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 Cl F O N N N C C 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 1 2 3 4 4 4 5 5 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 6 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36nClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.7753,.1625,2.6089;6.1811,.4081,.6078;.2407,1.0375,-1.5035;-1.0829,-1.556,-1.2237;-1.5191,-1.2675,-2.4513;-3.1919,-2.0643,-1.1922;.7313,.0612,-.6154;-.1423,1.1458,-.1451;.293,-1.374,-.8495;2.1899,.1563,-.2956;-1.5857,1.0086,.1783;3.071,.7742,-1.175;2.6791,-.3771,.8936;-1.9882,.604,1.4459;-2.5682,1.3387,-.7479;4.4231,.8622,-.8767;4.0267,-.2982,1.2063;-2.0915,-2.03,-.4846;-3.3248,.5106,1.7953;-3.9115,1.2545,-.4137;4.8756,.3228,.3106;-4.2896,.8396,.8546;-2.7866,-1.5846,-2.3859;.3562,1.9517,.3953;.4737,-1.9594,.0527;.9199,-1.8023,-1.6346;2.7112,1.197,-2.1035;2.0086,-.8509,1.5996;-2.2773,1.6591,-1.7397;5.1109,1.3447,-1.5586;4.4073,-.7053,2.1337;-1.9721,-2.3409,.5414;-3.6114,.1802,2.7849;-4.6638,1.5085,-1.1486;-5.3373,.7659,1.1178;-3.4466,-1.4717,-3.2322; 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 1272 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 906 ENuc 2058.0504025352 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 6.500e-06 Time for diagonalization 0.307 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.150 sec Total time needed 0.459 sec 17 9 8 7 7 7 6 6 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 1 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36nClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.7753,.1625,2.6089;6.1811,.4081,.6078;.2407,1.0375,-1.5035;-1.0829,-1.556,-1.2237;-1.5191,-1.2675,-2.4513;-3.1919,-2.0643,-1.1922;.7313,.0612,-.6154;-.1423,1.1458,-.1451;.293,-1.374,-.8495;2.1899,.1563,-.2956;-1.5857,1.0086,.1783;3.071,.7742,-1.1751;2.6791,-.3771,.8936;-1.9882,.604,1.4459;-2.5682,1.3387,-.7479;4.4231,.8622,-.8767;4.0267,-.2982,1.2063;-2.0915,-2.03,-.4846;-3.3248,.5106,1.7953;-3.9115,1.2545,-.4137;4.8756,.3228,.3106;-4.2896,.8396,.8546;-2.7866,-1.5846,-2.3859;.3562,1.9517,.3953;.4737,-1.9594,.0527;.9199,-1.8023,-1.6346;2.7112,1.197,-2.1035;2.0086,-.8509,1.5996;-2.2773,1.6591,-1.7397;5.1109,1.3447,-1.5586;4.4073,-.7053,2.1337;-1.9721,-2.3409,.5414;-3.6114,.1802,2.7849;-4.6638,1.5085,-1.1486;-5.3373,.7659,1.1178;-3.4466,-1.4717,-3.2322; 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" 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36nClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.7753,.1625,2.6089;6.1811,.4081,.6078;.2407,1.0375,-1.5035;-1.0829,-1.556,-1.2237;-1.5191,-1.2675,-2.4513;-3.1919,-2.0643,-1.1922;.7313,.0612,-.6154;-.1423,1.1458,-.1451;.293,-1.374,-.8495;2.1899,.1563,-.2956;-1.5857,1.0086,.1783;3.071,.7742,-1.175;2.6791,-.3771,.8936;-1.9882,.604,1.4459;-2.5682,1.3387,-.7479;4.4231,.8622,-.8767;4.0267,-.2982,1.2063;-2.0915,-2.03,-.4846;-3.3248,.5106,1.7953;-3.9115,1.2545,-.4137;4.8756,.3228,.3106;-4.2896,.8396,.8546;-2.7866,-1.5846,-2.3859;.3562,1.9517,.3953;.4737,-1.9594,.0527;.9199,-1.8023,-1.6346;2.7112,1.197,-2.1035;2.0086,-.8509,1.5996;-2.2773,1.6591,-1.7397;5.1109,1.3447,-1.5586;4.4073,-.7053,2.1337;-1.9721,-2.3409,.5414;-3.6114,.1802,2.7849;-4.6638,1.5085,-1.1486;-5.3373,.7659,1.1178;-3.4466,-1.4717,-3.2322; 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! ( 0.3s) GEPOL surface points 1185 GEPOL Volume 2306.8963 GEPOL Surface-area 1091.0797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1455.22643249 2058.05040254 -3513.27683503 -6081.11391918 2567.83708415 -0.02708239 -2905.75148562 1450.52505313 2.00324116 85.000055538633 85.000055538633 170.000111077266 -115.880415509471 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4741 -674.8707 -524.2356 -394.9395 -393.1481 -392.2964 -282.1388 -281.9184 -281.5864 -281.5598 -281.4367 -281.1780 -280.8479 -280.4153 -280.2008 -280.1007 -280.0427 -280.0326 -279.9703 -279.9463 -279.9410 -279.9031 -279.8345 -260.7732 -199.6047 -199.3813 -199.3707 -36.7730 -33.4535 -33.0446 -28.1241 -27.8552 -27.1164 -26.3601 -26.1577 -24.6230 -24.3766 -23.9701 -23.2858 -23.2825 -21.6862 -20.9279 -20.2558 -20.1732 -19.6503 -19.4700 -19.3291 -18.7351 -18.0015 -17.7592 -17.5630 -16.9674 -16.4877 -16.2031 -15.9312 -15.8841 -15.7633 -15.2284 -15.0980 -15.0192 -14.8623 -14.5010 -14.4081 -14.3463 -14.1618 -13.7725 -13.7552 -13.5305 -13.0390 -13.0105 -12.4317 -12.3904 -12.1496 -12.0222 -11.8532 -11.5975 -11.1616 -10.8264 -10.6390 -10.5290 -9.8556 -9.6949 -9.4878 -9.1888 -8.8920 1.3150 1.3650 1.4131 1.6549 2.2338 2.9491 3.3474 3.4841 4.0177 4.0429 4.1899 4.3776 4.5723 4.7168 4.8563 4.8956 4.9761 5.2107 5.2551 5.3945 5.5745 5.7344 5.7624 5.9247 6.0159 6.0967 6.3455 6.5396 6.7330 6.9643 7.0613 7.4160 7.5602 7.6247 7.7650 7.8139 8.0290 8.1312 8.1877 8.2853 8.5040 8.5596 8.7333 8.7833 8.9876 9.1047 9.1875 9.2306 9.4253 9.6669 9.7546 9.9109 10.0101 10.1770 10.4295 10.5122 10.6448 10.7699 10.7978 10.8812 11.2042 11.2372 11.3732 11.4340 11.4558 11.5844 11.6889 11.8820 12.0221 12.2171 12.4219 12.4760 12.5427 12.6631 12.6977 12.7787 12.9119 12.9786 13.1318 13.2579 13.4020 13.5238 13.5588 13.6668 13.7771 13.8502 13.9597 14.0624 14.3248 14.4267 14.5424 14.5794 14.7491 14.9130 15.0086 15.1271 15.3171 15.4674 15.5058 15.6662 15.7562 15.7978 15.9416 16.0904 16.2029 16.3708 16.4136 16.5691 16.7124 16.8879 16.9659 17.2936 17.5788 17.7514 17.8024 18.1329 18.3017 18.4135 18.5011 18.7527 18.8667 19.1104 19.3171 19.4755 19.6118 19.8569 20.0432 20.1210 20.2014 20.3007 20.4197 20.6638 20.7536 21.0388 21.2029 21.2864 21.4122 21.5005 21.5723 21.6637 21.8452 21.9495 22.1756 22.2125 22.5207 22.6564 22.7807 22.9953 23.0846 23.2824 23.5045 23.7650 24.0264 24.0594 24.2431 24.3630 24.6001 24.6753 24.8437 25.2242 25.4225 25.5600 25.8265 25.8660 25.9731 26.0805 26.2571 26.4468 26.7334 26.8929 27.0002 27.3016 27.5464 27.5605 27.6804 28.0657 28.1476 28.4092 28.7012 28.8152 29.1655 29.2547 29.4526 29.6367 29.6917 29.8568 29.9728 30.3730 30.4900 30.5743 30.6298 30.9986 31.0692 31.1738 31.4695 31.5901 31.7304 31.9576 32.2014 32.4012 32.5155 32.8497 32.9510 33.1111 33.1910 33.4564 33.5383 33.6725 33.9495 34.2189 34.4022 34.6113 34.8265 35.1048 35.2894 35.5066 35.6560 35.8859 35.9019 36.2664 36.4614 36.6415 36.9099 36.9608 37.2408 37.3769 37.4915 37.5263 37.8978 37.9998 38.2092 38.2883 38.3049 38.5397 38.7564 38.8604 38.9277 39.1414 39.3410 39.5915 39.7471 39.8915 39.9738 40.0615 40.3127 40.3463 40.5317 40.9135 41.2110 41.2180 41.4875 41.7306 41.8900 42.0341 42.3292 42.5827 42.6972 42.7882 43.0970 43.1761 43.4911 43.5764 43.6180 43.6799 44.0005 44.1672 44.2632 44.3937 44.5325 44.8464 45.0664 45.3213 45.6249 45.6583 45.9459 46.1679 46.3346 46.4784 46.5808 46.6797 46.9737 47.1840 47.3752 47.6945 47.8496 48.0626 48.4189 48.5666 48.8472 48.9667 49.3786 49.5515 49.7455 49.8319 50.1656 50.4379 50.5289 50.6908 50.9170 51.1032 51.2316 51.4344 51.8386 51.9262 51.9799 52.3449 52.5553 52.7740 53.0227 53.3667 53.5619 53.6748 53.7841 53.9940 54.3147 54.4099 54.8216 54.9163 54.9841 55.5936 55.8412 56.1618 56.2993 56.4450 56.9777 57.2397 57.2714 57.4402 57.7605 57.9192 58.0234 58.3053 58.5213 58.5904 58.7271 59.0869 59.1209 59.6321 59.7912 60.0194 60.2160 60.6583 60.6844 60.8630 61.4715 61.8819 61.9275 62.6513 62.7488 63.0467 63.3431 63.5428 63.9312 64.3143 64.5875 64.6738 64.8578 64.9228 65.0897 65.1668 65.4686 65.6254 65.8158 65.9195 66.1693 66.4428 66.6166 67.0554 67.3742 67.4546 67.8098 67.8904 68.1531 68.4018 68.4290 68.6718 69.1060 69.3307 69.7987 70.0395 70.5293 70.8362 71.3643 72.3064 72.5658 72.7138 73.2880 74.1428 74.1934 74.5592 74.6483 75.2355 75.6527 75.8554 76.0620 76.2284 76.3661 76.5452 76.7657 76.8969 77.1021 77.2894 77.5341 77.6474 77.8717 78.0264 78.1674 78.3459 78.4416 78.7211 78.8701 79.1135 79.3244 79.4680 79.4971 79.6243 79.8864 80.2187 80.3677 80.3887 80.7364 80.8110 81.0889 81.3412 81.5293 81.5787 81.7301 81.9907 82.0886 82.3209 82.4212 82.7905 82.9465 83.2470 83.3073 83.5112 83.5842 83.7719 84.0292 84.1870 84.4326 84.6167 84.9038 85.1037 85.1671 85.2857 85.4641 85.6888 85.7512 85.8405 85.8962 86.0918 86.2297 86.5046 86.6435 86.7673 86.9067 87.1887 87.2293 87.3477 87.5423 87.6847 87.9607 88.1350 88.1743 88.4206 88.6505 88.8358 88.9766 89.0504 89.3731 89.3882 89.5685 89.7009 89.8269 89.9616 90.0325 90.2349 90.4277 90.6203 90.7290 90.9892 91.0788 91.2012 91.5689 91.8437 91.8874 92.0245 92.0559 92.2981 92.4195 92.5655 92.8480 92.9082 93.0075 93.2468 93.3609 93.5189 93.6340 93.7741 93.9732 94.2879 94.4619 94.5774 94.6553 94.8396 95.0020 95.1421 95.4384 95.7437 95.8900 96.1285 96.4050 96.4846 96.7425 96.9412 97.0909 97.2859 97.4251 97.7689 97.8187 98.1078 98.1638 98.3453 98.6496 98.8629 99.2878 99.4215 99.4520 99.8769 100.0261 100.1615 100.3230 100.6142 100.7083 100.8577 101.2432 101.2899 101.4100 101.6272 101.9549 102.1556 102.5318 102.7180 103.0486 103.3145 103.4302 103.4892 103.8509 104.1829 104.3597 104.5277 104.6618 104.7225 104.7995 105.1045 105.1856 105.3539 105.3845 105.6281 105.7775 106.0855 106.2824 106.5171 106.6716 106.7178 106.8240 107.0838 107.3446 107.4725 107.7222 107.8954 108.1429 108.4069 108.5552 108.6534 108.9698 109.0757 109.1988 109.2743 109.5941 110.2553 110.3973 110.6000 110.9977 111.1007 111.4770 111.6084 111.8413 111.9545 112.1268 112.3875 112.5633 112.8297 113.2013 113.3918 113.4279 113.6766 113.8707 114.2230 114.3338 114.4132 114.7326 114.8535 115.0182 115.4764 115.5094 115.8097 116.0073 116.2732 116.4521 116.8416 117.0424 117.4714 117.6599 117.6835 117.8542 118.0474 118.3536 118.6763 118.7359 118.8201 118.9651 119.0406 119.2951 119.3738 119.4548 119.9101 120.1091 120.3730 120.4850 120.6591 120.8781 121.3378 121.4456 121.6528 121.9692 122.3165 122.6912 123.1029 123.2690 123.4807 123.7470 124.1808 124.5214 125.3098 125.3348 125.7497 126.6187 126.7427 127.0898 127.4861 127.7498 128.1575 128.5702 128.7819 128.9743 129.2411 129.5222 129.9254 130.0537 130.2669 130.5237 130.9106 131.1285 131.4839 131.7148 131.8437 132.0916 132.3112 132.4987 132.6411 132.6972 133.1291 133.3671 133.5565 134.0688 134.2856 134.5309 134.6130 135.2874 135.5726 135.9107 136.1752 136.7947 136.8783 137.3878 137.4476 137.6658 138.0863 138.3987 138.6241 138.9234 139.1696 139.3642 139.6545 139.9193 140.3170 140.7985 141.0803 141.4417 141.6525 142.2510 142.3926 142.8136 143.4538 143.7477 143.9667 144.1780 144.2848 144.5357 145.2314 145.7712 146.1915 146.7420 147.0084 147.2633 147.6312 147.7141 148.1597 148.2625 148.6729 149.0665 149.5713 149.6324 150.0856 150.4299 150.8170 151.1830 151.3461 151.5490 151.8138 152.8250 153.2576 153.3224 154.1343 154.5102 154.6459 154.9123 155.1291 155.4221 155.8037 156.8031 156.9151 157.1802 157.4467 157.9578 158.5533 159.4458 159.8453 160.3602 160.7729 161.0137 161.2750 161.9026 162.1743 163.0480 164.8339 165.5267 166.0707 168.0999 168.5737 169.8608 170.9714 171.3529 171.4216 172.7796 173.8898 176.2234 179.5856 181.4999 183.4356 187.3674 189.4331 189.8950 191.4224 192.7165 193.0667 195.4920 195.9878 197.1203 199.9842 202.7241 205.9566 212.1603 223.1516 224.3999 224.9641 227.9483 229.7124 230.1433 235.4239 240.9541 247.7932 248.1496 295.9249 299.5068 313.3992 618.6429 619.2617 625.9692 630.3065 630.3692 633.2072 634.5554 635.1202 635.4310 636.9476 637.1651 637.4921 640.9705 643.4339 649.7015 656.1383 657.6320 715.8196 879.4402 884.5726 902.9197 1209.9139 1562.6818 -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 Cl F O N N N C C 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 -0.093504 -0.221853 -0.418919 0.116918 -0.334313 -0.391036 0.344202 0.081956 -0.069103 0.005803 0.096439 -0.159541 -0.200995 -0.045141 -0.150714 -0.211477 -0.218707 0.055241 -0.149053 -0.154241 0.299878 -0.141660 0.046566 0.137982 0.131514 0.137043 0.145565 0.135340 0.139250 0.151885 0.151782 0.168398 0.140415 0.155756 0.159526 0.158797 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 Cl F O N N N C C 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 17.0935 9.2219 8.4189 6.8831 7.3343 7.3910 5.6558 5.9180 6.0691 5.9942 5.9036 6.1595 6.2010 6.0451 6.1507 6.2115 6.2187 5.9448 6.1491 6.1542 5.7001 6.1417 5.9534 0.8620 0.8685 0.8630 0.8544 0.8647 0.8607 0.8481 0.8482 0.8316 0.8596 0.8442 0.8405 0.8412 17.0000 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 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 -0.0935 -0.2219 -0.4189 0.1169 -0.3343 -0.3910 0.3442 0.0820 -0.0691 0.0058 0.0964 -0.1595 -0.2010 -0.0451 -0.1507 -0.2115 -0.2187 0.0552 -0.1491 -0.1542 0.2999 -0.1417 0.0466 0.1380 0.1315 0.1370 0.1456 0.1353 0.1393 0.1519 0.1518 0.1684 0.1404 0.1558 0.1595 0.1588 1.2415 1.0567 1.9854 3.3784 2.8707 3.0165 3.6076 3.8671 3.8113 3.4411 3.4283 3.9308 3.9489 3.8880 3.8319 3.9082 3.9579 4.0729 3.9647 3.9106 3.9060 3.9068 4.0606 0.9954 1.0041 1.0084 1.0183 1.0159 1.0215 0.9994 0.9990 0.9925 1.0060 0.9922 0.9872 0.9976 1.2415 1.0567 1.9854 3.3784 2.8707 3.0165 3.6076 3.8671 3.8113 3.4411 3.4283 3.9308 3.9489 3.8880 3.8319 3.9082 3.9579 4.0729 3.9647 3.9106 3.9060 3.9068 4.0606 0.9954 1.0041 1.0084 1.0183 1.0159 1.0215 0.9994 0.9990 0.9925 1.0060 0.9922 0.9872 0.9976 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0869 1.0046 0.9234 0.9373 1.0574 0.8946 1.3319 1.6324 1.5884 1.3652 1.0082 0.8993 0.8053 0.8984 0.9962 1.0067 0.9808 1.3551 1.3175 1.2677 1.2972 1.4109 0.9717 1.4578 0.9738 1.4099 1.4183 1.0015 1.4120 0.9869 1.4026 0.9843 0.9598 1.4134 0.9845 1.4044 0.9925 0.9824 0.9686 0 13 1 20 2 6 2 7 3 4 3 8 3 17 4 22 5 17 5 22 6 7 6 8 6 9 7 10 7 23 8 24 8 25 9 11 9 12 10 13 10 14 11 15 11 26 12 16 12 27 13 18 14 19 14 28 15 20 15 29 16 20 16 30 17 31 18 21 18 32 19 21 19 33 21 34 22 35 -0.022122198 -1455.248554692434 -9.78170 9.79747 0.01578 -1.09073 0.94066 -0.15007 -6.53151 7.47959 0.94809 0.96002 2.44018