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:-1.5187,2.1225,1.4801;-4.7489,-1.7739,-.2904;1.9738,-1.0324,-1.1038;1.8308,.9033,1.6797;1.6205,.8227,-.2261;.1803,1.3465,-.819;2.4816,1.8221,-1.1205;1.8164,-2.1887,.3026;.3918,-2.4957,.7217;.3793,-3.4968,1.8679;-.9706,.6156,-.6934;3.768,2.3201,-.6955;-1.8475,.8623,.3579;-1.2958,-.3361,-1.6472;4.8648,1.2948,-.8436;-3.0163,.1287,.4836;-2.4612,-1.0745,-1.5359;-3.3011,-.8461,-.4583;2.406,-1.7915,1.1296;2.3197,-3.0898,-.0541;-.1105,-1.5775,1.0333;-.1669,-2.8894,-.1293;.8658,-4.4322,1.5867;.8987,-3.1025,2.7428;-.6415,-3.7327,2.1683;3.9504,3.1831,-1.3325;3.6965,2.6731,.3351;-.635,-.4972,-2.4872;5.8187,1.7703,-.6145;4.7402,.4582,-.1559;4.9187,.9072,-1.8609;-3.6928,.3221,1.3047;-2.7008,-1.819,-2.282; 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 2170.2376043606 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 7.819e-06 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.413 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:-1.5187,2.1225,1.4801;-4.7488,-1.7739,-.2904;1.9738,-1.0324,-1.1038;1.8308,.9033,1.6797;1.6205,.8227,-.2261;.1803,1.3465,-.819;2.4816,1.8221,-1.1205;1.8164,-2.1887,.3026;.3918,-2.4957,.7217;.3793,-3.4968,1.8679;-.9706,.6156,-.6934;3.768,2.3201,-.6955;-1.8475,.8623,.3579;-1.2958,-.3361,-1.6472;4.8648,1.2948,-.8436;-3.0163,.1287,.4836;-2.4612,-1.0745,-1.5359;-3.3011,-.8461,-.4583;2.406,-1.7915,1.1296;2.3197,-3.0898,-.0541;-.1105,-1.5775,1.0333;-.1669,-2.8894,-.1293;.8658,-4.4322,1.5867;.8987,-3.1025,2.7428;-.6415,-3.7327,2.1683;3.9504,3.1831,-1.3325;3.6965,2.6731,.3351;-.635,-.4972,-2.4872;5.8187,1.7703,-.6145;4.7402,.4582,-.1559;4.9187,.9072,-1.8609;-3.6928,.3221,1.3047;-2.7008,-1.819,-2.282; 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 cpcm smd true smdsolvent "WATER" 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:-1.5187,2.1225,1.4801;-4.7489,-1.7739,-.2904;1.9738,-1.0324,-1.1038;1.8308,.9033,1.6797;1.6205,.8227,-.2261;.1803,1.3465,-.819;2.4816,1.8221,-1.1205;1.8164,-2.1887,.3026;.3918,-2.4957,.7217;.3793,-3.4968,1.8679;-.9706,.6156,-.6934;3.768,2.3201,-.6955;-1.8475,.8623,.3579;-1.2958,-.3361,-1.6472;4.8648,1.2948,-.8436;-3.0163,.1287,.4836;-2.4612,-1.0745,-1.5359;-3.3011,-.8461,-.4583;2.406,-1.7915,1.1296;2.3197,-3.0898,-.0541;-.1105,-1.5775,1.0333;-.1669,-2.8894,-.1293;.8658,-4.4322,1.5867;.8987,-3.1025,2.7428;-.6415,-3.7327,2.1683;3.9504,3.1831,-1.3325;3.6965,2.6731,.3351;-.635,-.4972,-2.4872;5.8187,1.7703,-.6145;4.7402,.4582,-.1559;4.9187,.9072,-1.8609;-3.6928,.3221,1.3047;-2.7008,-1.819,-2.282; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1849 GEPOL Volume 2517.8771 GEPOL Surface-area 1263.9736 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2636.99380531 2170.23760436 -4807.23140967 -7952.72734534 3145.49593566 -0.01709629 -5268.01553352 2631.02172820 2.00226987 88.999991420470 88.999991420470 177.999982840941 -154.155702616560 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 -2765.4490 -2765.4199 -2420.7629 -2419.5262 -2103.3136 -524.9092 -524.5074 -282.0600 -281.8356 -281.7492 -281.2030 -280.4978 -280.4148 -280.2583 -280.2417 -279.4811 -279.2470 -279.1037 -260.7200 -260.6926 -219.3090 -218.1125 -199.5605 -199.5276 -199.3182 -199.3071 -199.2925 -199.2844 -184.5792 -163.6200 -163.5242 -163.3990 -162.4182 -162.2711 -162.2562 -134.3242 -134.3014 -134.2595 -33.1695 -31.9486 -28.1847 -27.2458 -25.9607 -25.5441 -24.4678 -23.8207 -23.6500 -23.2446 -22.7535 -21.2344 -20.5006 -20.3373 -19.7574 -19.0614 -18.5573 -17.2320 -16.9036 -16.6587 -16.2932 -15.8669 -15.6100 -15.4009 -15.0597 -14.7969 -14.5993 -14.3934 -14.0282 -13.9372 -13.6876 -13.5444 -13.4502 -13.0783 -12.8799 -12.7652 -12.6349 -12.0744 -11.8459 -11.6749 -11.6022 -11.5724 -11.5084 -11.3284 -11.2915 -10.9123 -9.8944 -9.5602 -9.4086 -9.2297 -8.8810 1.0918 1.1623 1.7099 2.4277 2.5611 2.9015 3.2463 3.6509 3.7869 3.8056 4.1590 4.4007 4.5266 4.6228 4.7191 4.8959 4.9019 5.2143 5.3676 5.5709 5.6710 5.7146 5.8202 5.9679 6.1036 6.2578 6.2627 6.3711 6.6173 6.7951 7.1924 7.2876 7.3576 7.4341 7.6833 7.9436 8.0246 8.1466 8.2184 8.3949 8.4267 8.5965 8.7344 8.7727 8.8027 9.0275 9.0880 9.2990 9.4030 9.6161 9.7639 10.0522 10.1982 10.3624 10.4653 10.6525 10.7894 10.9262 11.0110 11.1950 11.3216 11.4751 11.5467 11.7247 11.7837 11.9810 12.1213 12.1824 12.2349 12.5398 12.7055 12.8116 13.0712 13.1491 13.2734 13.4123 13.4211 13.6058 13.7554 13.8053 13.8191 13.9688 14.1315 14.2867 14.4176 14.5112 14.5478 14.6373 14.7037 14.7666 14.9133 15.0139 15.0820 15.2026 15.2903 15.4930 15.7375 15.9173 16.0204 16.2251 16.4179 16.6152 16.6394 16.9920 17.0480 17.0538 17.3687 17.5330 17.6302 17.8433 17.9796 18.2376 18.3754 18.4369 18.6305 19.0101 19.0577 19.3094 19.5580 19.7305 19.7642 20.0491 20.1804 20.2721 20.4846 20.5810 20.8619 20.9795 21.1565 21.3675 21.6585 21.7999 21.8527 22.2309 22.4874 22.6103 22.7250 22.7700 22.9853 23.2019 23.3728 23.6113 23.9020 24.1139 24.2108 24.3495 24.8225 25.0015 25.1329 25.3422 25.6014 25.6777 25.8618 26.0530 26.1711 26.3726 26.7696 26.9622 27.0644 27.2796 27.6298 27.6919 27.8907 28.2130 28.2481 28.5139 28.7617 28.8368 28.9600 29.0311 29.3852 29.5790 29.7654 30.1486 30.2857 30.3650 30.5532 30.8514 30.9091 31.0594 31.4550 31.5897 31.7969 32.1893 32.4192 32.5127 32.6344 32.8881 33.0702 33.2342 33.5007 33.8680 34.0465 34.1739 34.3952 34.7997 34.9257 35.2081 35.3570 35.5238 35.6825 35.8454 35.9504 35.9814 36.4603 36.5761 36.7873 37.2388 37.4246 37.4622 37.8390 37.9864 38.1067 38.2879 38.4920 38.6639 38.7815 39.1663 39.3560 39.5129 39.6694 39.8470 40.0565 40.1732 40.7081 40.7757 40.9984 41.1820 41.2949 41.3380 41.6574 41.7869 41.9528 42.2929 42.4400 42.5691 42.7817 42.9533 42.9927 43.2783 43.2892 43.6586 43.7054 43.8122 43.9887 44.1772 44.4550 44.5835 44.8705 45.0114 45.0198 45.2829 45.3844 45.5443 45.7555 45.8434 46.0659 46.2342 46.3674 46.7517 46.8887 46.9743 47.1868 47.2130 47.4186 47.5276 47.8481 47.9047 48.1416 48.3106 48.5084 48.7309 48.8952 48.9744 49.1111 49.5711 49.7027 50.1320 50.4350 50.6843 50.7495 50.9701 51.1347 51.4275 51.5397 51.8267 51.8548 51.9881 52.4138 52.4560 52.6153 52.7921 53.0785 53.4189 53.7090 53.7434 54.1058 54.3180 54.7033 54.8402 55.1772 55.3735 55.9165 56.2328 56.3489 56.5398 56.7855 56.8469 57.1496 57.2303 57.4579 57.6635 57.9462 58.0098 58.3440 58.8457 58.9572 59.0795 59.2539 59.3386 59.4144 59.7140 59.7850 60.0098 60.1765 60.3210 60.3962 60.4954 60.8938 61.3302 61.6497 62.0152 62.1970 62.6806 62.8186 62.9736 63.1835 63.5558 63.5896 63.8652 64.1034 64.4147 64.6235 64.7969 65.0925 65.4293 65.6688 65.8303 66.1109 66.1441 66.4257 66.8277 67.1069 67.4031 67.6569 68.0712 68.4076 68.6696 68.9971 69.1452 69.2453 69.9145 70.2252 70.5849 71.0986 71.5251 71.6384 71.7723 72.2421 72.3179 73.1963 73.6139 73.9823 74.1222 74.2895 74.5820 74.8167 75.1043 75.4192 75.5348 75.8665 76.1049 76.4554 76.6423 77.0947 77.3851 77.9180 78.2898 78.6443 78.9317 79.1265 79.2882 79.5246 79.5763 79.8247 79.9067 80.3155 80.5982 80.9163 80.9722 81.1213 81.1706 81.4091 81.5318 81.6056 81.9037 82.4405 82.8687 82.9191 83.2999 83.3598 83.5027 83.6362 83.9153 84.0276 84.1407 84.2986 84.7371 84.8921 85.0878 85.2830 85.5034 85.6620 86.2176 86.3498 86.4578 86.7755 86.9665 87.0081 87.3597 87.4864 87.5744 88.0526 88.1990 88.3015 88.6021 88.6580 88.8189 89.0026 89.2047 89.4443 89.5441 89.9021 89.9934 90.1285 90.3867 90.6143 90.7208 90.9317 91.2419 91.3169 91.7269 92.0756 92.1198 92.5081 93.1995 93.2646 93.5609 93.6675 93.6813 94.2832 94.4632 94.5600 94.8326 95.4515 95.5499 96.1776 96.4348 96.8009 97.1108 97.2824 97.3448 97.6355 97.8412 98.0065 98.2357 98.4825 98.7827 98.9037 99.0511 99.2141 99.3769 99.7825 100.1904 100.2536 100.4171 100.6305 100.8043 101.5994 102.0290 102.3088 102.4471 102.6227 102.7283 102.8046 103.1396 103.8109 104.0996 104.4053 104.6970 105.0091 105.1944 105.6667 105.8384 106.0890 106.3611 106.5392 106.5836 106.9446 107.4550 107.7306 107.7920 107.8902 108.3043 108.6914 108.8319 109.3429 109.4161 109.5612 109.8651 109.9844 110.2665 110.7221 110.9601 111.0856 111.2129 111.7884 111.8563 112.2486 112.4101 112.8203 112.9063 112.9755 113.4150 113.4707 113.8290 114.1544 114.2848 114.5766 114.6750 114.7041 115.0996 115.1443 115.2084 115.7869 116.1037 116.5258 117.0332 117.2250 117.4165 117.4900 117.7004 118.1415 118.5500 118.6641 119.3064 119.3712 119.7356 119.8224 119.9137 120.1795 120.3505 120.4975 120.9536 121.1716 121.2880 121.8734 122.2846 122.5364 122.8694 122.9608 123.8410 124.0271 125.5733 126.1137 126.3723 126.8585 126.9690 127.2882 128.1887 128.3547 128.4976 128.9470 129.5297 129.7177 130.1875 130.6149 131.5359 131.6470 132.1822 132.4951 132.7963 133.2565 133.4109 133.7229 133.8401 134.2004 134.6300 134.8859 135.0003 135.1920 135.3542 135.9840 136.8442 137.3828 137.6942 138.2910 138.4722 139.2107 141.2340 141.5677 141.8725 142.5597 142.5948 142.8713 143.1227 143.5620 143.7424 144.4728 145.0348 145.1318 145.9872 146.5754 147.1956 147.4306 147.6068 147.8966 148.2994 148.3983 148.4184 148.8462 149.5169 149.7422 149.8493 150.0458 150.7293 150.7837 151.3158 152.0823 152.2897 152.9118 153.2151 153.3420 153.4781 154.1929 154.5285 154.7485 154.8625 155.7369 155.8318 156.4000 156.7870 156.9235 157.2910 158.1649 158.2918 159.4742 159.5648 160.1145 161.9709 162.7623 163.4553 164.7171 167.2996 167.9847 168.5863 169.5880 171.3171 174.8034 179.4464 180.4982 182.1996 183.1861 184.0396 185.9772 187.0709 187.4542 188.6098 189.1255 189.5721 189.7757 190.2119 190.5834 191.5286 191.7825 194.8804 195.1583 195.5631 196.6492 199.2496 200.8077 210.1527 219.8302 221.5174 222.0793 222.7983 223.4508 223.5460 224.1578 227.2575 227.6729 228.7241 229.0716 230.3745 247.3049 248.3973 249.2297 255.7387 258.7039 261.4962 294.8309 295.4535 297.3013 298.3267 312.1211 313.0917 428.1488 522.4832 531.0545 613.0743 622.3495 630.4988 631.8215 634.1597 634.7090 636.0586 641.2770 646.2603 646.6168 649.8349 712.7253 715.5415 1203.3037 1206.8648 -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 -0.059375 -0.083325 -0.161246 -0.412731 0.623791 -0.351843 -0.357383 -0.075006 -0.091926 -0.259873 0.210884 0.038167 0.014159 -0.155894 -0.245984 -0.103810 -0.148901 0.076479 0.112095 0.133983 0.046315 0.073517 0.088353 0.083979 0.093119 0.111732 0.096115 0.155493 0.103048 0.078554 0.090932 0.127586 0.148997 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 17.0594 17.0833 16.1612 16.4127 14.3762 8.3518 8.3574 6.0750 6.0919 6.2599 5.7891 5.9618 5.9858 6.1559 6.2460 6.1038 6.1489 5.9235 0.8879 0.8660 0.9537 0.9265 0.9116 0.9160 0.9069 0.8883 0.9039 0.8445 0.8970 0.9214 0.9091 0.8724 0.8510 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 -0.0594 -0.0833 -0.1612 -0.4127 0.6238 -0.3518 -0.3574 -0.0750 -0.0919 -0.2599 0.2109 0.0382 0.0142 -0.1559 -0.2460 -0.1038 -0.1489 0.0765 0.1121 0.1340 0.0463 0.0735 0.0884 0.0840 0.0931 0.1117 0.0961 0.1555 0.1030 0.0786 0.0909 0.1276 0.1490 1.2477 1.2174 2.3130 2.0419 5.3944 2.1069 2.1075 3.8350 3.9012 3.9528 3.7915 3.8489 3.9533 3.9552 3.8934 4.0250 3.9750 3.8619 1.0299 1.0026 1.0174 1.0122 1.0012 1.0022 1.0040 0.9914 1.0128 1.0014 1.0103 1.0132 1.0053 1.0182 1.0014 1.2477 1.2174 2.3130 2.0419 5.3944 2.1069 2.1075 3.8350 3.9012 3.9528 3.7915 3.8489 3.9533 3.9552 3.8934 4.0250 3.9750 3.8619 1.0299 1.0026 1.0174 1.0122 1.0012 1.0022 1.0040 0.9914 1.0128 1.0014 1.0103 1.0132 1.0053 1.0182 1.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0810 1.0171 1.1489 0.9374 1.8323 1.0836 1.1918 0.8883 0.8638 0.9493 0.9889 0.9669 0.9455 0.9924 0.9918 0.9974 0.9914 0.9950 1.3373 1.3690 0.9530 0.9765 1.0000 1.3968 1.4237 0.9869 0.9823 0.9838 0.9866 1.3910 0.9630 1.3731 0.9820 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 -0.019433866 -2637.013239179469 27.39390 -26.46569 0.92821 -14.17126 12.97593 -1.19533 -0.09001 -0.78531 -0.87532 1.74830 4.44383