Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.0118,2.6228,.4545;-4.6717,-1.2931,.5869;2.6881,-1.5091,-.7932;1.7303,.4324,1.8666;1.9915,.2961,-.0253;.6517,.6182,-.9225;2.998,1.3055,-.7308;2.852,-2.5287,.7178;1.5753,-3.2444,1.1202;1.0962,-4.2661,.1027;-.5741,.157,-.5504;2.9203,2.7197,-.4658;-1.4639,1.0031,.1028;-.9649,-1.1378,-.854;4.1127,3.1535,.3507;-2.7295,.5595,.4493;-2.2239,-1.595,-.5053;-3.0972,-.7412,.1485;3.2211,-1.8887,1.5182;3.6434,-3.2389,.4693;1.7717,-3.7439,2.0734;.7986,-2.5047,1.3247;.8977,-3.8084,-.8673;1.8379,-5.0513,-.0537;.176,-4.7453,.4356;2.9021,3.2078,-1.4404;1.9893,2.9701,.0474;-.2761,-1.786,-1.3787;4.087,4.2346,.4904;4.1031,2.6841,1.3336;5.0477,2.9011,-.1482;-3.4163,1.2242,.9533;-2.5219,-2.6058,-.7452; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2156.9144022154 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 7.845e-06 Time for diagonalization 0.266 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.410 sec 17 17 16 16 15 8 8 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 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.0118,2.6228,.4545;-4.6717,-1.2931,.5869;2.6881,-1.5091,-.7932;1.7303,.4324,1.8666;1.9915,.2961,-.0253;.6517,.6182,-.9225;2.998,1.3055,-.7308;2.852,-2.5287,.7178;1.5753,-3.2444,1.1202;1.0962,-4.2661,.1027;-.5741,.157,-.5504;2.9203,2.7197,-.4658;-1.4639,1.0031,.1028;-.9649,-1.1378,-.854;4.1127,3.1535,.3507;-2.7295,.5595,.4493;-2.2239,-1.595,-.5053;-3.0972,-.7412,.1485;3.2211,-1.8887,1.5182;3.6434,-3.2389,.4693;1.7717,-3.7439,2.0734;.7986,-2.5047,1.3246;.8977,-3.8084,-.8673;1.8379,-5.0513,-.0537;.176,-4.7453,.4356;2.9021,3.2078,-1.4404;1.9893,2.9701,.0474;-.2761,-1.786,-1.3787;4.087,4.2346,.4904;4.1031,2.6841,1.3336;5.0477,2.9011,-.1481;-3.4163,1.2242,.9533;-2.5219,-2.6058,-.7452; 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 4 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-1.0118,2.6228,.4545;-4.6717,-1.2931,.5869;2.6881,-1.5091,-.7932;1.7303,.4324,1.8666;1.9915,.2961,-.0253;.6517,.6182,-.9225;2.998,1.3055,-.7308;2.852,-2.5287,.7178;1.5753,-3.2444,1.1202;1.0962,-4.2661,.1027;-.5741,.157,-.5504;2.9203,2.7197,-.4658;-1.4639,1.0031,.1028;-.9649,-1.1378,-.854;4.1127,3.1535,.3507;-2.7295,.5595,.4493;-2.2239,-1.595,-.5053;-3.0972,-.7412,.1485;3.2211,-1.8887,1.5182;3.6434,-3.2389,.4693;1.7717,-3.7439,2.0734;.7986,-2.5047,1.3247;.8977,-3.8084,-.8673;1.8379,-5.0513,-.0537;.176,-4.7453,.4356;2.9021,3.2078,-1.4404;1.9893,2.9701,.0474;-.2761,-1.786,-1.3787;4.087,4.2346,.4904;4.1031,2.6841,1.3336;5.0477,2.9011,-.1482;-3.4163,1.2242,.9533;-2.5219,-2.6058,-.7452; -2636.99184163 2156.91440222 -4793.90624384 -7925.45107194 3131.54482809 -5268.04841730 2631.05657567 2.00225585 89.000143443579 89.000143443579 178.000286887158 -154.159756078068 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4845 -2765.4194 -2420.8679 -2419.4784 -2103.2733 -524.8662 -524.4979 -282.1268 -281.8919 -281.8347 -281.4817 -280.8210 -280.5450 -280.4583 -280.4280 -279.8384 -279.5387 -279.5218 -260.7529 -260.6908 -219.4154 -218.0606 -199.5953 -199.5283 -199.3500 -199.3402 -199.2888 -199.2818 -184.5454 -163.7241 -163.6362 -163.5003 -162.3686 -162.2131 -162.2078 -134.2911 -134.2622 -134.2284 -33.2005 -32.0208 -28.2553 -27.2839 -26.0338 -25.8113 -24.6737 -23.9465 -23.7682 -23.3482 -22.8361 -21.5395 -20.6366 -20.5191 -20.0329 -19.2098 -18.7682 -17.5242 -17.0270 -16.6750 -16.3293 -16.0936 -15.7384 -15.5416 -15.3816 -14.9931 -14.9418 -14.5074 -14.4545 -14.0483 -13.7697 -13.6449 -13.4455 -13.2945 -13.1023 -12.7789 -12.6297 -12.5340 -12.1740 -12.0725 -11.7322 -11.6509 -11.4950 -11.4478 -11.2826 -11.1016 -9.8435 -9.6689 -9.3988 -9.2398 -8.9800 0.9262 1.1119 1.7326 2.3119 2.5978 2.8270 3.0955 3.3922 3.6330 3.7614 3.9325 4.0377 4.3783 4.3935 4.6217 4.6714 4.9320 4.9782 5.0406 5.1310 5.3145 5.5290 5.6473 5.7175 5.7548 6.0312 6.2276 6.3222 6.4228 6.6565 6.9438 7.1313 7.3029 7.3669 7.6054 7.7366 7.8128 7.9373 8.1217 8.2174 8.3990 8.5297 8.5490 8.6551 8.7840 8.8762 9.0207 9.1770 9.3430 9.5196 9.5939 9.6343 9.7139 9.8967 10.1726 10.3144 10.4832 10.7573 10.9461 11.0868 11.3490 11.4781 11.5322 11.6338 11.8430 11.8986 12.0372 12.2151 12.3133 12.4097 12.5623 12.8179 12.8968 12.9534 13.0270 13.1352 13.2374 13.3709 13.4107 13.5535 13.6506 13.7929 13.9807 14.0713 14.2844 14.4057 14.4605 14.4938 14.5511 14.6175 14.7532 14.8075 14.8916 15.1033 15.2395 15.4955 15.6122 15.7628 15.8747 16.0792 16.3273 16.5219 16.6764 16.7832 17.0205 17.1147 17.2089 17.3744 17.6138 17.6489 17.7716 18.0251 18.0570 18.1977 18.3250 18.6190 18.8183 18.9420 19.0460 19.2695 19.4720 19.6403 19.7742 20.1235 20.3291 20.4445 20.8194 20.8584 21.1040 21.3631 21.4064 21.6817 21.7371 21.9813 22.4017 22.4352 22.5363 22.6398 22.8886 23.1877 23.3267 23.4445 23.5343 23.7446 23.8477 24.1506 24.4597 24.5228 24.8213 25.0438 25.4800 25.7392 25.8736 26.1475 26.3065 26.4022 26.5153 26.8158 26.9603 27.1394 27.1862 27.3836 27.5019 27.8969 27.9430 28.1967 28.3197 28.4609 28.7649 28.8994 29.0273 29.3255 29.4332 29.6739 29.8103 30.0144 30.1688 30.5408 30.5926 30.9515 31.1567 31.2813 31.4749 31.8529 32.0366 32.0391 32.1791 32.4180 32.5819 32.6607 32.8153 33.1010 33.4884 33.6317 33.9492 34.2160 34.2768 34.5318 34.5645 34.6781 35.3559 35.5143 35.5987 35.8169 36.2220 36.3128 36.5483 36.7971 36.9043 37.2323 37.3546 37.5570 37.6669 37.9229 38.1307 38.4058 38.6760 38.8578 38.9988 39.1018 39.4775 39.5259 39.8759 40.0388 40.0741 40.5241 40.7577 40.8585 41.1917 41.2362 41.3384 41.4439 41.6605 41.9586 42.1387 42.2597 42.4291 42.5641 42.6573 42.8664 42.8954 43.1363 43.2483 43.5089 43.7113 43.8484 43.8895 44.4490 44.5262 44.7458 44.7612 45.0012 45.1993 45.3837 45.4270 45.5838 45.6272 46.0281 46.1551 46.2695 46.4018 46.5660 46.8211 46.9798 47.0945 47.4100 47.5657 47.8480 48.0287 48.1492 48.2893 48.5063 48.6011 48.9868 49.1433 49.3860 49.8837 50.1140 50.3869 50.5992 50.7459 50.9197 51.2677 51.2996 51.6515 51.8213 51.9676 52.0610 52.1432 52.4020 52.5611 52.7553 52.9017 53.1484 53.6429 53.7455 54.1380 54.2743 54.3879 54.7391 54.9828 55.1468 55.2011 55.6270 55.8561 56.2654 56.4239 56.6034 56.7110 57.0002 57.3048 57.7167 57.8190 58.0223 58.2640 58.7647 58.8307 59.0691 59.3953 59.4202 59.5807 59.7586 59.8037 59.9498 60.0752 60.6841 60.8598 60.9308 61.0508 61.3417 61.4794 61.8296 62.0078 62.5283 62.8269 62.9343 63.1273 63.4623 63.6462 63.9318 64.0509 64.4192 64.7714 65.0334 65.1944 65.4869 65.6080 65.8561 65.9792 66.2495 66.4533 66.6140 67.0727 67.3978 67.5041 67.8284 68.4129 68.6342 68.9697 69.4506 69.6086 69.7311 70.0559 70.2127 70.5629 70.7572 71.0304 71.3988 71.7840 72.1498 72.3171 72.5813 72.8256 73.3277 73.5790 73.8274 74.2701 74.6852 74.8977 75.0895 75.9046 76.1014 76.3333 76.7500 77.1150 77.4197 77.4573 77.7818 78.0548 78.3413 78.7457 79.0481 79.2850 79.4269 79.6203 79.7962 80.0847 80.3935 80.5316 80.5646 80.8427 81.1503 81.3028 81.4320 81.6900 82.1288 82.2170 82.3273 82.6840 82.8855 83.1321 83.3474 83.4203 83.6467 83.9253 84.1862 84.3864 84.5224 84.7270 84.9974 85.1658 85.2744 85.5607 85.8632 86.0676 86.1228 86.2242 86.3326 86.5332 86.6601 87.0515 87.1208 87.3246 87.7517 88.0642 88.2510 88.5241 88.7185 88.7626 88.9115 89.0114 89.2220 89.5263 89.6112 89.6692 89.8854 89.9812 90.2063 90.4436 90.6122 91.1659 91.8228 91.9459 92.4613 92.9903 93.1196 93.1935 93.2853 93.4349 93.6482 94.0467 94.2370 94.4519 94.6918 95.2696 95.5686 95.7147 96.0469 96.4089 96.6742 96.7861 97.1903 97.3260 97.5021 97.6437 97.9217 98.0340 98.5046 98.7932 98.8710 99.0698 99.3840 99.7642 99.9320 100.2129 100.3434 100.5643 101.0267 101.0514 101.3049 101.8400 101.8776 102.1308 102.3239 102.4791 102.8814 103.1444 103.3591 103.7911 104.0064 104.3305 104.6554 104.9453 105.1291 105.2634 105.4032 105.9374 106.0297 106.7154 107.2223 107.4131 107.4871 107.7031 107.7986 107.9840 108.1422 108.4144 109.3535 109.4257 109.9105 110.0551 110.2512 110.5313 110.7433 110.9177 111.0705 111.2962 111.5074 111.8307 112.4496 112.5142 112.6547 112.7100 112.8935 112.9952 113.6555 113.8386 113.8872 114.1116 114.3371 114.3608 114.5307 114.6346 114.9217 115.3947 115.8888 116.2251 116.6213 116.8431 117.3465 117.4634 117.5441 118.0946 118.1174 118.5822 118.7199 119.0496 119.2708 119.7658 119.9135 120.0352 120.2668 120.4873 120.7660 120.8534 121.1615 121.3368 122.1146 122.2657 122.3521 122.7747 122.9590 123.8955 125.3918 125.4704 125.8927 126.0189 126.2780 126.9718 127.0270 128.0441 128.2969 128.5228 129.1356 129.2607 129.5730 130.1506 130.5656 131.4395 131.9122 132.3271 132.4757 132.7230 133.0239 133.0483 133.1877 133.2058 134.5789 134.6881 134.7683 134.9176 135.2029 135.9146 136.1753 137.1570 137.5551 137.9325 138.3746 138.4322 141.0038 141.2378 141.5235 142.0536 142.7266 143.0078 143.0516 143.1930 143.5415 144.0786 144.4291 144.5613 145.6851 146.5666 147.0576 147.1121 147.1699 147.4784 147.9561 148.1249 148.2164 148.4697 148.9079 149.6186 149.9542 150.1744 150.3519 150.7213 151.1201 151.3386 151.7919 151.9219 152.2119 153.0914 153.3688 153.7335 154.0527 154.3552 154.8091 155.0498 155.9019 156.3629 156.4722 157.1512 157.4082 157.7681 158.1233 158.4811 159.0515 159.8634 161.1351 162.8184 163.4602 165.0002 167.4561 168.3660 169.3461 169.9747 170.5236 175.0051 178.8099 180.2161 181.4219 183.2521 186.0487 186.4807 187.2165 187.6692 187.9994 188.7656 189.4192 189.6682 190.0003 190.7144 191.3702 191.8260 194.6365 194.9749 196.0318 197.3364 197.9639 201.5690 211.3626 219.2035 221.5150 222.2127 222.8334 223.3792 223.7374 223.9640 227.2920 227.8183 228.6081 229.2083 230.5667 247.3223 248.0924 248.5079 256.1050 258.8496 262.0152 294.8268 295.3088 297.3566 299.0944 312.1038 313.0680 429.1640 524.4213 529.9885 610.0771 622.2827 630.1015 631.7292 634.2398 634.7456 636.7178 640.2558 646.2067 646.2989 649.7910 712.9748 715.7554 1203.0763 1206.8556 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.053710 -0.067699 -0.141069 -0.362833 0.595269 -0.336307 -0.314808 -0.111372 -0.117140 -0.249331 0.219522 0.024274 0.050194 -0.194499 -0.219690 -0.108612 -0.120960 0.064411 0.125141 0.115638 0.078915 0.071370 0.063913 0.084338 0.093454 0.095170 0.078793 0.149315 0.079889 0.082235 0.087672 0.116335 0.122183 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0537 17.0677 16.1411 16.3628 14.4047 8.3363 8.3148 6.1114 6.1171 6.2493 5.7805 5.9757 5.9498 6.1945 6.2197 6.1086 6.1210 5.9356 0.8749 0.8844 0.9211 0.9286 0.9361 0.9157 0.9065 0.9048 0.9212 0.8507 0.9201 0.9178 0.9123 0.8837 0.8778 17.0000 17.0000 16.0000 16.0000 15.0000 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 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 -0.0537 -0.0677 -0.1411 -0.3628 0.5953 -0.3363 -0.3148 -0.1114 -0.1171 -0.2493 0.2195 0.0243 0.0502 -0.1945 -0.2197 -0.1086 -0.1210 0.0644 0.1251 0.1156 0.0789 0.0714 0.0639 0.0843 0.0935 0.0952 0.0788 0.1493 0.0799 0.0822 0.0877 0.1163 0.1222 1.2540 1.2346 2.3007 2.0762 5.4116 2.1026 2.1506 3.8418 3.8942 3.9199 3.8694 3.9095 3.9803 3.9886 3.9308 4.0269 4.0351 3.9485 1.0401 1.0097 1.0100 1.0243 1.0173 1.0069 1.0049 0.9960 1.0120 0.9984 1.0104 1.0193 1.0060 1.0198 1.0121 1.2540 1.2346 2.3007 2.0762 5.4116 2.1026 2.1506 3.8418 3.8942 3.9199 3.8694 3.9095 3.9803 3.9886 3.9308 4.0269 4.0351 3.9485 1.0401 1.0097 1.0100 1.0243 1.0173 1.0069 1.0049 0.9960 1.0120 0.9984 1.0104 1.0193 1.0060 1.0198 1.0121 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0712 1.0165 1.1427 0.9251 1.8390 1.0416 1.2322 0.8907 0.8593 0.9450 0.9816 0.9786 0.9376 0.9849 0.9973 0.9888 0.9927 0.9959 1.3649 1.4022 0.9821 0.9839 0.9780 1.3896 1.4414 0.9543 0.9863 0.9777 0.9906 1.3977 0.9569 1.4121 0.9695 0 12 1 17 2 4 2 7 3 4 4 5 4 6 5 10 6 11 7 8 7 18 7 19 8 9 8 20 8 21 9 22 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 15 13 16 13 27 14 28 14 29 14 30 15 17 15 31 16 17 16 32 -0.019088331 -2637.010929959586 25.42189 -24.94227 0.47962 -12.45633 12.08486 -0.37147 0.64966 -0.90392 -0.25426 0.65778 1.67194