Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-.4121,-1.1962,-2.565;3.5237,.7408,1.8199;4.2381,-1.7357,.0149;-2.4944,3.2068,-1.4612;-2.1203,-.2146,1.1319;-2.0672,.5092,-.3266;-3.6813,-.3888,1.3027;-1.5685,-1.6758,.7925;-1.4411,.4912,2.2205;.3484,.4535,-.5695;-.941,1.1576,-.7325;.6735,-.6551,-1.3484;1.2442,.8649,.4075;2.449,.2061,.5968;1.8695,-1.3244,-1.1676;2.7605,-.8932,-.1957;-1.0168,2.3631,-1.2792;-4.5303,-.9313,.2968;-.57,-2.2882,1.6043;.9838,1.6981,1.0447;2.1169,-2.1769,-1.7839;-.1377,2.8607,-1.6614;-4.6131,-.253,-.5522;-5.5109,-1.0544,.7494;-4.1764,-1.9029,-.05;-.2758,-3.2022,1.0941;-.9588,-2.5387,2.5918;.3038,-1.6478,1.7235; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 770 ENuc 2306.5724569727 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 6.971e-06 Time for diagonalization 0.215 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.340 sec 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-.4121,-1.1962,-2.565;3.5237,.7408,1.8199;4.2381,-1.7357,.0149;-2.4944,3.2068,-1.4612;-2.1203,-.2146,1.1319;-2.0672,.5092,-.3266;-3.6813,-.3888,1.3027;-1.5685,-1.6758,.7925;-1.4411,.4912,2.2205;.3484,.4535,-.5695;-.941,1.1576,-.7325;.6735,-.6551,-1.3484;1.2442,.8649,.4075;2.449,.2061,.5968;1.8695,-1.3244,-1.1676;2.7605,-.8932,-.1957;-1.0168,2.3631,-1.2792;-4.5303,-.9313,.2968;-.57,-2.2882,1.6043;.9838,1.6981,1.0447;2.1169,-2.1769,-1.7839;-.1377,2.8607,-1.6614;-4.6131,-.253,-.5522;-5.5109,-1.0544,.7494;-4.1764,-1.9029,-.05;-.2758,-3.2022,1.0941;-.9588,-2.5387,2.5918;.3038,-1.6478,1.7235; 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 4 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-.4121,-1.1962,-2.565;3.5237,.7408,1.8199;4.2381,-1.7357,.0149;-2.4944,3.2068,-1.4612;-2.1203,-.2146,1.1319;-2.0672,.5092,-.3266;-3.6813,-.3888,1.3027;-1.5685,-1.6758,.7925;-1.4411,.4912,2.2205;.3484,.4535,-.5695;-.941,1.1576,-.7325;.6735,-.6551,-1.3484;1.2442,.8649,.4075;2.449,.2061,.5968;1.8695,-1.3244,-1.1676;2.7605,-.8932,-.1957;-1.0168,2.3631,-1.2792;-4.5303,-.9313,.2968;-.57,-2.2882,1.6043;.9838,1.6981,1.0447;2.1169,-2.1769,-1.7839;-.1377,2.8607,-1.6614;-4.6131,-.253,-.5522;-5.5109,-1.0544,.7494;-4.1764,-1.9029,-.05;-.2758,-3.2022,1.0941;-.9588,-2.5387,2.5918;.3038,-1.6478,1.7235; -2869.74033592 2306.57245697 -5176.31279289 -8546.38003162 3370.06723872 -5733.29058457 2863.55024865 2.00216168 92.000094608424 92.000094608424 184.000189216849 -165.291551561799 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 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 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 -2765.8235 -2765.7463 -2765.6961 -2765.4165 -2103.2918 -525.0333 -524.6533 -524.6250 -522.5746 -282.3990 -282.3139 -282.3026 -282.2251 -281.5113 -281.4821 -281.4647 -281.1484 -280.9276 -280.9054 -261.0930 -261.0175 -260.9646 -260.6776 -199.9354 -199.8586 -199.8082 -199.6926 -199.6768 -199.6156 -199.6043 -199.5630 -199.5486 -199.5192 -199.2788 -199.2637 -184.5064 -134.2711 -134.2505 -134.1801 -33.8273 -32.3928 -31.9181 -29.7712 -29.0711 -27.9734 -27.2736 -27.1251 -26.2111 -24.9663 -23.8120 -23.3324 -22.9209 -22.6211 -20.9334 -20.3354 -20.0487 -18.4043 -17.9927 -17.5660 -17.4024 -16.7124 -16.6118 -16.3945 -16.0289 -15.8868 -15.6693 -15.4439 -15.3356 -15.2105 -15.0024 -14.5622 -14.1327 -13.9586 -13.6474 -13.5057 -12.9893 -12.8546 -12.7267 -12.6656 -12.3727 -12.0628 -11.9861 -11.7111 -11.6396 -11.4624 -11.3381 -11.2841 -11.2214 -11.1213 -10.0554 -9.4913 -9.1778 0.3450 0.6229 1.7756 2.0527 2.9058 3.1228 3.2959 3.5128 3.6664 3.8731 3.9735 4.2235 4.4871 4.6207 4.7826 4.9233 5.0277 5.2133 5.3494 5.5677 5.6035 5.8814 6.1352 6.4262 6.5732 6.6235 6.9461 7.0622 7.2132 7.3689 7.6974 7.8280 7.8886 8.0570 8.1464 8.2868 8.4249 8.6917 8.8236 8.9784 9.1872 9.3121 9.4409 9.7876 9.7972 9.8471 9.9119 10.1682 10.2855 10.4732 10.5831 10.7181 10.9333 11.0213 11.1425 11.2887 11.4276 11.4696 11.6222 11.7510 11.8495 11.9779 12.0423 12.2168 12.2695 12.3400 12.5212 12.7513 12.8005 13.0372 13.0602 13.2918 13.3519 13.6422 13.7039 13.8711 13.9017 14.0253 14.1406 14.2521 14.3721 14.5073 14.6727 14.7759 14.9444 15.1196 15.2691 15.4649 15.6402 15.8977 15.9357 16.0398 16.2579 16.3454 16.7124 16.9496 17.1610 17.3602 17.4511 17.7624 17.8988 18.1486 18.2688 18.4465 18.5798 18.7475 18.9045 19.0605 19.3694 19.5981 19.7383 19.8889 20.1064 20.4745 20.6095 20.6541 21.0715 21.1711 21.3389 21.4799 21.8485 21.9126 22.0138 22.1547 22.3413 22.6622 22.9627 23.0030 23.2848 23.3339 23.4537 23.7510 23.9095 24.0522 24.2150 24.3490 24.8009 25.0602 25.2550 25.4578 25.5091 25.7536 26.3608 26.4662 26.5279 26.7738 27.2170 27.2956 27.5178 27.6661 27.9957 28.1814 28.3901 28.5464 28.8549 29.0655 29.1271 29.3547 29.6440 29.8543 30.0150 30.0849 30.3749 30.4796 30.7132 31.1337 31.2612 31.4936 31.8678 31.8973 32.1158 32.3574 32.5231 32.7991 32.9813 33.0163 33.3070 33.7165 34.0193 34.4060 34.6760 34.7713 35.1641 35.5309 35.5587 35.7527 36.1049 36.4669 36.6285 36.9086 37.2429 37.3551 37.6001 37.6966 38.0252 38.3072 38.4303 38.6011 39.0107 39.3606 39.5265 39.7186 39.9327 40.3765 40.5295 40.7889 40.9097 41.1858 41.6738 42.0112 42.0627 42.2727 42.6568 42.7631 42.9586 43.2743 43.4839 43.5540 43.8484 44.1353 44.3621 44.6989 44.7151 45.0302 45.1973 45.3848 45.5712 45.8989 46.0465 46.6833 46.9524 47.2184 47.5112 47.8342 48.1667 48.2401 48.7034 48.9264 49.3803 49.6861 49.8051 50.1566 50.2573 50.5669 50.7440 50.8655 50.9343 51.0989 51.1748 51.4425 51.5946 51.8626 51.8837 52.0962 52.1826 52.3556 52.4953 52.5518 52.7509 53.0025 53.2545 53.5100 53.6268 53.7303 53.9830 54.1655 54.3948 54.4762 54.7681 54.8604 55.3496 55.6791 56.0532 56.2820 56.8770 57.0617 57.3063 57.7988 57.8351 57.9753 58.1747 58.2692 58.3711 58.7757 58.8862 59.0033 59.1441 59.1975 59.3483 59.4747 59.5762 59.7327 59.9600 60.2443 60.4606 60.8030 61.0837 61.1176 61.3976 61.5762 61.8293 61.9468 62.0997 62.2724 62.4292 62.6411 62.7484 63.2030 63.2602 63.3138 63.4219 63.7256 63.9454 63.9697 64.0799 64.2136 64.2802 64.4473 64.5870 64.7566 64.8275 65.2426 65.3168 65.4078 66.1861 66.3498 66.4995 66.8404 67.0402 67.3344 67.8601 67.9734 68.2118 68.3855 68.6586 68.8507 69.7460 70.0909 70.4055 71.0710 71.3192 72.0022 72.1945 72.4883 72.9927 73.5062 73.6254 74.4048 75.0610 75.4742 75.9546 76.3814 76.7107 77.0224 77.5670 77.9382 78.0157 78.1944 78.3969 78.7674 79.0818 79.2364 79.5592 79.6562 79.9034 80.0229 80.1472 80.5033 80.7047 80.9029 81.0467 81.2182 81.3457 81.6772 81.8646 82.0543 82.3388 82.4736 82.5388 82.8494 83.1317 83.3604 83.5107 83.7317 83.8688 83.9677 84.2782 84.4351 84.5663 84.7439 84.8566 85.5505 85.7242 86.2288 86.3286 86.6239 86.7191 87.0729 87.3509 87.5525 87.9509 88.3312 88.3929 88.9058 88.9434 89.4578 89.6284 89.9654 90.4625 90.5239 90.7034 91.0853 91.3379 91.5076 91.7326 91.9977 92.1009 92.5767 92.6060 92.6913 92.8990 93.1957 93.2666 93.6647 93.9499 94.0778 94.2447 94.3837 95.1010 95.5186 95.6506 96.1220 96.2278 96.2740 96.4994 96.6615 97.1030 97.2069 97.5119 97.8831 98.0268 98.2144 98.5940 98.8535 99.0771 99.1424 99.6725 100.4513 100.5423 100.8768 100.9832 101.4989 101.5453 101.8216 101.9512 102.1816 102.9712 103.1644 103.6149 103.8125 104.3009 104.4114 104.5957 105.0293 105.5303 105.6438 105.8709 106.5754 106.8782 107.1593 107.6244 107.7439 107.9481 108.2428 108.5589 108.9012 109.0035 109.1298 110.4936 110.9545 111.3623 111.7291 112.0505 112.2532 112.4995 112.7464 112.9637 113.3167 113.4738 113.6479 113.9824 114.1082 114.5379 115.4836 115.4897 116.0287 116.4330 116.7939 116.9814 117.2202 117.4607 117.5976 117.7967 118.1174 118.2940 118.5521 118.6489 119.5468 119.9876 120.5450 121.6083 121.7730 122.4119 123.4231 123.6284 124.0836 124.5815 124.8753 125.4022 125.7032 126.1189 126.2255 126.6002 126.8454 127.5614 128.0973 129.4565 130.8707 131.1578 132.2569 132.5218 132.9118 133.2847 133.5174 134.4098 134.8754 136.1817 136.4101 136.6209 136.7965 137.3942 137.7225 138.2930 138.4868 138.6775 139.0660 139.3997 139.6160 139.8539 140.8051 141.8220 142.3654 142.4505 142.8233 143.3867 143.4289 143.8676 143.9863 144.4288 145.4803 145.7179 145.8889 146.4152 146.8953 147.1909 147.6307 147.8150 148.1375 148.3902 148.5292 148.8003 149.8078 150.0357 150.7942 151.2605 152.0885 152.8382 153.0019 153.6287 153.9983 154.2740 154.8331 154.9286 155.1521 155.5169 155.8013 156.3816 156.8347 160.5359 160.7662 163.1487 163.5470 164.5678 165.0903 166.1491 167.2394 168.5291 169.9430 170.5691 171.5869 174.4340 176.3129 177.1187 178.4491 179.1727 181.2327 182.2512 182.9671 183.8001 186.0024 186.3675 187.1943 189.1510 190.8402 191.3183 191.3994 192.2737 194.5412 196.1871 198.7297 199.9496 201.3326 201.8588 203.3828 220.9295 221.5951 221.7266 221.8180 222.1119 222.7859 222.9043 223.3863 223.5172 223.9843 224.1330 224.3957 225.6273 226.3852 227.5295 227.7044 228.3761 228.6016 228.9617 229.7080 231.2944 232.6671 239.3134 294.2637 294.8959 295.0650 295.3440 296.7519 296.8783 297.3574 298.9074 310.6346 311.4845 313.2648 314.2953 470.1596 608.7086 617.7600 621.8116 624.3743 631.5540 633.3108 634.3743 642.2800 643.9893 647.2449 705.3121 707.9433 716.2329 724.0728 1196.0234 1202.2278 1202.8233 1207.2329 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H -0.035569 -0.031890 -0.033190 -0.059246 0.878896 -0.314832 -0.318557 -0.330922 -0.497192 -0.076632 0.164365 0.092627 -0.085040 0.027642 -0.153534 0.041804 -0.096443 -0.121845 -0.132009 0.129851 0.115617 0.122278 0.117406 0.117400 0.110979 0.120203 0.130920 0.116911 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 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 17.0356 17.0319 17.0332 17.0592 14.1211 8.3148 8.3186 8.3309 8.4972 6.0766 5.8356 5.9074 6.0850 5.9724 6.1535 5.9582 6.0964 6.1218 6.1320 0.8701 0.8844 0.8777 0.8826 0.8826 0.8890 0.8798 0.8691 0.8831 17.0000 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0356 -0.0319 -0.0332 -0.0592 0.8789 -0.3148 -0.3186 -0.3309 -0.4972 -0.0766 0.1644 0.0926 -0.0850 0.0276 -0.1535 0.0418 -0.0964 -0.1218 -0.1320 0.1299 0.1156 0.1223 0.1174 0.1174 0.1110 0.1202 0.1309 0.1169 1.2881 1.2834 1.2836 1.2519 5.6148 2.1187 2.1593 2.0463 2.1208 3.7428 3.8444 3.9021 3.9591 3.9655 4.0509 3.9744 4.1092 3.8658 3.8717 1.0297 1.0276 1.0131 0.9929 0.9897 0.9932 0.9862 0.9965 0.9816 1.2881 1.2834 1.2836 1.2519 5.6148 2.1187 2.1593 2.0463 2.1208 3.7428 3.8444 3.9021 3.9591 3.9655 4.0509 3.9744 4.1092 3.8658 3.8717 1.0297 1.0276 1.0131 0.9929 0.9897 0.9932 0.9862 0.9965 0.9816 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.1259 1.1377 1.1355 1.1834 1.0382 1.2612 1.1391 2.0230 1.0025 0.8821 0.8685 0.9623 1.2855 1.4178 1.8386 1.4451 1.4028 0.9582 1.3321 1.3874 0.9611 0.9907 0.9771 0.9799 0.9758 0.9785 0.9848 0.9742 0 11 1 13 2 15 3 16 4 5 4 6 4 7 4 8 5 10 6 17 7 18 9 10 9 11 9 12 10 16 11 14 12 13 12 19 13 15 14 15 14 20 16 21 17 22 17 23 17 24 18 25 18 26 18 27 -0.018401669 -2869.758737590903 -16.14789 16.03066 -0.11723 -8.84386 7.74790 -1.09596 4.97630 -5.70633 -0.73003 1.32205 3.36038