Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 35 36 37 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 2 3 4 4 4 5 5 5 5 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 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.5598,1.8593,-.5869;-.9117,-2.7864,.3087;-.0724,-1.5128,1.8242;-2.1639,-1.9854,1.8562;1.4128,2.009,.2529;2.9733,-1.0646,-.9693;.763,-.6583,-.746;3.9725,-2.983,-1.3987;1.9238,-.1715,-.7075;2.3581,1.2545,-.4251;1.4329,1.8355,1.6612;-.4425,.0099,-.662;.5685,2.8929,2.312;-1.4384,-.4952,.1846;-.7674,1.068,-1.5114;-2.7009,.0818,.2148;4.3122,-.7804,-1.1546;-.9095,2.784,1.973;2.8375,-2.4162,-1.1336;-1.1453,-1.69,1.0409;-2.0278,1.6313,-1.4994;-2.9853,1.1425,-.6244;4.9015,-1.9725,-1.4187;2.5669,1.7408,-1.3844;3.3064,1.2312,.1258;2.4638,1.922,2.0288;1.077,.8348,1.9362;.7057,2.7964,3.3922;.9489,3.8827,2.0441;-.0307,1.4418,-2.2097;-3.4673,-.2926,.8784;4.7243,.212,-1.1052;-1.0917,2.8961,.9047;-1.3154,1.8187,2.2798;-1.4834,3.5572,2.4857;1.8839,-2.9072,-1.0309;-2.2565,2.4506,-2.1675;5.9434,-2.1592,-1.6255; 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 Number of auxiliary basis functions 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2204.8139282410 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.115e-06 Time for diagonalization 0.481 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.740 sec Total time needed 1.225 sec 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.5598,1.8593,-.5869;-.9117,-2.7864,.3087;-.0724,-1.5128,1.8242;-2.1639,-1.9854,1.8562;1.4128,2.009,.2529;2.9733,-1.0646,-.9693;.763,-.6583,-.746;3.9725,-2.983,-1.3987;1.9238,-.1715,-.7075;2.3581,1.2545,-.4251;1.4329,1.8355,1.6612;-.4425,.0099,-.662;.5685,2.8929,2.312;-1.4384,-.4952,.1846;-.7674,1.068,-1.5114;-2.7009,.0818,.2148;4.3122,-.7804,-1.1546;-.9095,2.784,1.973;2.8375,-2.4162,-1.1336;-1.1453,-1.69,1.0409;-2.0278,1.6313,-1.4994;-2.9853,1.1425,-.6244;4.9015,-1.9725,-1.4187;2.5669,1.7408,-1.3844;3.3064,1.2312,.1258;2.4638,1.922,2.0288;1.077,.8348,1.9362;.7057,2.7964,3.3922;.9489,3.8827,2.0441;-.0307,1.4418,-2.2097;-3.4673,-.2926,.8784;4.7243,.212,-1.1052;-1.0917,2.8961,.9047;-1.3154,1.8187,2.2798;-1.4834,3.5572,2.4857;1.8839,-2.9072,-1.0309;-2.2565,2.4506,-2.1675;5.9434,-2.1592,-1.6255; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.5598,1.8593,-.5869;-.9117,-2.7864,.3087;-.0724,-1.5128,1.8242;-2.1639,-1.9854,1.8562;1.4128,2.009,.2529;2.9733,-1.0646,-.9693;.763,-.6583,-.746;3.9725,-2.983,-1.3987;1.9238,-.1715,-.7075;2.3581,1.2545,-.4251;1.4329,1.8355,1.6612;-.4425,.0099,-.662;.5685,2.8929,2.312;-1.4384,-.4952,.1846;-.7674,1.068,-1.5114;-2.7009,.0818,.2148;4.3122,-.7804,-1.1546;-.9095,2.784,1.973;2.8375,-2.4162,-1.1336;-1.1453,-1.69,1.0409;-2.0278,1.6313,-1.4994;-2.9853,1.1425,-.6244;4.9015,-1.9725,-1.4187;2.5669,1.7408,-1.3844;3.3064,1.2312,.1258;2.4638,1.922,2.0288;1.077,.8348,1.9362;.7057,2.7964,3.3922;.9489,3.8827,2.0441;-.0307,1.4418,-2.2097;-3.4673,-.2926,.8784;4.7243,.212,-1.1052;-1.0917,2.8961,.9047;-1.3154,1.8187,2.2798;-1.4834,3.5572,2.4857;1.8839,-2.9072,-1.0309;-2.2565,2.4506,-2.1675;5.9434,-2.1592,-1.6255; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 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! ( 0.5s) GEPOL surface points 1232 GEPOL Volume 2417.9455 GEPOL Surface-area 1158.8878 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1579.97537911 2204.81392824 -3784.78930735 -6551.75211392 2766.96280656 -0.02551378 -3154.89759624 1574.92221713 2.00320852 89.000100145142 89.000100145142 178.000200290285 -123.753406048677 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3818 -675.4492 -675.3858 -675.3316 -523.8553 -394.5165 -392.7572 -392.3003 -286.6533 -282.7746 -281.5440 -281.5057 -281.4292 -281.2770 -280.7902 -280.6092 -280.5844 -280.3895 -280.2467 -280.1501 -280.0932 -279.3801 -279.0185 -260.6805 -199.5154 -199.2846 -199.2783 -39.2535 -36.7254 -36.6544 -32.0891 -31.6795 -29.6156 -28.0083 -27.4751 -26.2641 -24.7822 -24.7211 -24.0726 -23.6006 -23.0022 -22.4305 -21.5978 -20.7853 -20.5505 -20.0224 -19.4307 -19.2307 -19.0949 -18.8970 -18.6723 -18.2877 -17.6637 -16.9890 -16.5614 -16.4428 -16.2127 -15.8797 -15.8387 -15.6960 -15.4631 -15.1649 -15.0694 -14.9286 -14.7860 -14.5408 -14.5038 -14.1846 -14.1123 -14.0318 -13.9929 -13.9472 -13.6425 -13.1945 -13.1657 -12.6989 -12.3665 -12.1201 -11.8471 -11.5628 -11.3718 -11.3120 -10.9495 -10.5644 -10.4078 -10.0333 -9.8624 -9.0878 -8.4206 0.3179 1.0902 1.7243 2.9777 3.2275 3.4823 3.5487 3.7149 4.0607 4.3111 4.4532 4.6452 4.7154 4.9017 4.9472 5.0961 5.2634 5.3623 5.4522 5.6318 5.7062 5.8368 5.9525 6.1904 6.3493 6.4851 6.5558 6.7041 6.9144 7.0595 7.1717 7.2444 7.4242 7.6215 7.8209 7.8882 8.0011 8.1518 8.3307 8.4319 8.4925 8.5796 8.6539 8.8693 8.9812 9.1192 9.1687 9.2544 9.3245 9.6047 9.6725 9.8265 10.0007 10.2657 10.3168 10.5236 10.7072 10.7471 10.9472 11.0704 11.2280 11.4516 11.4797 11.5996 11.6949 11.8336 11.9182 12.0188 12.1691 12.3097 12.4592 12.6308 12.7265 12.8661 12.9192 12.9668 13.2140 13.3226 13.3728 13.5172 13.6792 13.9432 13.9938 14.0833 14.1824 14.2462 14.3884 14.5297 14.5870 14.6815 14.8382 15.0220 15.0928 15.1242 15.2173 15.3472 15.4478 15.5710 15.7038 15.7807 15.8372 16.0848 16.2112 16.2997 16.5490 16.6738 16.6906 16.8469 16.9833 17.2225 17.3897 17.5633 17.6483 17.9210 17.9689 18.0529 18.2416 18.5098 18.5568 18.7172 18.8289 19.1246 19.2996 19.3763 19.6944 19.9453 20.1555 20.2831 20.6088 20.7187 20.8005 21.0138 21.1210 21.3017 21.4315 21.6840 21.7888 21.9968 22.0529 22.1416 22.1981 22.3641 22.5050 22.7443 22.7483 22.9728 23.2382 23.3032 23.4061 23.5194 23.6422 23.7494 24.0323 24.1563 24.3952 24.5930 24.8223 24.9381 25.2979 25.5589 25.6246 25.7804 25.8339 26.2106 26.4744 26.6774 26.9734 27.1241 27.2320 27.5075 27.5950 27.8263 28.0149 28.0641 28.2267 28.4675 28.7192 28.8721 28.9206 28.9951 29.2221 29.2968 29.5035 29.5878 29.7464 29.9545 30.2402 30.3742 30.5102 30.8641 31.1573 31.1949 31.4357 31.5793 31.7117 31.9099 31.9575 32.1848 32.3368 32.4240 32.5986 32.8148 32.9792 33.0544 33.1598 33.3622 33.4932 33.6728 33.9169 34.1433 34.2699 34.5198 34.7682 35.0270 35.3720 35.4491 35.5557 35.8545 35.9777 36.0887 36.0953 36.2330 36.4826 36.9495 37.0171 37.2996 37.3766 37.8711 37.9961 38.0197 38.2253 38.3939 38.5822 38.7586 39.0252 39.5274 39.5405 39.6571 39.8128 40.0057 40.2616 40.4959 40.6974 40.7240 40.8472 40.9587 41.0795 41.4669 41.6776 42.0594 42.3956 42.5680 42.6732 42.8802 43.0161 43.2131 43.2198 43.4927 43.6189 43.7645 43.8246 44.0010 44.2427 44.3340 44.4176 44.4969 44.6433 44.9017 45.1388 45.1669 45.2848 45.5228 45.8742 46.1458 46.3377 46.4771 46.7327 46.8138 47.2022 47.3476 47.4479 47.8379 47.9266 48.0194 48.2859 48.6503 48.7481 48.8981 49.1107 49.3703 49.4737 49.6867 49.9481 50.1405 50.3552 50.4994 50.5779 50.7229 50.9277 51.2689 51.5142 51.7727 51.9906 52.1117 52.4538 52.9861 53.1954 53.6829 53.9506 54.0138 54.1402 54.4988 54.6550 54.9145 55.2308 55.5041 55.7030 55.8827 56.1270 56.5755 56.6496 56.8961 57.0486 57.5547 57.6798 58.0525 58.2168 58.3159 58.8914 59.0083 59.2987 59.3937 59.5565 59.8525 59.8976 60.1162 60.4897 60.6250 60.8129 61.1363 61.3039 61.9516 62.1378 62.1586 62.4908 62.8015 63.0833 63.3414 63.5612 63.7999 63.9935 64.0597 64.4246 64.5887 64.7060 64.8742 65.0838 65.5831 65.7425 65.7971 65.9710 66.2729 66.5701 66.8999 66.9654 67.3253 67.5671 67.7919 67.9493 68.1643 68.3851 68.5512 69.5156 69.7224 70.0553 70.3688 70.7816 71.1777 71.4033 71.6553 71.8223 72.1263 72.4877 72.6751 72.9160 73.1192 73.4910 73.6995 73.8919 74.0403 74.1341 74.4857 74.6378 74.8692 75.2565 75.3365 75.5701 75.7720 75.9157 76.3549 76.7087 76.8779 77.3940 77.4787 77.9760 78.2234 78.5610 78.7927 78.9660 79.1809 79.2548 79.3798 79.8720 79.9809 80.0816 80.3128 80.6496 80.9863 81.1088 81.1160 81.3459 81.4190 81.6195 81.7554 81.9285 82.0481 82.2521 82.4243 82.6115 82.8165 82.9536 83.0269 83.3690 83.4079 83.5954 83.6563 83.9546 84.0751 84.2826 84.4604 84.5309 84.6213 84.8044 84.8808 85.1774 85.2304 85.3470 85.7436 85.9791 86.0838 86.2975 86.3366 86.5154 86.7250 86.9199 87.1444 87.2873 87.5328 87.5973 87.6287 87.8650 88.1011 88.1984 88.2871 88.4735 88.6743 88.7761 88.9015 88.9776 89.2593 89.3394 89.5496 89.5896 89.8243 89.9748 90.1225 90.2528 90.3989 90.5620 90.6121 91.0873 91.1400 91.3261 91.4361 91.4758 91.5478 91.7974 91.9110 91.9892 92.0562 92.3121 92.3461 92.7369 92.9288 93.0866 93.4301 93.6635 93.7971 93.9792 94.1395 94.5312 94.7894 95.0502 95.1684 95.3394 95.7017 95.7772 95.8685 96.3416 96.4576 96.6407 96.8743 96.9798 97.1469 97.2181 97.3657 97.7320 98.0349 98.2148 98.3253 98.4842 98.7172 98.7901 98.9851 99.1409 99.5882 99.6687 99.8430 99.9229 100.3377 100.4223 100.6946 100.9692 101.0949 101.3254 101.5198 101.7250 101.9001 102.0396 102.4401 102.8188 102.9721 103.1160 103.3615 103.5358 103.6840 103.8691 104.1672 104.6143 104.7093 104.8055 104.9717 105.1162 105.2248 105.4025 105.6842 105.7691 105.9116 106.0822 106.2667 106.3926 106.6819 106.8254 106.9777 107.1971 107.4789 107.8515 108.0830 108.3144 108.4792 108.7803 108.8031 108.9532 109.3439 109.6250 109.8123 109.9258 110.1440 110.2287 110.3794 110.5633 110.7692 110.9787 111.2263 111.2913 111.5134 111.6856 111.9831 112.0060 112.2507 112.4084 112.6373 112.7993 112.8767 113.2655 113.3540 113.6235 113.8718 114.0276 114.3794 114.4346 114.7127 114.8078 114.9703 115.3857 115.5955 115.7278 115.9696 116.1011 116.4227 116.6209 116.7580 117.0855 117.1813 117.3405 117.6849 117.9239 118.1063 118.3551 118.6139 119.0856 119.1155 119.3869 119.6783 120.2696 120.3765 120.5657 120.7260 120.8263 121.0126 121.0350 121.3178 121.4761 121.9258 122.1336 122.1785 122.5835 122.7907 123.0056 123.2514 123.4320 123.5577 123.7707 124.0416 124.5290 124.6503 125.4798 125.9446 126.1575 126.5749 126.8327 127.2609 127.4343 127.5873 127.8125 128.6970 128.9600 129.3139 129.9911 130.2697 130.6749 130.7733 131.3350 131.6856 131.8142 132.4781 132.6714 132.7510 133.4622 133.5074 133.7050 134.0503 134.1072 134.2612 134.4391 134.6357 135.0149 135.5534 135.6943 136.0065 136.1535 136.3050 136.4101 136.8621 137.3748 137.7750 137.8343 137.9503 138.4783 138.7883 139.1714 139.5417 139.8928 139.9936 140.5517 141.0397 141.2859 141.3551 141.7963 142.1639 142.5895 142.8539 143.1513 143.8550 144.0379 144.2109 144.3987 144.7554 145.2246 145.5149 146.1989 146.5766 146.8480 146.9962 147.4030 147.6974 147.8994 148.2031 148.5093 148.6188 148.9436 149.2732 149.9046 150.0732 150.2689 150.7266 150.9194 151.1503 151.3071 151.7449 152.0107 152.2671 152.4105 152.4551 152.7172 153.0008 153.4606 154.3073 154.4106 154.8014 154.9230 155.2350 155.5847 156.0986 156.6115 156.7814 156.8847 157.7017 158.0270 158.4143 158.8443 159.2976 159.5329 159.8500 160.1466 161.1772 161.7697 162.7609 163.9281 164.4577 166.0299 167.2789 167.7549 168.6997 169.6015 170.4103 171.5578 174.8948 175.8464 176.3450 177.5424 179.3177 187.5121 187.8948 188.4928 188.5705 188.7417 188.9267 189.0625 189.2044 189.3494 189.5386 189.7338 191.4183 192.5453 192.6205 193.4496 194.7514 195.6027 195.7428 196.8092 202.9853 203.3222 203.6645 205.0719 206.2547 206.6944 209.2875 210.1878 221.5971 222.9874 223.9653 227.3576 228.0454 228.9814 229.2817 229.7568 232.9954 233.7351 236.0377 238.8890 240.9953 241.6457 244.7227 246.4609 247.7979 248.3132 250.9167 252.2562 294.9512 297.4513 312.6957 617.7632 625.9344 626.7172 629.1254 633.1343 635.7745 637.2093 638.3111 639.1739 640.3315 641.9758 645.7157 646.7937 648.1449 653.2101 714.0062 883.4605 897.7436 905.8141 1210.5377 1558.4579 1561.0776 1565.8875 -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 35 36 37 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.092253 -0.175985 -0.178855 -0.181338 -0.345999 -0.038344 -0.338165 -0.375951 0.270525 -0.029161 -0.005428 0.210469 -0.090983 -0.193375 -0.184211 -0.108597 -0.123731 -0.267602 0.066914 0.554767 -0.136931 0.108384 -0.124454 0.159594 0.114362 0.103773 0.092307 0.065773 0.060703 0.142659 0.128817 0.177693 0.083527 0.076132 0.100956 0.165298 0.142210 0.166500 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0923 9.1760 9.1789 9.1813 8.3460 7.0383 7.3382 7.3760 5.7295 6.0292 6.0054 5.7895 6.0910 6.1934 6.1842 6.1086 6.1237 6.2676 5.9331 5.4452 6.1369 5.8916 6.1245 0.8404 0.8856 0.8962 0.9077 0.9342 0.9393 0.8573 0.8712 0.8223 0.9165 0.9239 0.8990 0.8347 0.8578 0.8335 17.0000 9.0000 9.0000 9.0000 8.0000 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 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 -0.0923 -0.1760 -0.1789 -0.1813 -0.3460 -0.0383 -0.3382 -0.3760 0.2705 -0.0292 -0.0054 0.2105 -0.0910 -0.1934 -0.1842 -0.1086 -0.1237 -0.2676 0.0669 0.5548 -0.1369 0.1084 -0.1245 0.1596 0.1144 0.1038 0.0923 0.0658 0.0607 0.1427 0.1288 0.1777 0.0835 0.0761 0.1010 0.1653 0.1422 0.1665 1.2110 1.1208 1.1101 1.1194 1.9581 3.3472 3.0031 3.1168 3.7866 3.9793 3.8606 3.7883 3.9270 3.7888 4.0045 3.9381 3.9105 3.9234 4.0249 4.4174 3.9797 3.8005 4.0358 0.9801 0.9989 1.0020 0.9979 1.0114 1.0151 1.0013 1.0263 0.9917 1.0059 1.0019 1.0067 1.0134 1.0051 0.9997 1.2110 1.1208 1.1101 1.1194 1.9581 3.3472 3.0031 3.1168 3.7866 3.9793 3.8606 3.7883 3.9270 3.7888 4.0045 3.9381 3.9105 3.9234 4.0249 4.4174 3.9797 3.8005 4.0358 0.9801 0.9989 1.0020 0.9979 1.0114 1.0151 1.0013 1.0263 0.9917 1.0059 1.0019 1.0067 1.0134 1.0051 0.9997 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9953 1.1330 1.1052 1.1313 1.0095 0.8949 1.0372 1.1170 1.1734 1.8206 1.0494 1.7420 1.3071 0.8987 0.9582 1.0220 0.9691 0.9781 0.9819 1.3147 1.3412 0.9442 0.9980 1.0044 1.3748 1.0251 1.4595 0.9848 1.3855 0.9788 1.7037 0.9515 0.9867 0.9878 0.9976 0.9572 1.3514 0.9862 0.9728 0 21 1 19 2 19 3 19 4 9 4 10 5 8 5 16 5 18 6 8 6 11 7 18 7 22 8 9 9 23 9 24 10 12 10 25 10 26 11 13 11 14 12 17 12 27 12 28 13 15 13 19 14 20 14 29 15 21 15 30 16 22 16 31 17 32 17 33 17 34 18 35 20 21 20 36 22 37 -0.021671507 -1579.997050620515 22.37673 -21.22779 1.14893 21.71477 -19.07898 2.63580 3.19717 -3.16909 0.02808 2.87546 7.30884