Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 31 32 33 34 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 1 1 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.4415,1.2855,1.6263;-4.7594,-.9225,-.7255;-1.2902,-1.8599,-.4186;5.3763,-.0499,1.9736;3.0889,.9513,-1.7973;-1.3888,-3.2499,-.0397;-1.6531,-1.38,-1.7313;2.162,-.3966,-.2682;-2.1609,-.9956,.6796;1.01,-.567,-.9314;1.01,-1.7479,1.0042;4.2636,.4513,.1134;.3878,-1.3733,-.1167;2.1593,-1.1104,.9073;3.2245,.3655,-.6509;-2.6287,.2975,.389;3.2869,-1.0263,1.738;-1.9373,1.4447,.7801;-3.8466,.464,-.2724;4.2738,-.2216,1.2626;4.1729,1.7652,-2.3106;-2.4336,2.7116,.5275;-4.352,1.724,-.5438;-3.6391,2.8413,-.1416;4.1629,3.1531,-1.7226;-2.0066,-1.2461,1.6525;3.342,-1.5532,2.6783;5.1207,1.2551,-2.1391;3.9864,1.7917,-3.3818;-1.8843,3.587,.8447;-5.2975,1.8333,-1.0564;-4.033,3.8276,-.3456;4.3849,3.1553,-.6562;4.9316,3.7438,-2.2223;3.2058,3.6485,-1.8859; 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 1341 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 948 ENuc 2825.5141430874 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 7.776e-06 Time for diagonalization 0.373 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.203 sec Total time needed 0.580 sec 17 17 16 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.4415,1.2855,1.6263;-4.7594,-.9225,-.7255;-1.2902,-1.8599,-.4186;5.3763,-.0499,1.9736;3.0889,.9513,-1.7973;-1.3888,-3.2499,-.0397;-1.6531,-1.38,-1.7313;2.162,-.3966,-.2682;-2.1609,-.9956,.6796;1.01,-.567,-.9314;1.01,-1.7479,1.0042;4.2636,.4513,.1134;.3878,-1.3733,-.1167;2.1593,-1.1104,.9073;3.2245,.3655,-.6509;-2.6287,.2975,.389;3.2869,-1.0263,1.738;-1.9373,1.4447,.7801;-3.8466,.464,-.2724;4.2738,-.2216,1.2626;4.1729,1.7652,-2.3106;-2.4336,2.7116,.5275;-4.352,1.724,-.5438;-3.6391,2.8413,-.1416;4.1629,3.1531,-1.7226;-2.0066,-1.2461,1.6525;3.342,-1.5532,2.6783;5.1206,1.2551,-2.1391;3.9864,1.7917,-3.3818;-1.8843,3.587,.8447;-5.2975,1.8333,-1.0564;-4.033,3.8276,-.3456;4.3849,3.1553,-.6562;4.9316,3.7438,-2.2223;3.2058,3.6485,-1.8859; 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 "1-OCTANOL" 396.1402031999998 AuxInfo=1/0/N:25,21,24,22,23,17,18,19,20,14,16,13,15,1,2,4,12,11,10,9,8,6,7,5,3/E:(4,5)(7,8)(14,15)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2,22.1,23.1/rA:35nClClSFOO1O1NNN2N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s3;s3;;s3;s8;;;s3s10s11;s8s11;s5s8s12;s9;s14;s1s16;s2s16;s4s12s17;s5;s18;s19;s22s23;s21;s9;s17;s21;s21;s22;s23;s24;s25;s25;s25;/rC:-.4415,1.2855,1.6263;-4.7594,-.9225,-.7255;-1.2902,-1.8599,-.4186;5.3763,-.0499,1.9736;3.0889,.9513,-1.7973;-1.3888,-3.2499,-.0397;-1.6531,-1.38,-1.7313;2.162,-.3966,-.2682;-2.1609,-.9956,.6796;1.01,-.567,-.9314;1.01,-1.7479,1.0042;4.2636,.4513,.1134;.3878,-1.3733,-.1167;2.1593,-1.1104,.9073;3.2245,.3655,-.6509;-2.6287,.2975,.389;3.2869,-1.0263,1.738;-1.9373,1.4447,.7801;-3.8466,.464,-.2724;4.2738,-.2216,1.2626;4.1729,1.7652,-2.3106;-2.4336,2.7116,.5275;-4.352,1.724,-.5438;-3.6391,2.8413,-.1416;4.1629,3.1531,-1.7226;-2.0066,-1.2461,1.6525;3.342,-1.5532,2.6783;5.1207,1.2551,-2.1391;3.9864,1.7917,-3.3818;-1.8843,3.587,.8447;-5.2975,1.8333,-1.0564;-4.033,3.8276,-.3456;4.3849,3.1553,-.6562;4.9316,3.7438,-2.2223;3.2058,3.6485,-1.8859; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S F O N C H 2.3800 2.4900 1.7300 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1910 GEPOL Volume 2554.6857 GEPOL Surface-area 1299.7976 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2419.40556888 2825.51414309 -5244.91971197 -8946.74655831 3701.82684634 -0.03844503 -4832.38425151 2412.97868263 2.00266347 102.999987011451 102.999987011451 205.999974022901 -162.342968130876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6645 -2765.4723 -2426.6889 -675.4774 -525.4083 -523.8586 -523.8413 -396.0459 -394.1114 -393.9507 -393.2324 -393.0004 -284.5552 -283.7828 -282.7338 -282.4353 -282.0025 -281.9347 -281.7581 -281.4236 -280.4051 -280.3222 -280.3016 -280.2790 -279.4045 -260.9365 -260.7440 -224.3192 -199.7727 -199.5827 -199.5376 -199.5260 -199.3435 -199.3318 -168.6613 -168.6174 -168.5842 -37.5957 -34.7771 -34.3361 -33.5695 -31.2959 -30.4230 -29.7075 -28.9458 -27.8514 -27.4485 -27.2658 -25.9924 -25.4175 -24.3930 -24.0607 -23.3635 -22.9960 -21.9654 -21.7968 -20.7186 -20.2546 -19.9678 -19.7101 -19.4562 -18.6608 -18.2821 -18.0330 -17.8980 -17.5972 -17.1269 -16.7690 -16.5193 -16.4771 -16.3350 -15.8820 -15.6789 -15.6297 -15.4135 -15.2126 -14.8310 -14.4963 -14.4619 -14.1006 -13.5947 -13.4232 -13.1653 -13.1163 -13.0764 -12.9881 -12.8271 -12.6366 -12.4023 -12.1930 -12.0669 -11.9908 -11.8152 -11.6962 -11.5875 -11.5509 -11.4569 -11.3314 -11.1275 -10.6389 -9.5737 -9.2979 -9.1030 0.4156 0.9130 1.0174 1.0627 2.3068 2.3553 3.3012 3.4999 3.7039 4.0827 4.1141 4.3674 4.4579 4.5326 4.6084 4.7207 4.8494 5.1050 5.1894 5.2661 5.3728 5.5290 5.5605 5.5884 5.6716 5.9168 5.9957 6.2555 6.4515 6.6241 6.6976 6.9883 7.0703 7.3362 7.5050 7.5690 7.6174 7.8133 7.9018 8.1130 8.1852 8.2537 8.3604 8.6302 8.6533 8.8544 8.9173 9.0180 9.1026 9.2076 9.3156 9.4841 9.6649 9.7608 9.8088 10.0366 10.0862 10.2201 10.3380 10.4059 10.5641 10.7067 10.8752 10.8858 11.1030 11.2449 11.4530 11.4954 11.6844 11.7521 11.8327 11.9527 12.0373 12.1406 12.1955 12.3322 12.4519 12.5382 12.5712 12.7409 13.0719 13.1772 13.2678 13.3346 13.4076 13.5237 13.7275 13.7787 13.8323 13.9316 14.0359 14.0747 14.1639 14.3883 14.4643 14.5747 14.7498 14.8799 14.9871 15.1071 15.2327 15.3009 15.4045 15.4764 15.6745 15.7731 15.9102 16.1902 16.3400 16.4374 16.4773 16.6377 16.8782 17.0987 17.1901 17.3654 17.4189 17.5302 17.7214 17.8099 17.9023 18.0552 18.2467 18.4524 18.5218 18.8625 18.9163 19.1630 19.2774 19.4430 19.4679 19.6826 19.8552 20.0607 20.1110 20.2382 20.3813 20.6201 20.7188 20.7669 20.9367 21.0749 21.2306 21.3488 21.5932 21.6740 21.9602 22.0269 22.2504 22.3093 22.6242 22.7283 22.8583 23.1572 23.3979 23.4510 23.7087 23.7152 23.8136 24.0632 24.1455 24.2861 24.4110 24.5332 24.7314 24.9189 25.0586 25.3621 25.6129 25.6283 25.6906 25.8884 26.0462 26.1599 26.2120 26.4296 26.6865 26.8661 27.0803 27.2240 27.5910 27.7462 27.9091 27.9698 28.0632 28.3293 28.5845 28.6714 28.8666 29.0211 29.0914 29.3929 29.4790 29.8207 30.0042 30.1600 30.4941 30.5485 30.5892 30.7879 30.8993 31.5016 31.5654 31.8660 32.2336 32.3613 32.4726 32.6987 32.7464 32.8842 33.2310 33.4528 33.6751 34.0169 34.2806 34.4031 34.6838 34.9057 34.9912 35.2772 35.3840 35.5245 35.6773 35.8199 36.0443 36.3938 36.5430 36.6986 36.8297 37.0761 37.2801 37.4828 37.6683 37.8746 37.9608 38.1467 38.4361 38.4751 38.5198 38.9622 39.0477 39.3874 39.6090 39.7144 39.8784 40.1552 40.3100 40.4413 40.7185 40.8066 41.0532 41.1852 41.2062 41.3287 41.4632 41.5274 41.9520 42.0935 42.3239 42.5535 42.6419 42.6978 42.8019 43.1240 43.4394 43.5165 43.6658 43.8355 44.0543 44.3521 44.5053 44.5993 44.9004 45.0493 45.2282 45.3555 45.5395 45.6936 45.9464 46.0013 46.2281 46.3533 46.5135 46.7038 46.8444 47.1760 47.2585 47.4970 47.6198 47.9206 48.1737 48.4604 48.8702 49.0429 49.1583 49.3003 49.6165 49.9319 50.0269 50.2015 50.3877 50.4894 50.6758 50.9281 51.1034 51.2762 51.4024 51.6360 51.8199 52.0755 52.2524 52.4991 52.6190 52.8908 53.0780 53.3145 53.4804 53.7900 53.9463 54.3188 54.5290 54.5847 54.8573 54.9829 55.2677 55.3524 55.6663 55.8535 56.1444 56.3314 56.6101 56.9032 57.0284 57.1352 57.3882 57.5277 58.0048 58.0865 58.4042 58.5453 58.9165 59.2057 59.3495 59.6223 59.7648 59.9226 60.0758 60.3567 60.4399 60.6763 60.8523 61.1085 61.2367 61.3361 61.4966 61.8876 62.2545 62.5243 62.7402 62.9581 62.9799 63.0975 63.2282 63.4559 63.8726 63.9165 64.0450 64.3507 64.4994 64.6028 64.8822 65.0213 65.3095 65.4483 65.6975 65.8923 66.0425 66.2936 66.4161 66.5776 66.9112 67.0491 67.1746 67.4977 67.5893 67.8009 67.9667 68.1263 68.5787 68.6217 68.7573 68.9837 69.1543 69.2695 69.5088 69.6682 70.1305 70.3405 70.4361 70.9570 71.0290 71.4329 71.5699 72.1918 72.7400 72.9694 73.0443 73.3572 73.4986 73.8022 73.8968 74.1523 74.5686 75.3012 75.6038 76.0242 76.1341 76.2664 77.1384 77.2006 77.7765 78.0118 78.1378 78.5948 78.6345 78.8809 78.9019 79.1489 79.2301 79.4604 79.5938 80.0220 80.1770 80.5712 80.6269 80.6697 80.9049 81.1891 81.2784 81.5717 81.8046 81.8184 81.9634 82.0722 82.1304 82.2722 82.3899 82.5779 82.8365 82.9130 83.1481 83.2564 83.5451 83.6417 83.8419 84.0008 84.0796 84.2646 84.2843 84.6638 84.8581 85.1207 85.1807 85.3030 85.4445 85.6306 85.7544 86.1565 86.3419 86.6262 86.7004 86.8168 86.9460 87.0600 87.2889 87.7202 87.7983 87.9613 88.0626 88.3049 88.4641 88.5702 88.7587 88.9811 88.9863 89.1009 89.2170 89.4254 89.5141 89.7989 89.8464 89.9429 90.1959 90.3210 90.6212 90.7146 91.0560 91.1475 91.4985 91.5207 91.9718 92.1430 92.3387 92.5759 92.7500 93.0680 93.1300 93.4785 93.5094 93.5885 93.7893 94.0578 94.3185 94.3354 94.5135 94.8543 94.9042 94.9779 95.3146 95.7387 95.7717 96.0866 96.1726 96.4448 96.4583 96.7540 97.1190 97.1827 97.3976 97.6542 97.7913 97.8991 98.1966 98.4275 98.7328 99.0008 99.3139 99.4502 99.6940 99.9373 100.2258 100.4595 100.6988 100.9506 101.2208 101.3563 101.4587 101.7990 101.9530 102.2707 102.5183 102.8218 103.1671 103.7297 104.1223 104.7115 104.7747 104.8559 105.0935 105.2558 105.3934 105.5116 105.7809 105.8963 105.9451 106.1950 106.3169 106.6932 106.7829 107.0129 107.2771 107.7791 107.8846 108.1711 108.3489 108.4683 108.6858 108.8950 108.9919 109.1602 109.5108 109.7685 109.8962 110.4893 110.6285 110.9200 111.0572 111.5175 111.6214 111.8300 112.0759 112.4458 112.5481 112.7966 112.9614 113.3454 113.4697 113.6399 113.8875 114.2522 114.3101 114.6613 114.8935 115.3215 115.6438 115.8900 116.0275 116.2283 116.4561 116.6611 116.9901 117.1404 117.6937 117.8233 117.9749 118.2144 118.4048 118.6375 118.8309 119.4071 119.6166 119.8578 120.0436 120.0645 120.2090 120.3997 120.8306 121.3528 121.4834 122.0986 122.3134 123.1229 123.3473 124.1197 124.6312 125.3651 125.8634 126.0775 126.3956 126.5116 126.8348 127.1337 127.5789 127.8632 128.1924 128.6075 128.7960 128.9936 129.8294 130.0878 130.1768 130.6348 130.8152 131.0574 131.8899 132.0148 132.2337 132.7871 133.1917 133.4131 133.5946 133.8013 134.0517 134.2284 134.4466 134.5310 134.6870 135.0980 135.4239 135.5297 135.6536 135.8054 136.4635 137.3970 137.8499 138.0091 138.1302 138.5003 138.6160 139.0311 139.3202 140.2380 140.5468 141.1667 141.6054 141.8555 141.9901 142.0417 142.1867 142.2799 142.4174 142.6516 143.1942 143.3410 143.7875 143.9954 144.2854 144.3277 144.6356 144.8093 145.0153 145.1916 145.3144 145.5977 145.8249 146.0694 146.1613 146.2582 146.4407 147.1114 147.1721 147.4816 147.7990 147.9263 148.2043 148.3518 148.5443 148.6968 148.9639 149.1832 149.5630 150.4479 150.6636 151.2723 151.7235 151.8215 152.1437 152.7290 152.9233 153.0405 153.4577 153.7347 153.9418 154.2474 154.5310 154.7641 154.7930 155.4650 156.1660 156.4134 156.7864 156.9106 157.3887 157.4774 157.6792 158.2714 158.7764 159.7724 160.0503 160.7742 161.6943 161.9946 163.0030 163.5272 164.6021 165.0114 165.3199 168.0852 168.3283 168.5529 170.2958 172.3030 173.3541 174.3431 175.2862 176.2133 176.5734 177.3685 177.4125 178.4342 182.1767 184.7174 184.9591 185.5544 186.4435 187.2732 187.4772 188.9584 189.2101 189.3522 190.6706 190.8515 191.4299 192.0963 192.6456 195.5578 196.1676 196.8676 199.7879 202.0724 205.5889 206.2289 206.3438 212.5304 213.0550 216.4658 222.1444 223.3154 223.6518 223.9359 224.2903 224.7120 227.7882 227.9381 229.1915 229.5831 230.8966 234.3464 240.6236 246.3444 247.3097 260.2603 263.6230 276.3712 295.1858 296.2979 298.2889 299.6567 312.8734 313.1982 609.9751 618.7515 623.8377 626.7677 630.8523 631.1852 634.2630 634.5399 636.8935 638.6281 645.1282 646.4188 646.8323 650.3609 715.1147 718.4360 881.5078 886.7593 888.6463 894.5248 903.2799 1192.0908 1199.5547 1209.4753 1561.6992 -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 34 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.063740 -0.055202 0.862728 -0.177604 -0.263987 -0.490244 -0.483472 0.168170 -0.243437 -0.281466 -0.332247 -0.374482 0.068427 0.184844 0.459079 0.226090 -0.269851 -0.033571 -0.032920 0.364108 0.053322 -0.100313 -0.082109 -0.162829 -0.259159 0.201325 0.158076 0.100016 0.120524 0.147812 0.144007 0.163184 0.093116 0.099296 0.092507 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 Cl Cl S F O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H 17.0637 17.0552 15.1373 9.1776 8.2640 8.4902 8.4835 6.8318 7.2434 7.2815 7.3322 7.3745 5.9316 5.8152 5.5409 5.7739 6.2699 6.0336 6.0329 5.6359 5.9467 6.1003 6.0821 6.1628 6.2592 0.7987 0.8419 0.9000 0.8795 0.8522 0.8560 0.8368 0.9069 0.9007 0.9075 17.0000 17.0000 16.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0637 -0.0552 0.8627 -0.1776 -0.2640 -0.4902 -0.4835 0.1682 -0.2434 -0.2815 -0.3322 -0.3745 0.0684 0.1848 0.4591 0.2261 -0.2699 -0.0336 -0.0329 0.3641 0.0533 -0.1003 -0.0821 -0.1628 -0.2592 0.2013 0.1581 0.1000 0.1205 0.1478 0.1440 0.1632 0.0931 0.0993 0.0925 1.2696 1.2661 5.8547 1.1201 2.2088 2.0182 2.0093 3.3859 3.0338 2.8701 3.0896 3.0035 4.2049 4.0463 4.1645 3.5657 3.9007 4.0091 4.0567 4.2179 3.8122 3.9368 3.9324 3.9506 3.9306 1.0115 1.0067 1.0099 0.9920 1.0018 1.0051 0.9866 1.0101 1.0061 1.0044 1.2696 1.2661 5.8547 1.1201 2.2088 2.0182 2.0093 3.3859 3.0338 2.8701 3.0896 3.0035 4.2049 4.0463 4.1645 3.5657 3.9007 4.0091 4.0567 4.2179 3.8122 3.9368 3.9324 3.9506 3.9306 1.0115 1.0067 1.0099 0.9920 1.0018 1.0051 0.9866 1.0101 1.0061 1.0044 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0663 1.1059 1.8928 1.8547 1.0872 0.8938 1.1153 1.3065 0.8365 1.0012 1.1580 1.1568 0.8592 0.9451 1.6327 1.3858 1.5647 1.4859 1.3690 1.1575 1.3027 1.3021 1.5910 0.9631 1.3975 1.3970 0.9642 0.9904 0.9786 1.4108 0.9739 1.4096 0.9761 0.9774 0.9890 0.9803 0.9862 0 17 1 18 2 5 2 6 2 8 2 12 3 19 4 14 4 20 7 9 7 13 7 14 8 15 8 25 9 12 10 12 10 13 11 14 11 19 13 16 15 17 15 18 16 19 16 26 17 21 18 22 20 24 20 27 20 28 21 23 21 29 22 23 22 30 23 31 24 32 24 33 24 34 -0.019756450 -2419.425325333875 12.93788 -11.40878 1.52909 18.33609 -14.79740 3.53869 -9.16829 9.88536 0.71707 3.92105 9.96652