.2779 12.3931 12.4996 12.7137 12.8566 12.9026 13.0655 13.2812 13.4097 13.4508 13.4931 13.6848 13.7285 13.7986 14.0800 14.1680 14.1980 14.3352 14.4678 14.4904 14.6579 14.7642 14.9030 14.9973 15.1199 15.3532 15.4441 15.4702 15.6868 15.7910 16.0366 16.1475 16.2167 16.3659 16.5201 16.8622 16.8741 16.9549 17.2880 17.4365 17.6372 17.7251 17.9000 17.9982 18.2946 18.5555 18.6810 18.8265 19.0598 19.2604 19.5390 19.7935 19.9024 20.0058 20.1529 20.5800 20.7947 21.0644 21.2469 21.3678 21.5753 21.8655 22.0208 22.1580 22.2055 22.3128 22.4927 22.7790 22.8795 23.1376 23.2691 23.3421 23.6445 23.8797 24.1511 24.4007 24.4719 24.7970 25.0865 25.5615 25.5947 25.7906 25.9335 26.3086 26.3898 26.7149 26.8032 27.0425 27.3850 27.5894 27.8357 27.8754 28.0678 28.2473 28.4213 28.7069 28.8637 28.9314 29.0497 29.5500 29.7222 29.8112 30.0829 30.4217 30.5991 30.8776 30.9913 31.1067 31.2275 31.4223 31.5721 31.6453 31.8988 32.3756 32.6773 32.8281 33.0389 33.1275 33.5159 33.6358 33.9197 34.2936 34.4270 34.6358 34.8776 34.9445 35.1792 35.3270 35.5233 35.7691 35.9027 36.1802 36.2338 36.4780 36.7212 36.8694 37.0640 37.1984 37.5476 37.9118 38.0306 38.1367 38.2541 38.3917 38.4982 38.7018 38.8592 39.0779 39.4330 39.5553 39.6187 39.7610 40.0604 40.2509 40.4586 40.7659 41.0654 41.3812 41.7264 41.8369 41.9626 42.1415 42.2766 42.4744 42.5816 42.8769 42.9725 43.2681 43.3926 43.5468 43.5966 43.7450 44.0354 44.1487 44.3156 44.6746 44.9219 45.0119 45.3271 45.3567 45.5036 45.7369 45.9696 46.2104 46.3281 46.4070 46.6172 47.0466 47.1322 47.2574 47.6983 47.7930 47.9910 48.2215 48.6921 48.7657 48.9608 49.2600 49.5673 49.7347 49.8301 50.1945 50.5136 50.6092 50.8868 51.3167 51.4817 51.6716 51.9092 52.1095 52.2462 52.4604 52.7920 53.1433 53.4671 53.6369 54.0863 54.2542 54.4053 54.9062 55.0611 55.3502 55.7230 56.1423 56.2087 56.3943 57.1851 57.3165 57.6913 57.9981 58.1260 58.2895 58.5414 58.5765 58.8618 59.1657 59.4207 59.5281 59.6239 59.8153 60.2841 60.4104 60.8988 60.9310 61.3998 61.6206 61.8522 62.5249 62.6905 62.8984 63.1035 63.4252 63.5776 64.0716 64.3113 64.4216 64.6084 64.8172 65.0347 65.5344 65.5649 65.7539 65.8672 66.3729 66.5303 66.7747 67.0914 67.5681 67.7282 68.4846 68.6759 68.8814 69.2033 69.3912 70.1030 70.3005 70.9057 71.0607 71.4380 71.9951 72.3357 72.3692 72.8006 73.1023 73.2923 73.9304 74.1166 74.1689 74.5252 74.8061 75.4573 75.6216 75.8478 76.0970 76.4201 76.8261 76.9254 77.3367 77.4865 77.6876 78.1801 78.5470 78.7574 78.8378 78.9255 79.1544 79.4158 79.7462 79.9117 80.2349 80.3444 80.5175 80.6144 80.7405 80.9195 81.1298 81.2815 81.4709 81.6844 81.8215 82.1314 82.2586 82.5820 82.6495 82.7202 83.0244 83.3881 83.4826 83.6681 83.7384 83.8475 84.2279 84.5440 84.6507 84.7474 84.9572 85.1093 85.2618 85.4651 85.7956 86.0199 86.2943 86.3466 86.4791 86.6168 86.9308 87.1556 87.4035 87.6177 87.6749 88.0464 88.0959 88.3061 88.5265 88.8154 89.0724 89.1235 89.3481 89.3808 89.5403 89.6106 89.6886 89.9090 90.1677 90.4447 90.5849 90.6655 91.0222 91.0902 91.4770 91.7821 91.9704 92.1705 92.2590 92.5699 92.9808 93.0088 93.3432 93.5910 94.0841 94.3807 94.6283 94.7872 94.9772 95.2486 95.3844 95.5129 95.7072 95.9669 96.0462 96.2994 96.4660 96.6962 96.7729 97.5744 97.6397 97.7210 98.0485 98.4346 98.6339 98.9432 99.0863 99.4009 99.5705 99.8319 99.9473 100.0026 100.2739 100.3717 100.5266 100.8842 101.0436 101.3859 101.8874 101.9329 102.0510 102.1429 102.3241 102.4162 102.6685 103.0572 103.2802 103.5113 103.6892 103.8219 103.9766 104.5644 104.6775 104.9069 104.9856 105.2875 105.7782 105.8947 106.1226 106.2941 106.3384 107.0601 107.1927 107.2852 107.4524 107.5599 107.7428 108.0244 108.1075 108.4405 108.7494 109.0150 109.1607 109.4044 109.5398 110.1239 110.1539 110.4121 110.5350 110.8959 111.0040 111.0963 111.5254 111.7004 111.9272 111.9595 112.3038 112.6276 113.1008 113.1423 113.3187 113.6119 113.8299 113.9855 114.3923 114.5004 114.7555 114.9297 115.2346 115.3906 115.8640 116.0547 116.1507 116.3401 116.5340 116.7810 116.9406 117.2273 117.5365 117.8628 118.0584 118.2351 118.3477 118.6572 118.7683 119.1970 119.4433 119.5240 119.5785 120.0325 120.3450 120.6669 120.7912 120.8798 121.2984 121.5919 121.7429 121.9318 122.2855 122.5205 123.0200 123.1996 123.7858 123.9655 124.4926 124.6561 125.4344 125.5684 125.6477 126.1657 126.4307 126.6289 126.9002 127.2852 127.6943 127.7578 128.3954 128.8381 129.1240 129.5311 129.7047 130.3211 130.6550 130.8627 131.2529 131.3272 131.4902 131.5780 131.7496 132.4361 132.5453 132.8733 133.0032 133.5403 134.0753 134.1861 134.4062 134.7798 135.1737 135.4287 135.5835 135.7423 136.1660 136.2205 136.6237 136.7097 137.1107 137.3831 137.9145 138.2335 138.6720 139.0444 139.3789 139.7207 140.3131 140.5941 140.7193 140.8954 141.3069 141.4855 141.9915 142.2601 142.6796 143.0238 143.3493 143.5111 143.8640 144.3232 144.8080 145.3564 145.5858 145.8244 146.3964 146.5224 146.6466 146.9018 147.7520 148.2428 148.4606 149.0213 149.2726 149.3814 150.1311 150.5312 150.7908 151.4485 151.6194 151.7624 152.3345 152.6640 152.7160 153.7405 154.0056 154.1941 154.5166 154.5798 155.3983 155.4758 155.7255 156.1955 156.4678 157.3954 157.9732 158.1649 158.4202 158.7412 158.8493 159.2466 159.4751 159.9437 160.1995 160.9268 161.5617 161.8216 162.3866 163.4805 165.2181 166.3994 170.4686 171.5841 173.8177 176.3263 188.8156 191.0411 197.7481 221.3015 222.6899 223.1440 223.8126 224.2877 225.4219 227.0428 227.8929 229.0894 230.4900 294.6147 296.7098 297.2037 300.5009 312.2746 313.3825 611.8696 622.6799 631.0307 633.3065 634.8467 635.2191 637.8689 639.4300 640.5067 642.8960 646.5481 647.8274 651.7520 712.8392 716.9447 879.5231 893.5028 904.4434 1.0000000 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 33 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 H -0.091830 -0.077274 0.069986 -0.048695 -0.342386 0.048506 -0.128352 -0.142233 0.084812 -0.097945 -0.074089 -0.163480 -0.297096 -0.094727 -0.154200 0.162853 0.077017 0.186159 0.073470 0.110661 0.070061 0.181979 0.147931 0.063873 0.080339 0.141035 0.105301 0.073729 0.085047 0.128481 0.147362 0.197192 0.200839 0.275676 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 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 H 17.0918 17.0773 6.9300 7.0487 7.3424 5.9515 6.1284 6.1422 5.9152 6.0979 6.0741 6.1635 6.2971 6.0947 6.1542 5.8371 5.9230 5.8138 0.9265 0.8893 0.9299 0.8180 0.8521 0.9361 0.9197 0.8590 0.8947 0.9263 0.9150 0.8715 0.8526 0.8028 0.7992 0.7243 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 1.0000 -0.0918 -0.0773 0.0700 -0.0487 -0.3424 0.0485 -0.1284 -0.1422 0.0848 -0.0979 -0.0741 -0.1635 -0.2971 -0.0947 -0.1542 0.1629 0.0770 0.1862 0.0735 0.1107 0.0701 0.1820 0.1479 0.0639 0.0803 0.1410 0.1053 0.0737 0.0850 0.1285 0.1474 0.1972 0.2008 0.2757 1.2311 1.2257 3.3606 3.4517 3.0322 3.7492 3.8757 3.8683 3.4213 3.8791 3.9379 3.9667 3.9273 4.0093 4.0058 3.9938 3.8984 3.9576 1.0267 1.0071 1.0250 0.9768 1.0018 1.0094 1.0011 1.0017 1.0078 0.9995 0.9998 1.0170 1.0044 0.9803 0.9754 0.9512 1.2311 1.2257 3.3606 3.4517 3.0322 3.7492 3.8757 3.8683 3.4213 3.8791 3.9379 3.9667 3.9273 4.0093 4.0058 3.9938 3.8984 3.9576 1.0267 1.0071 1.0250 0.9768 1.0018 1.0094 1.0011 1.0017 1.0078 0.9995 0.9998 1.0170 1.0044 0.9803 0.9754 0.9512 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0385 1.0187 0.9873 0.8494 1.3894 1.3865 0.9186 1.4758 1.4738 0.9491 0.9293 0.8139 1.0079 0.9232 1.0053 0.9866 0.9903 0.9798 1.2522 1.3314 0.9257 1.0036 1.0034 1.4143 1.4711 0.9777 0.9947 0.9887 0.9987 1.3951 0.9608 1.3705 0.9782 0.9466 0.9444 0 10 1 16 2 3 2 7 2 15 3 17 3 33 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 -0.019424363 -1589.612977589855 -23.02372 18.52505 -4.49867 27.28781 -25.45587 1.83194 7.53958 -5.94355 1.59603 5.11286 12.99586