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:.3402,-2.2107,-1.8127;3.15,2.2409,1.4714;4.622,-.4791,.8729;-2.7831,1.7193,-2.6009;-2.2195,-.1255,1.0069;-1.9203,-.2783,-.5823;-3.7072,-.6714,1.0862;-1.3916,-1.3378,1.6101;-1.9464,1.2143,1.544;.4485,.2268,-.6567;-.9256,.4697,-1.1391;1.108,-.9768,-.8968;1.097,1.2047,.0851;2.3838,1.0068,.5602;2.3909,-1.1877,-.427;3.0308,-.1962,.3016;-1.1905,1.3678,-2.0772;-4.7777,.1362,.5983;-.9662,-1.3186,2.97;.5776,2.1256,.3105;2.9002,-2.1192,-.6284;-.4024,1.9163,-2.5717;-5.6999,-.3816,.8481;-4.716,.2543,-.484;-4.7794,1.1203,1.0675;-.4906,-.3726,3.2278;-.2461,-2.1247,3.0831;-1.8042,-1.4954,3.6452; 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 2281.2410501553 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 7.498e-06 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.330 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:.3402,-2.2107,-1.8127;3.15,2.2409,1.4714;4.622,-.4791,.8729;-2.7831,1.7193,-2.6009;-2.2195,-.1255,1.0069;-1.9203,-.2783,-.5823;-3.7072,-.6714,1.0862;-1.3916,-1.3378,1.6101;-1.9464,1.2143,1.544;.4485,.2268,-.6567;-.9256,.4697,-1.1391;1.108,-.9768,-.8968;1.097,1.2047,.0851;2.3838,1.0068,.5602;2.3909,-1.1877,-.427;3.0308,-.1962,.3016;-1.1905,1.3678,-2.0772;-4.7777,.1362,.5983;-.9662,-1.3186,2.97;.5776,2.1256,.3105;2.9002,-2.1192,-.6284;-.4024,1.9163,-2.5717;-5.6999,-.3816,.8481;-4.716,.2543,-.484;-4.7794,1.1203,1.0675;-.4906,-.3726,3.2278;-.2461,-2.1247,3.0831;-1.8042,-1.4954,3.6452; 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:.3402,-2.2107,-1.8127;3.15,2.2409,1.4714;4.622,-.4791,.8729;-2.7831,1.7193,-2.6009;-2.2195,-.1255,1.0069;-1.9203,-.2783,-.5823;-3.7072,-.6714,1.0862;-1.3916,-1.3378,1.6101;-1.9464,1.2143,1.544;.4485,.2268,-.6567;-.9256,.4697,-1.1391;1.108,-.9768,-.8968;1.097,1.2047,.0851;2.3838,1.0068,.5602;2.3909,-1.1877,-.427;3.0308,-.1962,.3016;-1.1905,1.3678,-2.0772;-4.7777,.1362,.5983;-.9662,-1.3186,2.97;.5776,2.1256,.3105;2.9002,-2.1192,-.6284;-.4024,1.9163,-2.5717;-5.6999,-.3816,.8481;-4.716,.2543,-.484;-4.7794,1.1203,1.0675;-.4906,-.3726,3.2278;-.2461,-2.1247,3.0831;-1.8042,-1.4954,3.6452; -2869.74346892 2281.24105016 -5150.98451907 -8496.05902141 3345.07450234 -5733.30175690 2863.55828799 2.00215996 91.999954793888 91.999954793888 183.999909587775 -165.288629418860 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 -2765.7334 -2765.6361 -2765.6212 -2765.4988 -2103.2505 -524.9890 -524.6554 -524.6218 -522.5844 -282.2946 -282.2682 -282.1905 -282.1349 -281.4978 -281.4753 -281.3887 -281.0506 -280.8153 -280.8051 -261.0033 -260.9049 -260.8926 -260.7604 -199.8453 -199.7481 -199.7342 -199.6029 -199.6012 -199.5875 -199.5032 -199.4907 -199.4896 -199.4787 -199.3618 -199.3472 -184.4717 -134.2355 -134.2096 -134.1498 -33.8097 -32.4000 -31.9190 -29.7301 -28.9687 -27.8665 -27.3052 -27.0515 -26.1211 -24.9158 -23.7703 -23.3529 -22.8581 -22.4015 -20.8748 -20.2414 -19.9401 -18.3699 -17.8986 -17.5188 -17.3123 -16.7410 -16.5138 -16.3399 -15.8967 -15.7544 -15.6158 -15.5475 -15.3210 -15.1176 -15.0033 -14.5460 -14.1515 -13.9506 -13.5641 -13.4135 -12.9455 -12.8295 -12.5930 -12.4951 -12.4020 -12.0210 -11.9464 -11.6941 -11.5586 -11.5069 -11.3578 -11.2613 -11.1843 -11.0209 -10.0098 -9.5120 -9.1172 0.4187 0.7249 1.7935 2.1394 2.9182 3.2027 3.3179 3.6309 3.7530 3.9534 4.0854 4.2437 4.4940 4.7317 4.8043 5.0233 5.0817 5.2088 5.2567 5.4600 5.5992 5.9386 6.2998 6.5066 6.5767 6.7220 6.9554 7.0288 7.1646 7.4776 7.5612 7.6448 7.9122 8.0320 8.1402 8.3430 8.5005 8.6163 8.8132 9.0140 9.1476 9.3597 9.5179 9.5960 9.7752 9.9107 10.0366 10.2255 10.4023 10.4789 10.5322 10.7175 10.8178 11.0131 11.0374 11.4111 11.4833 11.5482 11.6578 11.8247 11.8598 11.9545 12.0105 12.1713 12.2520 12.4261 12.6015 12.7129 12.8566 12.9015 13.1026 13.2852 13.4354 13.5410 13.7107 13.8731 14.0086 14.1408 14.1581 14.3085 14.4496 14.5145 14.6009 14.8011 15.0240 15.1300 15.2497 15.4199 15.4457 15.6669 15.8622 16.0608 16.2528 16.4336 16.5875 16.8272 16.9234 17.2712 17.4882 17.5490 17.9440 18.0416 18.1679 18.2417 18.4983 18.7120 18.9464 19.0828 19.2267 19.3067 19.4598 19.7381 19.9872 20.1601 20.3464 20.5279 20.7082 20.8494 21.1282 21.3037 21.6459 21.9307 22.0627 22.1978 22.3387 22.7488 22.9008 22.9769 23.2088 23.4473 23.5047 23.7605 23.9239 24.2664 24.5065 24.7223 25.0657 25.2278 25.2973 25.4910 25.6362 25.7086 26.0800 26.2573 26.4551 26.5441 26.7435 27.2140 27.4493 27.5758 27.7060 27.8598 28.0556 28.3793 28.4998 29.0172 29.1440 29.2235 29.4470 29.6586 29.7347 29.9468 30.0807 30.4619 30.8108 30.9771 31.1037 31.2499 31.5183 31.7025 31.8555 32.0288 32.1982 32.4296 32.6078 32.7379 33.1895 33.4164 33.8028 34.1430 34.2421 34.6699 34.8973 35.1914 35.5197 35.6756 36.0124 36.0959 36.5028 36.9055 36.9951 37.2886 37.4716 37.7395 37.9712 37.9852 38.3270 38.6421 38.7800 39.1953 39.3639 39.6557 40.0380 40.1745 40.3795 40.7633 40.8297 41.1740 41.5064 41.6111 41.8246 41.8969 42.2116 42.3742 42.8636 42.9092 43.2058 43.2338 43.4978 43.8346 43.9505 44.1666 44.4088 44.7339 44.9879 45.0730 45.3135 45.7298 46.0495 46.5386 47.0646 47.3294 47.4976 47.5362 47.7909 48.1889 48.4792 49.0000 49.4915 49.6093 49.7228 49.9340 50.2118 50.2463 50.5458 50.7475 50.7980 51.0412 51.1327 51.2168 51.3273 51.7683 51.8415 51.9378 52.1986 52.2442 52.4164 52.6372 52.6605 52.8063 53.1087 53.1740 53.4157 53.6005 53.6399 53.8811 53.9387 54.1899 54.3312 54.6388 55.1476 55.5429 55.9696 56.0386 56.2870 56.6442 57.2499 57.3925 57.6313 57.8486 58.1157 58.3251 58.3472 58.5596 58.9534 59.0818 59.1263 59.2097 59.3945 59.4442 59.5318 59.7105 59.9612 60.1779 60.3475 60.7396 61.0251 61.0866 61.2230 61.3300 61.6985 61.9342 62.0769 62.2751 62.3862 62.6210 62.8552 62.9573 63.2215 63.4015 63.5972 63.6133 63.7621 63.8576 64.0069 64.1085 64.4173 64.5514 64.6687 64.8350 64.8710 65.2123 65.3644 65.4906 65.8677 66.2207 66.3432 66.8419 66.8996 67.2431 67.7332 68.2276 68.4223 68.5204 68.9474 69.2508 69.5151 69.8350 70.0870 71.3011 71.5096 71.5857 71.8123 72.0689 72.4375 72.9746 73.2743 73.9649 74.7187 75.3500 75.4086 75.9290 76.1495 76.9879 77.1220 77.5560 77.8441 78.0784 78.2882 78.5097 78.6897 79.0541 79.5404 79.8569 79.9103 80.4440 80.5461 80.6401 80.7432 80.8728 81.1363 81.3766 81.5306 81.5368 81.8497 81.8857 82.2010 82.4933 82.7244 82.7699 83.1147 83.4059 83.5766 83.6916 83.8841 83.9575 84.1582 84.2358 84.4335 84.7242 84.7980 85.3284 85.5827 86.0329 86.1846 86.3776 86.4705 86.9361 87.2664 87.3407 87.9483 88.1332 88.2893 88.6892 88.9420 88.9603 89.2487 89.5577 89.8758 90.1190 90.6802 90.8248 91.0414 91.3285 91.5372 91.8551 91.9655 92.3730 92.6506 92.7318 92.9343 93.1024 93.1332 93.3328 93.4910 93.8494 94.1961 94.2503 94.7595 95.2703 95.3183 96.1205 96.3549 96.4148 96.4673 96.6839 96.9828 97.2146 97.4399 97.6340 97.9074 98.1488 98.3085 98.5420 99.0093 99.1530 99.6517 100.1480 100.5307 100.6032 100.8182 101.0897 101.2855 101.6281 101.9062 102.2881 102.5862 103.3376 103.4182 103.8405 104.0819 104.3490 104.7365 104.9372 105.4691 105.9535 106.0356 106.2969 106.7940 107.0783 107.2771 107.5852 107.9676 108.1888 108.7159 108.7521 108.9040 109.1527 110.6162 110.9498 111.2498 111.4734 111.8578 112.0887 112.2474 112.3688 112.5371 112.7051 112.9986 113.2961 113.8884 114.0586 114.4950 114.5404 115.4323 115.9733 116.3840 116.6194 116.8529 117.0070 117.0469 117.2113 117.4096 117.9351 118.1567 118.2646 118.4124 118.7345 119.6806 120.5099 121.6149 121.6897 122.3912 123.4938 123.6762 124.0748 124.5698 125.0055 125.1508 125.5316 125.9707 126.1126 126.4093 126.5422 127.6297 128.0778 129.2215 130.9236 131.2179 132.2519 132.4891 132.6857 133.3671 133.5575 134.4743 134.7941 136.1348 136.2024 136.4788 136.8239 137.0833 137.8443 138.0746 138.4270 138.5455 138.9073 139.1348 139.2843 139.7860 141.1690 141.7005 142.2473 142.6355 143.0381 143.4678 143.5680 143.8846 144.1143 144.7509 145.0547 145.6264 145.9688 146.2779 146.5036 146.9120 147.2972 147.4968 147.8184 148.2543 148.6184 148.7559 149.3806 150.1889 150.6326 151.5906 151.8905 152.9534 152.9675 153.2036 153.3227 154.1774 154.6514 154.8615 155.1786 155.4796 156.0005 156.3273 156.8536 160.5282 161.9606 162.2911 163.0058 163.3994 164.7294 166.0689 168.2567 168.6865 169.8860 171.0507 171.2975 174.3295 176.4724 176.6061 177.8679 179.4457 180.8916 182.3227 183.2408 183.9541 185.2188 186.1913 188.2646 189.5222 190.4054 191.0128 191.4238 192.4249 193.6325 196.3555 198.6232 200.3325 201.2155 201.9395 202.6282 220.9693 221.6383 221.8078 221.8442 222.0925 222.6786 223.0923 223.3881 223.5623 223.8519 224.0233 224.1680 225.6207 226.4341 227.5877 227.6936 228.5420 228.6432 229.6487 229.7144 231.2822 232.5102 238.6581 294.2670 294.9444 295.0913 295.1878 296.8842 297.3762 297.5655 298.8998 310.5514 311.3882 313.2319 314.2958 469.7059 606.4602 617.9598 621.6101 624.2852 631.2439 633.2672 634.3397 642.1734 642.5778 647.2923 704.8724 707.3560 715.7217 723.7334 1194.4554 1201.3655 1202.4334 1206.5483 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 -0.034221 -0.036216 -0.037255 -0.065442 0.888133 -0.324739 -0.326067 -0.316997 -0.509083 -0.042008 0.165155 0.086096 -0.114808 0.037246 -0.147762 0.039463 -0.080263 -0.131055 -0.125790 0.135884 0.115027 0.122209 0.117669 0.111227 0.119849 0.120076 0.115882 0.117791 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 17.0342 17.0362 17.0373 17.0654 14.1119 8.3247 8.3261 8.3170 8.5091 6.0420 5.8348 5.9139 6.1148 5.9628 6.1478 5.9605 6.0803 6.1311 6.1258 0.8641 0.8850 0.8778 0.8823 0.8888 0.8802 0.8799 0.8841 0.8822 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 -0.0342 -0.0362 -0.0373 -0.0654 0.8881 -0.3247 -0.3261 -0.3170 -0.5091 -0.0420 0.1652 0.0861 -0.1148 0.0372 -0.1478 0.0395 -0.0803 -0.1311 -0.1258 0.1359 0.1150 0.1222 0.1177 0.1112 0.1198 0.1201 0.1159 0.1178 1.2890 1.2811 1.2794 1.2506 5.6365 2.1264 2.1404 2.1042 2.0804 3.7419 3.8431 3.9471 3.9794 3.9859 4.0744 3.9835 4.1019 3.8676 3.8661 1.0268 1.0275 1.0142 0.9917 0.9984 0.9911 0.9933 0.9893 0.9908 1.2890 1.2811 1.2794 1.2506 5.6365 2.1264 2.1404 2.1042 2.0804 3.7419 3.8431 3.9471 3.9794 3.9859 4.0744 3.9835 4.1019 3.8676 3.8661 1.0268 1.0275 1.0142 0.9917 0.9984 0.9911 0.9933 0.9893 0.9908 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1241 1.1349 1.1240 1.1582 1.0706 1.2343 1.1889 1.9805 0.9702 0.8899 0.8870 0.9544 1.3092 1.4103 1.8574 1.4499 1.4103 0.9515 1.3352 1.3955 0.9544 0.9891 0.9802 0.9778 0.9752 0.9752 0.9801 0.9803 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 -0.016944961 -2869.760413879097 -19.01493 18.77868 -0.23625 -2.81323 2.35301 -0.46022 9.80225 -9.59468 0.20757 0.55741 1.41681