Orca 5.0.4 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 28 29 30 31 32 33 Cl Cl Cl P O O O O 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 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-2.0505,2.1774,1.1494;-4.8794,-2.0297,-.5342;.158,.5166,3.1133;2.6659,.2221,-.9417;1.1374,.7123,-.7143;2.509,-1.3601,-.8711;2.8157,.488,-2.4962;3.6815,.8226,-.0628;-.8811,-.0933,.2362;.4491,.5042,.4575;3.4813,-2.1788,-.201;3.3472,1.7243,-2.9944;-2.0691,.5739,.5245;-.9674,-1.364,-.329;3.1661,-2.3173,1.2698;2.3219,2.8355,-2.9874;-3.3022,-.0178,.2924;-2.1847,-1.972,-.5681;-3.3484,-1.2903,-.2476;.9759,.816,1.6376;3.4364,-3.1437,-.705;4.4852,-1.7751,-.3446;4.2323,2.0056,-2.4199;3.6663,1.502,-4.0119;-.0563,-1.8895,-.5814;3.2621,-1.3636,1.7865;2.1567,-2.6965,1.4281;3.8638,-3.0181,1.7291;1.4182,2.5447,-3.5211;2.0431,3.1289,-1.9759;2.7391,3.7135,-3.4813;-4.2127,.5153,.5247;-2.2299,-2.9622,-.9982;1.9507,1.2716,1.742; 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 1142 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 860 ENuc 2257.5813762609 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 7.559e-06 Time for diagonalization 0.217 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.318 sec 17 17 17 15 8 8 8 8 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 1 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-2.0505,2.1774,1.1494;-4.8794,-2.0297,-.5342;.158,.5166,3.1133;2.6659,.2221,-.9417;1.1374,.7123,-.7143;2.509,-1.3601,-.8711;2.8157,.488,-2.4962;3.6815,.8226,-.0628;-.8811,-.0933,.2362;.4491,.5042,.4575;3.4813,-2.1788,-.201;3.3472,1.7243,-2.9944;-2.0691,.5739,.5245;-.9674,-1.364,-.329;3.1661,-2.3173,1.2698;2.3219,2.8355,-2.9874;-3.3022,-.0178,.2924;-2.1847,-1.972,-.5681;-3.3484,-1.2903,-.2476;.9759,.816,1.6376;3.4364,-3.1437,-.705;4.4852,-1.7751,-.3446;4.2323,2.0056,-2.4199;3.6663,1.502,-4.0119;-.0563,-1.8895,-.5814;3.2621,-1.3636,1.7865;2.1567,-2.6965,1.4281;3.8638,-3.0181,1.7291;1.4182,2.5447,-3.5211;2.0431,3.1289,-1.9759;2.7391,3.7135,-3.4813;-4.2127,.5153,.5247;-2.2299,-2.9622,-.9982;1.9507,1.2716,1.742; 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 4 345.45876099999987 AuxInfo=1/0/N:15,16,11,12,18,14,17,20,19,9,13,10,3,2,1,8,6,7,5,4/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,20.4/rA:34nClClClP4OOOO1C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s6;s7;s1s9;s9;s11;s12;s13;s14;s2s17s18;s3s10;s11;s11;s12;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-2.0505,2.1774,1.1494;-4.8794,-2.0297,-.5342;.158,.5166,3.1133;2.6659,.2221,-.9417;1.1374,.7123,-.7143;2.509,-1.3601,-.8711;2.8157,.488,-2.4962;3.6815,.8226,-.0628;-.8811,-.0933,.2362;.4491,.5042,.4575;3.4813,-2.1788,-.201;3.3472,1.7243,-2.9944;-2.0691,.5739,.5245;-.9674,-1.364,-.329;3.1661,-2.3173,1.2698;2.3219,2.8355,-2.9874;-3.3022,-.0178,.2924;-2.1847,-1.972,-.5681;-3.3484,-1.2903,-.2476;.9759,.816,1.6376;3.4364,-3.1437,-.705;4.4852,-1.7751,-.3446;4.2323,2.0056,-2.4199;3.6663,1.502,-4.0119;-.0563,-1.8895,-.5814;3.2621,-1.3636,1.7865;2.1567,-2.6965,1.4281;3.8638,-3.0181,1.7291;1.4182,2.5447,-3.5211;2.0431,3.1289,-1.9759;2.7391,3.7135,-3.4813;-4.2127,.5153,.5247;-2.2299,-2.9622,-.9982;1.9507,1.2716,1.742; -2488.77937428 2257.58137626 -4746.36075054 -7918.55717612 3172.19642557 -4971.53313246 2482.75375817 2.00242699 91.999991092641 91.999991092641 183.999982185282 -152.819082179269 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4699 -2765.3986 -2765.3400 -2103.2569 -524.8977 -524.5802 -524.4994 -522.5723 -282.1647 -281.9903 -281.9245 -281.6351 -281.5607 -281.3017 -280.7656 -280.4886 -280.4849 -280.3806 -279.6518 -279.6430 -260.7417 -260.6723 -260.6032 -199.5785 -199.5119 -199.4445 -199.3410 -199.3318 -199.2709 -199.2596 -199.2029 -199.1905 -184.4680 -134.2272 -134.2082 -134.1509 -33.6787 -32.2223 -31.8556 -29.7113 -28.4050 -27.4667 -27.0778 -26.0799 -24.7600 -24.3636 -24.0739 -23.8073 -22.9375 -21.5522 -20.5749 -20.4245 -20.2584 -19.4100 -18.3651 -17.8884 -17.3364 -16.9403 -16.7127 -16.4654 -16.1704 -15.9318 -15.5862 -15.4032 -15.0437 -14.9124 -14.8188 -14.5692 -14.4728 -14.2599 -13.8600 -13.6999 -13.3649 -13.2766 -13.2262 -13.0613 -12.9626 -12.7909 -12.6431 -12.2538 -12.0034 -11.9273 -11.6568 -11.5197 -11.3731 -11.3353 -11.1680 -11.0643 -10.8349 -9.8391 -9.4617 -8.9406 0.6345 1.0322 2.1435 2.4690 2.9315 3.3371 3.4909 3.7691 3.8301 4.0662 4.1708 4.3920 4.4374 4.4990 4.7245 4.8878 4.9606 5.0431 5.1270 5.3430 5.4158 5.6508 5.7305 5.8157 5.8854 6.1598 6.2806 6.4624 6.5345 6.7982 6.9545 7.1490 7.3167 7.4737 7.5605 7.6559 7.9328 8.0896 8.2176 8.3934 8.4513 8.5049 8.6128 8.6839 8.8498 8.9767 9.2978 9.3132 9.4164 9.6201 9.7296 9.8930 10.1257 10.2599 10.4161 10.5244 10.7691 10.8925 11.0538 11.0692 11.3369 11.4734 11.5078 11.6410 11.7218 11.8040 12.0042 12.0969 12.2112 12.3792 12.5004 12.6377 12.7571 12.8953 12.9700 13.0977 13.1805 13.3051 13.3227 13.4917 13.5568 13.6180 13.7570 13.8237 14.0255 14.1145 14.1598 14.3168 14.4477 14.5518 14.6422 14.7238 14.8474 15.0322 15.2074 15.2525 15.4193 15.7118 15.8716 15.9687 16.0924 16.3221 16.5158 16.6398 16.7343 16.9932 17.0627 17.1011 17.2739 17.3310 17.6450 17.8685 17.8935 18.1894 18.3691 18.5606 18.6178 18.7916 19.0299 19.4418 19.6453 19.8268 19.8908 20.1890 20.3663 20.5146 20.6360 20.9538 20.9881 21.2458 21.2878 21.5548 21.7385 21.9200 22.1019 22.1530 22.4949 22.6799 22.8999 22.9511 23.1254 23.4677 23.4942 23.6860 23.8116 23.9521 24.1916 24.2902 24.3730 24.6125 24.6796 24.9423 25.1393 25.2205 25.4171 25.7457 26.2026 26.2924 26.4240 26.7398 26.9868 27.0660 27.2506 27.4838 27.6137 27.7686 28.0509 28.2136 28.4131 28.5669 28.7066 28.9656 29.0355 29.1405 29.3963 29.4687 29.6385 29.8016 30.1117 30.1485 30.2569 30.4118 30.7080 30.7338 30.9784 31.2448 31.3913 31.9033 32.0623 32.2010 32.3632 32.5523 32.7270 32.9576 33.2401 33.2735 33.5408 33.7774 34.1113 34.3215 34.3840 34.5312 34.8263 34.9087 35.3010 35.3485 35.7378 35.8077 36.1060 36.4160 36.4737 36.7408 36.7853 37.0802 37.3557 37.3995 37.6097 37.7014 37.8637 37.9599 38.3207 38.4403 38.7238 38.8553 39.0337 39.2864 39.5497 39.7047 40.1092 40.1757 40.3273 40.4747 40.6878 40.9901 41.2109 41.2632 41.4203 41.6125 41.6871 41.8577 42.1455 42.3159 42.4104 42.7816 42.9646 43.0964 43.3213 43.4965 43.5422 43.8532 43.9569 44.3697 44.4062 44.6673 44.8337 45.0087 45.1837 45.4899 45.6756 46.0191 46.0545 46.2850 46.3986 46.6779 46.8044 46.9919 47.3137 47.6447 48.0831 48.4395 48.6729 48.7393 48.9634 49.2647 49.5996 49.9869 50.1908 50.4731 50.8667 50.9617 51.1413 51.3199 51.5448 51.7660 51.9733 52.1551 52.4458 52.4924 52.6466 52.8532 52.9836 53.0714 53.2889 53.5090 53.5270 54.1308 54.4347 54.6553 54.8746 55.1206 55.3679 55.4637 55.8580 56.0014 56.2000 56.4892 56.9407 57.0827 57.2589 57.3431 57.8590 57.9451 58.0155 58.1524 58.3117 58.6200 59.0270 59.0910 59.3194 59.3652 59.5065 59.7331 59.9009 60.0808 60.2689 60.5407 60.7469 60.8765 61.2144 61.4296 61.4761 61.7141 62.0246 62.4803 62.5858 62.6976 62.8025 62.9762 63.2391 63.3932 63.8192 63.9670 64.1393 64.1778 64.4617 64.6406 64.7616 65.0248 65.1881 65.3405 65.4644 65.7382 65.9008 66.1484 66.2631 66.6181 66.8550 66.9195 67.2221 67.5804 67.9835 68.0952 68.2812 68.7671 68.8682 69.0488 69.4990 69.9485 70.1270 70.5133 70.9024 71.1546 71.4098 72.0029 72.5873 72.7219 73.0699 73.3372 73.5615 73.7494 74.1404 74.2616 74.5020 74.8857 75.1062 75.4622 75.7213 75.9720 76.7754 77.3036 77.5255 77.6713 78.3857 78.5378 78.8198 78.8571 79.0458 79.3285 79.5147 79.7929 79.8889 80.0224 80.3014 80.5161 80.6410 80.6581 80.8712 81.1937 81.3971 81.5488 81.7730 81.8740 81.9038 82.2755 82.5603 82.6942 82.9258 83.0201 83.1655 83.2916 83.4178 83.6891 83.8618 84.0838 84.2771 84.3393 84.5981 84.6990 84.9159 85.1398 85.2888 85.5961 85.8087 85.8633 86.2239 86.3761 86.5271 86.7207 87.0634 87.1342 87.3321 87.5418 87.8182 87.8585 88.0983 88.3643 88.4760 88.6342 88.8100 89.2378 89.3340 89.4759 89.6277 89.7161 89.9605 90.2718 90.3895 90.5538 90.7816 91.0499 91.2648 91.4700 91.5297 92.0638 92.1939 92.6658 92.7984 93.0263 93.2240 93.5022 93.6449 94.1029 94.2130 94.4526 94.5875 94.9933 95.3112 95.3909 95.7292 96.0039 96.3762 96.5208 96.6783 96.8912 97.0366 97.2803 97.3106 97.7533 97.9339 98.1989 98.2199 98.4586 98.6884 98.8444 99.0803 99.3534 99.3957 99.8714 99.9952 100.1789 100.3292 100.4105 100.6390 100.9373 101.3073 101.4035 101.7428 102.2076 102.2989 102.5413 102.9227 103.1429 103.6662 104.1874 104.4067 104.5555 104.7265 105.2699 105.6275 105.7807 105.8643 106.0253 106.1300 106.3174 106.5161 107.0091 107.2179 107.5104 107.7392 107.8310 108.1263 108.3967 108.5661 108.7805 109.0419 109.4757 109.7445 109.8389 110.0938 110.4400 110.7347 110.8312 111.0825 111.3271 111.4757 111.7386 112.3327 112.4863 112.6768 112.8984 113.0203 113.2033 113.4749 113.5884 113.6571 113.9651 114.2182 114.2618 114.5736 115.2913 115.3286 115.6888 115.8234 116.1033 116.3501 116.9903 117.3217 117.3779 117.5222 117.5766 118.0705 118.2631 118.7697 119.0009 119.1606 119.3533 119.4560 120.1329 120.3587 120.6710 120.9436 121.0636 121.8133 121.9681 122.1265 122.2344 122.7146 122.9149 123.0643 123.6619 125.1116 125.9263 126.1042 126.3922 126.5652 126.8138 126.9331 127.1127 127.7663 128.1016 128.6177 129.0143 129.3740 129.8388 130.2309 131.5184 131.5529 132.5793 132.8520 132.9468 133.2211 133.4785 133.5131 133.9418 134.1351 134.2812 134.4905 134.6334 134.7471 134.9283 135.3622 135.8953 135.9801 136.2127 137.3112 137.9252 138.2237 139.8634 140.5578 141.0249 141.4843 141.9161 142.3078 142.6357 142.9150 143.0567 143.1667 143.3041 143.4793 143.5647 143.9993 144.6204 144.6807 145.1431 145.4839 145.9308 146.4703 146.7863 147.0695 147.2952 147.4956 147.7858 147.9562 148.0573 148.0875 148.2648 148.3494 148.5045 148.5978 148.8220 149.7894 150.1284 150.3159 150.6741 150.8103 151.3468 152.1090 152.5895 153.1146 153.3639 153.6018 153.7273 154.1337 154.5325 155.2148 155.7415 155.9448 156.1244 156.6099 156.8572 157.3239 157.9243 158.1341 158.8926 159.6728 161.5051 162.2523 163.2409 163.7375 164.7823 165.4194 167.7762 169.1098 170.0403 171.4264 172.2707 173.1682 174.7734 176.4973 176.9742 177.2779 179.3856 181.3128 183.3389 183.7815 184.2255 185.4049 187.1585 188.0228 190.5213 191.1499 191.4462 192.0864 192.6165 194.0659 196.9909 198.3484 200.8210 202.0409 202.9777 203.4575 221.4327 221.8557 222.7866 223.0557 223.3169 223.4221 223.8539 224.0947 224.7182 226.5540 227.1557 227.8434 229.1015 229.3275 229.5577 230.6519 233.0591 238.5490 294.7780 295.4122 295.5619 297.2041 297.6624 298.8814 312.0261 312.5456 313.4894 469.1711 609.1581 619.7314 622.5792 630.0495 632.4286 634.4377 635.0005 636.0738 636.3191 646.3016 646.7391 651.2882 707.8722 713.4153 716.4173 1195.5473 1203.8272 1204.0261 1206.5132 -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 33 Cl Cl Cl P O O O O 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 -0.042891 -0.063840 -0.058809 0.873879 -0.315302 -0.337090 -0.327949 -0.519671 0.074843 0.108310 0.036381 0.015236 -0.008082 -0.128396 -0.249841 -0.230948 -0.122973 -0.154697 0.085348 -0.058495 0.096652 0.095279 0.095886 0.093282 0.128700 0.098278 0.084284 0.093947 0.089283 0.086327 0.084246 0.114348 0.121822 0.142652 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 Cl P O O O O 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 17.0429 17.0638 17.0588 14.1261 8.3153 8.3371 8.3279 8.5197 5.9252 5.8917 5.9636 5.9848 6.0081 6.1284 6.2498 6.2309 6.1230 6.1547 5.9147 6.0585 0.9033 0.9047 0.9041 0.9067 0.8713 0.9017 0.9157 0.9061 0.9107 0.9137 0.9158 0.8857 0.8782 0.8573 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 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 -0.0429 -0.0638 -0.0588 0.8739 -0.3153 -0.3371 -0.3279 -0.5197 0.0748 0.1083 0.0364 0.0152 -0.0081 -0.1284 -0.2498 -0.2309 -0.1230 -0.1547 0.0853 -0.0585 0.0967 0.0953 0.0959 0.0933 0.1287 0.0983 0.0843 0.0939 0.0893 0.0863 0.0842 0.1143 0.1218 0.1427 1.2807 1.2405 1.2576 5.6326 2.1264 2.0947 2.1479 2.0610 3.5847 3.8151 3.8605 3.9088 4.0120 3.9493 3.9135 3.9078 4.0313 4.0718 3.9328 4.0250 0.9931 1.0056 1.0036 0.9892 1.0214 1.0116 1.0051 1.0140 1.0063 1.0147 1.0106 1.0236 1.0147 1.0206 1.2807 1.2405 1.2576 5.6326 2.1264 2.0947 2.1479 2.0610 3.5847 3.8151 3.8605 3.9088 4.0120 3.9493 3.9135 3.9078 4.0313 4.0718 3.9328 4.0250 0.9931 1.0056 1.0036 0.9892 1.0214 1.0116 1.0051 1.0140 1.0063 1.0147 1.0106 1.0236 1.0147 1.0206 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1340 1.0178 1.1485 1.0817 1.1676 1.2401 1.9527 0.9444 0.8667 0.8873 0.9446 1.3084 1.3294 1.8402 0.9606 0.9852 0.9904 0.9681 0.9948 0.9820 1.4116 1.4872 0.9615 0.9840 0.9864 0.9860 0.9844 0.9824 0.9846 1.3980 0.9618 1.3872 0.9718 0.9754 0 12 1 18 2 19 3 4 3 5 3 6 3 7 4 9 5 10 6 11 8 9 8 12 8 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 12 16 13 17 13 24 14 25 14 26 14 27 15 28 15 29 15 30 16 18 16 31 17 18 17 32 19 33 -0.018991813 -2488.798366097414 30.95429 -30.32626 0.62804 -3.23930 2.70425 -0.53504 -14.17315 13.38146 -0.79170 1.14345 2.90643