Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 Cl Cl S P O O N 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 2 3 4 4 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.3794,.9039,-2.5354;4.6666,1.4901,.6376;-1.6783,-1.7147,1.9195;-1.6903,-1.0913,.1054;-.2933,-1.3049,-.7347;-2.6614,-1.8644,-.9077;-2.0185,.5023,-.0979;-2.738,1.33,.8682;-4.2457,1.143,.7657;-2.3193,2.7792,.6759;.8448,-.6509,-.3788;1.2889,.4141,-1.1557;1.5946,-1.0444,.7195;-2.6643,-3.2853,-.9738;2.4668,1.0748,-.8505;2.7717,-.389,1.0391;3.1989,.6682,.2526;-2.4118,1.0023,1.8568;-2.0227,.8438,-1.0504;-4.6123,1.4209,-.2246;-4.5205,.1039,.9488;-4.7661,1.7593,1.4998;-1.2399,2.8907,.7734;-2.7968,3.4152,1.421;-2.6138,3.1531,-.3078;1.2487,-1.8703,1.3251;-1.7598,-3.6595,-1.4557;-3.5277,-3.5727,-1.5689;-2.7497,-3.7252,.0211;2.8037,1.8973,-1.4648;3.3507,-.7009,1.8967; 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 995 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 767 ENuc 1842.5872786829 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 8.362e-06 Time for diagonalization 0.228 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.350 sec 17 17 16 15 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.3794,.9039,-2.5354;4.6666,1.4901,.6376;-1.6783,-1.7147,1.9195;-1.6903,-1.0913,.1054;-.2933,-1.3049,-.7347;-2.6614,-1.8644,-.9077;-2.0185,.5023,-.0979;-2.738,1.33,.8682;-4.2457,1.143,.7657;-2.3193,2.7792,.6759;.8448,-.6509,-.3788;1.2889,.4141,-1.1557;1.5946,-1.0444,.7195;-2.6643,-3.2853,-.9738;2.4668,1.0748,-.8505;2.7717,-.389,1.0391;3.1989,.6682,.2526;-2.4118,1.0023,1.8568;-2.0227,.8438,-1.0504;-4.6123,1.4209,-.2246;-4.5205,.1039,.9488;-4.7661,1.7593,1.4998;-1.2399,2.8907,.7734;-2.7968,3.4152,1.421;-2.6138,3.1531,-.3078;1.2487,-1.8703,1.3251;-1.7598,-3.6595,-1.4557;-3.5277,-3.5727,-1.5689;-2.7497,-3.7252,.0211;2.8037,1.8973,-1.4648;3.3507,-.7009,1.8967; 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 4 300.05726099999987 AuxInfo=1/0/N:9,10,14,16,13,15,8,17,12,11,2,1,7,6,5,4,3/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,16.4,17.1/rA:31nClClS1P4OONCCCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s7;s8;s8;s5;s1s11;s11;s6;s12;s13;s2s15s16;s8;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s15;s16;/rC:.3794,.9039,-2.5354;4.6666,1.4901,.6376;-1.6783,-1.7147,1.9195;-1.6903,-1.0913,.1054;-.2933,-1.3049,-.7347;-2.6614,-1.8644,-.9077;-2.0185,.5023,-.0979;-2.738,1.33,.8682;-4.2457,1.143,.7657;-2.3193,2.7792,.6759;.8448,-.6509,-.3788;1.2889,.4141,-1.1557;1.5946,-1.0444,.7195;-2.6643,-3.2853,-.9738;2.4668,1.0748,-.8505;2.7717,-.389,1.0391;3.1989,.6682,.2526;-2.4118,1.0023,1.8568;-2.0227,.8438,-1.0504;-4.6123,1.4209,-.2246;-4.5205,.1039,.9488;-4.7661,1.7593,1.4998;-1.2399,2.8907,.7734;-2.7968,3.4152,1.421;-2.6138,3.1531,-.3078;1.2487,-1.8703,1.3251;-1.7598,-3.6595,-1.4557;-3.5277,-3.5727,-1.5689;-2.7497,-3.7252,.0211;2.8037,1.8973,-1.4648;3.3507,-.7009,1.8967; -2254.84054253 1842.58727868 -4097.42782122 -6769.81521473 2672.38739351 -4504.33571130 2249.49516876 2.00237625 81.000109255898 81.000109255898 162.000218511797 -135.999072145372 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6483 -2765.4070 -2419.2148 -2103.1051 -524.7471 -524.4095 -392.9527 -282.1078 -281.9121 -281.8126 -281.2391 -280.9375 -280.5592 -280.4084 -280.3516 -279.5613 -279.4038 -260.9164 -260.6781 -217.8010 -199.7563 -199.5163 -199.5155 -199.5042 -199.2761 -199.2693 -184.3587 -162.1090 -161.9531 -161.9493 -134.1094 -134.0840 -134.0425 -33.1615 -31.9292 -28.5390 -28.2462 -27.3244 -26.0051 -24.6346 -23.9557 -23.5019 -22.9198 -22.3198 -22.0881 -20.5502 -20.1710 -19.5269 -18.8310 -18.0186 -17.2397 -16.9775 -16.5534 -15.9886 -15.8473 -15.5482 -15.4835 -15.1015 -15.0135 -14.9391 -14.3857 -14.0780 -13.8371 -13.5826 -13.4135 -13.2359 -13.0293 -12.8759 -12.3956 -12.2850 -12.0282 -11.7788 -11.5974 -11.5027 -11.3929 -11.3296 -10.2124 -9.7402 -9.2613 -9.0632 -9.0359 0.9988 1.1890 2.3350 2.7448 3.2759 3.5483 3.6778 3.7814 3.8927 4.0964 4.1333 4.4065 4.4720 4.6390 4.7312 4.8828 5.0948 5.1779 5.4272 5.5658 5.6872 5.8191 5.9581 6.0686 6.1682 6.2734 6.4201 6.6411 7.1282 7.1678 7.2645 7.4135 7.6901 7.8102 7.9332 8.0765 8.3653 8.4048 8.4963 8.7146 8.7567 8.9480 9.1136 9.3293 9.3827 9.4556 9.6516 9.8283 10.0570 10.3091 10.4532 10.6911 10.7821 10.8447 11.1718 11.2915 11.5359 11.5740 11.7892 11.8662 12.1794 12.2456 12.2883 12.3853 12.4235 12.5359 12.6250 12.6999 12.9471 13.0635 13.1206 13.4395 13.6124 13.7288 13.7963 13.8879 14.0650 14.1102 14.2820 14.3354 14.3774 14.5140 14.5635 14.6899 14.7231 14.7996 15.1090 15.1813 15.1982 15.4077 15.6111 15.8664 16.0596 16.3196 16.6009 16.6318 16.9229 17.0440 17.2006 17.2392 17.4437 17.7424 18.0094 18.0506 18.3995 18.6191 18.7584 19.0060 19.1106 19.2412 19.3748 19.7369 20.0366 20.2090 20.2791 20.5190 20.7415 21.1588 21.2659 21.4604 21.6433 21.8787 22.0108 22.1559 22.4481 22.4528 22.5861 22.8894 23.0678 23.5185 23.6000 24.0257 24.1686 24.2719 24.5261 24.6157 24.9412 25.2753 25.3725 25.5754 25.7778 26.0123 26.2105 26.4751 26.6019 26.7130 26.8410 27.1941 27.3362 27.7159 27.7826 28.0024 28.1778 28.3812 28.5027 28.6642 28.7844 28.9457 29.1280 29.3297 29.6413 29.7794 30.1305 30.2856 30.5975 30.7232 30.9407 31.1218 31.2497 31.4680 31.6564 31.9241 32.1234 32.3470 32.5801 32.7152 32.8657 33.3758 33.8116 34.0572 34.2253 34.5042 35.0126 35.1409 35.2833 35.5882 35.8111 36.0915 36.1524 36.4963 36.7393 36.8965 37.0431 37.2746 37.3676 37.5909 37.9404 38.0889 38.3200 38.5740 38.8105 38.8841 38.9828 39.4206 39.5949 39.9601 40.1604 40.3369 40.4624 40.6204 40.9139 41.2887 41.4041 41.4578 41.5811 41.7364 42.0790 42.1212 42.2084 42.5247 42.7110 42.9574 43.1295 43.1872 43.7049 43.8974 43.9940 44.1829 44.3230 44.5542 44.8466 44.9915 45.1078 45.3472 45.4165 45.7625 45.7854 46.2178 46.3262 46.3774 46.5793 47.0450 47.2493 47.3641 47.5604 47.7298 47.8715 48.3522 48.4080 48.5855 48.7010 48.9163 49.1943 49.5587 49.9210 50.2788 50.3858 50.7196 51.0509 51.3236 51.4037 51.7025 51.9205 52.1010 52.2291 52.3700 52.6408 52.8085 52.9948 53.6355 53.9518 54.2361 54.5321 54.5786 54.7571 54.8371 55.0200 55.3584 55.6342 55.9956 56.2733 56.5797 56.7823 57.1665 57.3866 57.6570 57.8739 57.9788 58.1182 58.4979 58.6454 59.1534 59.4109 59.5694 59.6970 59.8329 59.8790 60.2755 60.5368 60.8207 60.9139 61.1728 62.1500 62.1860 62.4466 62.7322 62.8048 63.1889 63.4943 63.5761 63.9297 64.0767 64.3773 64.6719 64.8327 64.8673 65.0171 65.2544 65.4235 65.8589 65.8798 66.4250 66.7995 66.9837 67.3569 67.9125 68.4576 68.7623 68.8706 69.4500 69.7389 70.3597 70.5871 70.6391 71.1562 71.5234 71.6984 71.8425 72.0505 72.5738 72.6602 73.2482 73.5455 73.8109 74.2897 74.6731 75.0753 75.3816 75.9987 76.0690 76.9027 77.2508 77.4099 77.7610 77.9854 78.2365 78.5806 78.7140 79.0118 79.0608 79.0806 79.3478 79.5128 79.5615 79.7687 80.2356 80.6658 81.0359 81.1480 81.2136 81.4429 81.8536 81.9097 82.0936 82.3530 82.4356 82.7070 83.2607 83.3334 83.4864 83.6166 83.7309 83.8285 83.9729 84.2906 84.5845 84.7411 84.9339 85.2682 85.3523 85.4910 86.0949 86.4666 86.5850 87.0221 87.4071 87.5680 87.7187 87.9805 88.0941 88.3171 88.4709 88.7525 88.9027 89.0341 89.2477 89.5139 89.6241 89.9987 90.1438 90.6666 90.8395 91.1865 91.3861 91.5563 91.8358 92.1551 92.5757 92.8759 93.0115 93.3377 93.4629 93.5330 93.7709 94.1009 94.3794 94.5233 94.8040 95.1311 95.4167 95.6327 95.9728 96.4604 96.5869 96.8076 96.8858 96.9039 97.2627 97.7088 97.9749 98.0781 98.5853 98.7017 98.9975 99.1815 99.5295 99.8855 100.0447 100.3069 100.6967 100.9057 101.3118 101.7436 102.1476 102.2784 102.4378 102.7243 102.7393 103.3688 103.8288 103.9605 104.2042 104.4999 104.5669 105.0021 105.1523 105.3517 105.7376 106.0139 106.0973 106.7180 107.0929 107.2551 107.4186 107.5963 107.7819 108.0057 108.3719 108.7030 109.4684 109.7361 109.9080 110.1569 110.5371 110.9119 111.0815 111.4269 111.7280 112.2773 112.4565 112.5368 112.6175 112.9893 113.2590 113.3432 113.7451 113.8861 113.9018 114.2274 114.3105 114.7181 114.9874 115.1628 115.4827 115.7544 116.2748 116.3400 116.4088 116.7278 116.9582 117.2017 117.4220 118.0811 118.1812 118.8244 119.0201 119.1724 119.4599 119.6112 119.7630 120.0419 120.2441 120.9413 120.9577 121.3561 121.4299 122.3731 122.5647 123.6833 123.8138 124.1432 124.7886 125.3219 125.5259 125.7822 125.9655 126.0885 126.7028 127.4653 128.2484 128.5237 128.7770 129.5705 130.2412 130.3539 131.1112 131.3842 131.6760 132.2015 132.4093 132.5630 132.8774 133.2278 133.4953 134.3269 134.6735 134.7981 135.1895 135.6195 136.2132 136.5831 137.0949 137.3330 137.4607 137.6731 139.0361 139.2835 140.7840 141.2412 141.5115 141.9022 142.0260 142.6195 142.6897 143.1119 143.9277 144.5596 144.9014 145.3349 145.5283 145.9994 146.0442 146.6035 146.9607 147.1086 147.2465 147.3711 147.5976 147.8805 148.1824 148.8294 148.9350 149.2002 150.2787 150.5202 150.8354 151.3292 152.0088 152.1465 152.8287 153.0048 153.3516 154.0014 154.1450 154.3608 154.7719 154.9884 155.6143 155.9145 156.6151 157.1146 157.3155 157.4913 158.6229 159.3140 160.0831 160.3698 162.0620 162.9290 163.4158 163.8358 167.0227 167.2007 169.0530 169.1196 169.6623 173.4411 174.5343 178.5231 179.6868 180.3259 182.3803 183.4232 183.6297 184.7868 186.9611 187.3465 187.9383 190.0640 190.4544 191.5251 192.1122 195.1061 197.1743 197.8493 199.7902 201.8716 216.0906 221.5235 222.4505 222.7912 223.3447 223.3760 223.8249 226.8240 227.2787 227.6123 228.9481 229.4941 230.3590 247.4601 248.1064 259.8536 294.8223 295.4744 297.2716 298.2699 312.0756 312.9790 446.6790 523.1958 609.6645 622.3157 630.1467 631.4967 633.0908 634.6371 642.5546 645.5874 648.0237 649.5234 712.8159 714.6685 896.8242 1201.5239 1206.9513 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.071138 -0.068465 -0.398346 0.650862 -0.346765 -0.320788 -0.248373 0.058098 -0.223370 -0.245751 0.251954 -0.020279 -0.136168 -0.123819 -0.100490 -0.125922 0.053505 0.069452 0.133846 0.073459 0.089807 0.079454 0.099364 0.083192 0.074076 0.134701 0.114825 0.116493 0.104673 0.116880 0.125036 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 17.0711 17.0685 16.3983 14.3491 8.3468 8.3208 7.2484 5.9419 6.2234 6.2458 5.7480 6.0203 6.1362 6.1238 6.1005 6.1259 5.9465 0.9305 0.8662 0.9265 0.9102 0.9205 0.9006 0.9168 0.9259 0.8653 0.8852 0.8835 0.8953 0.8831 0.8750 17.0000 17.0000 16.0000 15.0000 8.0000 8.0000 7.0000 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 -0.0711 -0.0685 -0.3983 0.6509 -0.3468 -0.3208 -0.2484 0.0581 -0.2234 -0.2458 0.2520 -0.0203 -0.1362 -0.1238 -0.1005 -0.1259 0.0535 0.0695 0.1338 0.0735 0.0898 0.0795 0.0994 0.0832 0.0741 0.1347 0.1148 0.1165 0.1047 0.1169 0.1250 1.2426 1.2334 2.0403 5.4886 2.1108 2.1126 3.1185 3.9282 3.9106 3.9252 3.8474 3.9907 4.0153 3.8646 4.0156 4.0304 3.9500 1.0310 1.0567 1.0098 1.0201 1.0112 1.0093 1.0088 1.0064 1.0204 0.9898 0.9902 1.0071 1.0202 1.0100 1.2426 1.2334 2.0403 5.4886 2.1108 2.1126 3.1185 3.9282 3.9106 3.9252 3.8474 3.9907 4.0153 3.8646 4.0156 4.0304 3.9500 1.0310 1.0567 1.0098 1.0201 1.0112 1.0093 1.0088 1.0064 1.0204 0.9898 0.9902 1.0071 1.0202 1.0100 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0648 1.0209 1.8867 1.0419 1.1875 1.2015 0.9370 0.9019 0.9012 0.9604 0.9803 0.9596 1.0023 0.9774 0.9824 0.9944 0.9973 0.9914 0.9819 1.3467 1.4141 1.3969 1.4486 0.9483 0.9816 0.9799 0.9706 1.3991 0.9579 1.4010 0.9699 0 11 1 16 2 3 3 4 3 5 3 6 4 10 5 13 6 7 6 18 7 8 7 9 7 17 8 19 8 20 8 21 9 22 9 23 9 24 10 11 10 12 11 14 12 15 12 25 13 26 13 27 13 28 14 16 14 29 15 16 15 30 -0.016459343 -2254.857001875975 -28.50420 28.00895 -0.49525 1.15414 -0.95901 0.19513 6.26910 -6.77293 -0.50383 0.73294 1.86298