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:-5.2369,1.2862,-.3567;-1.9037,-1.5767,2.3383;-.7981,-2.6465,.8408;.0178,-.8551,1.7058;2.2175,1.1616,.6311;2.4487,-.9017,-1.2352;.1774,-.8864,-1.2276;3.8292,-2.5703,-1.6559;1.2416,-.2469,-.9859;1.3472,1.159,-.4634;2.3483,2.4433,1.2154;-1.0778,-.3349,-.9853;3.3128,2.3653,2.3785;-1.7716,-.6005,.2006;-1.6981,.4292,-1.9695;-3.0514,-.0979,.3925;3.7011,-.3428,-1.3994;3.4607,3.716,3.0624;2.5983,-2.2507,-1.4033;-1.1183,-1.4203,1.2702;-2.9733,.9305,-1.7832;-3.642,.6631,-.6003;4.5257,-1.3832,-1.6654;.3495,1.5192,-.1904;1.6993,1.8117,-1.2761;1.3688,2.8028,1.5596;2.7102,3.1653,.4704;2.9559,1.6241,3.0981;4.287,2.0217,2.0216;-1.1747,.6284,-2.8949;-3.5914,-.2906,1.3086;3.8937,.7133,-1.3394;4.1598,3.6574,3.8961;3.8346,4.475,2.3731;2.5072,4.0701,3.4583;1.7715,-2.9345,-1.3065;-3.4353,1.5263,-2.5583;5.5847,-1.3469,-1.8622; 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 2138.9334134705 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 5.850e-06 Time for diagonalization 0.507 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.189 sec Total time needed 0.700 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:-5.2369,1.2862,-.3567;-1.9037,-1.5767,2.3383;-.7981,-2.6465,.8408;.0178,-.8551,1.7058;2.2175,1.1616,.6311;2.4487,-.9017,-1.2352;.1774,-.8864,-1.2276;3.8292,-2.5703,-1.6559;1.2416,-.2469,-.9859;1.3472,1.159,-.4634;2.3483,2.4433,1.2154;-1.0778,-.3349,-.9853;3.3128,2.3653,2.3785;-1.7716,-.6005,.2006;-1.6981,.4292,-1.9695;-3.0514,-.0979,.3925;3.7011,-.3428,-1.3994;3.4607,3.716,3.0624;2.5983,-2.2507,-1.4033;-1.1183,-1.4203,1.2702;-2.9733,.9305,-1.7832;-3.642,.6631,-.6003;4.5257,-1.3832,-1.6654;.3495,1.5192,-.1904;1.6993,1.8117,-1.2761;1.3688,2.8028,1.5596;2.7102,3.1653,.4704;2.9559,1.6241,3.0981;4.287,2.0217,2.0216;-1.1747,.6284,-2.8949;-3.5914,-.2906,1.3086;3.8937,.7133,-1.3394;4.1598,3.6574,3.8961;3.8346,4.475,2.3731;2.5072,4.0701,3.4583;1.7715,-2.9345,-1.3065;-3.4353,1.5263,-2.5583;5.5847,-1.3469,-1.8622; 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 "WATER" 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:-5.2369,1.2862,-.3567;-1.9037,-1.5767,2.3383;-.7981,-2.6465,.8408;.0178,-.8551,1.7058;2.2175,1.1616,.6311;2.4487,-.9017,-1.2352;.1774,-.8864,-1.2276;3.8292,-2.5703,-1.6559;1.2416,-.2469,-.9859;1.3472,1.159,-.4634;2.3483,2.4433,1.2154;-1.0778,-.3349,-.9853;3.3128,2.3653,2.3785;-1.7716,-.6005,.2006;-1.6981,.4292,-1.9695;-3.0514,-.0979,.3925;3.7011,-.3428,-1.3994;3.4607,3.716,3.0624;2.5983,-2.2507,-1.4033;-1.1183,-1.4203,1.2702;-2.9733,.9305,-1.7832;-3.642,.6631,-.6003;4.5257,-1.3832,-1.6654;.3495,1.5192,-.1904;1.6993,1.8117,-1.2761;1.3688,2.8028,1.5596;2.7102,3.1653,.4704;2.9559,1.6241,3.0981;4.287,2.0217,2.0216;-1.1747,.6284,-2.8949;-3.5914,-.2906,1.3086;3.8937,.7133,-1.3394;4.1598,3.6574,3.8961;3.8346,4.475,2.3731;2.5072,4.0701,3.4583;1.7715,-2.9345,-1.3065;-3.4353,1.5263,-2.5583;5.5847,-1.3469,-1.8622; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 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! ( 0.4s) GEPOL surface points 1732 GEPOL Volume 2421.9207 GEPOL Surface-area 1238.1496 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.7s -1579.96793197 2138.93341347 -3718.90134544 -6419.92049135 2701.01914590 -0.02974662 -3154.89098129 1574.92304931 2.00320326 88.999894550959 88.999894550959 177.999789101918 -123.746412188807 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 -2765.4216 -675.5388 -675.4431 -675.4401 -523.8375 -394.5120 -392.9354 -392.3295 -286.7310 -282.8266 -281.6190 -281.4678 -281.4362 -281.3114 -280.7381 -280.7298 -280.5498 -280.4905 -280.3276 -280.1380 -280.1133 -279.3460 -279.0993 -260.7214 -199.5567 -199.3249 -199.3189 -39.3440 -36.8285 -36.7403 -32.1071 -31.6110 -29.7783 -28.0551 -27.5210 -26.3256 -24.8532 -24.7442 -24.0706 -23.6010 -23.0735 -22.5080 -21.2950 -20.7757 -20.6108 -20.0829 -19.4954 -19.3128 -19.1700 -19.0328 -18.7655 -18.3523 -17.5720 -16.8905 -16.6240 -16.3969 -16.1972 -15.9513 -15.9111 -15.8084 -15.4329 -15.2061 -15.1686 -14.9070 -14.8008 -14.6597 -14.5313 -14.2370 -14.1715 -14.0638 -14.0118 -13.9333 -13.3622 -13.2972 -13.0033 -12.6676 -12.3986 -12.3400 -12.1292 -11.5030 -11.4839 -11.3564 -11.0711 -10.5648 -10.2048 -10.0473 -9.9649 -9.0412 -8.7610 0.6194 1.0127 1.2898 3.0053 3.1077 3.3274 3.5202 3.7575 4.1224 4.3170 4.4345 4.5802 4.6423 4.9779 4.9818 5.0544 5.1722 5.3644 5.5459 5.6433 5.8065 5.8650 5.9174 6.0598 6.3124 6.3678 6.5422 6.6763 6.9070 6.9522 7.0427 7.1956 7.4026 7.4178 7.4868 7.6510 7.7949 8.0016 8.1454 8.2588 8.3575 8.5535 8.6462 8.7299 8.7970 8.8509 8.9942 9.1747 9.2654 9.4381 9.5857 9.6877 9.8169 9.8722 10.0915 10.2770 10.3754 10.4489 10.6631 10.8667 11.0222 11.0863 11.1111 11.2346 11.5061 11.6737 11.7985 11.9783 12.1428 12.2399 12.3386 12.4318 12.5415 12.6393 12.6792 12.9864 13.0659 13.1631 13.3310 13.4158 13.5432 13.5946 13.7084 13.8448 13.9233 14.0789 14.1974 14.2724 14.3460 14.3771 14.4698 14.5610 14.7343 14.8925 15.0003 15.1440 15.2550 15.3523 15.5043 15.7108 15.8830 15.9434 15.9859 16.1342 16.1885 16.4174 16.4815 16.7501 16.7965 16.8625 17.0935 17.2628 17.3333 17.5132 17.5696 17.8752 17.9122 18.1860 18.2671 18.3423 18.5783 18.6920 18.9231 19.1424 19.2989 19.6079 19.7900 19.8895 20.1084 20.1358 20.3614 20.5607 20.6706 20.8090 20.9977 21.1937 21.4083 21.5215 21.6369 21.7150 21.8767 22.1003 22.3387 22.4334 22.5539 22.6444 22.8537 22.8734 23.1837 23.3306 23.3589 23.5046 23.7059 23.9351 24.0270 24.2244 24.4676 24.6066 24.8865 25.0558 25.1711 25.5190 25.6501 25.7547 25.7784 26.5269 26.6963 26.7539 26.9067 27.1192 27.3861 27.4963 27.7338 27.8911 27.9343 28.0010 28.3228 28.4168 28.4615 28.6677 28.8338 28.9266 29.0437 29.2176 29.3131 29.5373 29.6715 29.8782 30.0096 30.4458 30.5544 30.5827 30.8181 31.0218 31.1337 31.3131 31.3978 31.6227 31.9013 32.0050 32.2558 32.4082 32.6202 32.6988 32.8138 32.9065 33.0456 33.3101 33.7667 33.9577 34.1357 34.2127 34.3406 34.7614 34.9992 35.0477 35.1035 35.1861 35.5470 35.6978 35.8293 35.8729 36.1935 36.5804 36.8901 36.9277 37.1595 37.4797 37.5560 37.7598 37.9440 38.2911 38.3546 38.4658 38.6287 38.7776 39.0962 39.2433 39.4189 39.6808 39.8224 40.0062 40.1359 40.1854 40.5380 40.7732 40.9933 41.0176 41.2950 41.5088 41.6760 41.8173 41.8462 42.0841 42.1874 42.5285 42.7121 42.8173 42.9741 43.0588 43.1692 43.3534 43.4507 43.7155 43.9371 44.1022 44.2432 44.5597 44.7058 44.8189 44.9499 45.1712 45.4016 45.6918 46.0120 46.2553 46.4601 46.5915 46.7735 46.8463 46.9785 47.1966 47.3531 47.6271 47.7978 47.9346 48.0239 48.3988 48.6436 48.9112 49.1002 49.1261 49.3440 49.7246 49.7658 50.2716 50.5820 50.7850 50.9835 51.1249 51.2900 51.4682 51.6066 52.1517 52.2421 52.5567 52.8353 52.9330 53.1950 53.6515 54.0097 54.2685 54.2942 54.5943 54.8164 55.0206 55.2318 55.6590 56.0282 56.2323 56.3975 56.6154 57.0441 57.2734 57.3429 57.7398 57.8368 57.9165 58.1505 58.4929 58.6925 58.7492 59.2683 59.4243 59.7687 60.0101 60.2886 60.5198 60.8345 60.8766 61.1656 61.3479 61.6993 61.9124 62.3480 62.5125 62.7523 62.8534 63.1063 63.2743 63.5768 63.7323 64.1568 64.1978 64.2445 64.4971 64.5501 65.0416 65.2384 65.5828 65.6778 65.9689 66.3921 66.5079 66.7968 67.0136 67.1367 67.5313 67.7453 67.9229 68.1845 68.7991 68.9735 69.5363 69.6113 69.8971 70.1530 70.6691 70.9773 71.2202 71.3826 71.6702 72.1278 72.4309 72.6832 72.8025 73.2033 73.2439 73.6517 73.8129 74.0842 74.1427 74.5470 74.8588 74.9537 75.2166 75.3011 75.4204 75.6638 76.0774 76.4437 76.7418 76.9393 77.0523 77.5561 78.1202 78.5437 78.6901 78.9928 79.0982 79.1761 79.4278 79.5418 79.7237 79.8384 80.0572 80.2559 80.4986 80.6381 80.7307 81.1274 81.2132 81.2644 81.2875 81.4626 81.6456 81.7367 82.0871 82.1697 82.3492 82.5313 82.8352 82.9393 83.0040 83.2924 83.5601 83.8179 83.8738 83.9085 83.9800 84.2784 84.4679 84.5166 84.6873 84.8809 84.9516 85.0124 85.1572 85.3816 85.6247 85.7437 85.8802 86.2382 86.3846 86.4493 86.4832 86.9019 87.0692 87.2762 87.4280 87.5354 87.7224 87.9005 88.0357 88.0774 88.1877 88.4130 88.5242 88.6601 88.9499 89.2348 89.2747 89.4084 89.5558 89.7175 89.8314 89.8918 90.0573 90.2047 90.2875 90.3265 90.4858 90.6558 90.8371 91.0937 91.1673 91.1881 91.3921 91.6521 91.8546 92.1085 92.2317 92.2607 92.4568 92.6364 92.7618 93.0026 93.6221 93.8085 93.9072 94.1010 94.2094 94.4467 94.8420 95.0653 95.2364 95.4246 95.5226 95.8555 96.0793 96.2776 96.3815 96.5290 96.8396 96.9164 97.0696 97.4122 97.6043 97.7435 97.9940 98.3603 98.5319 98.6858 98.9424 99.0456 99.1632 99.3898 99.6930 99.8880 99.9004 100.2319 100.4737 100.7079 100.7572 101.1081 101.3162 101.6973 102.0717 102.1716 102.2121 102.4492 102.6839 103.0361 103.2910 103.4025 103.6091 103.7412 103.8581 104.0685 104.2777 104.8704 104.9599 105.0434 105.3026 105.5380 105.7277 106.0242 106.1153 106.2499 106.3402 106.4555 106.6046 106.9578 107.1548 107.2128 107.4911 107.5308 107.7573 107.8303 108.2212 108.4559 108.6580 108.8319 108.9432 109.2052 109.3818 109.5483 109.7221 109.9389 110.0513 110.3261 110.3572 110.4857 110.7508 110.7953 111.0167 111.1069 111.3608 111.5646 111.7185 112.2148 112.3340 112.5944 112.7004 112.9032 113.0966 113.2545 113.4110 113.5494 113.9372 114.1953 114.6406 114.7988 114.8488 115.1143 115.2737 115.4063 115.7424 115.8049 116.2046 116.3795 116.4966 116.9594 117.1861 117.5063 117.7806 118.1103 118.2394 118.2669 118.5739 118.6421 118.7875 119.0595 119.2244 119.4591 119.5472 120.0211 120.3200 120.5077 120.7842 120.9476 121.0316 121.1801 121.2852 121.6753 121.9263 122.1324 122.5719 122.5827 122.9336 123.1501 123.3105 123.4415 123.6501 124.3366 124.8712 125.2442 125.6698 126.0295 126.3151 126.6294 126.7417 127.1123 127.9690 128.0570 128.4605 128.7481 129.4325 129.7957 130.1607 130.5050 130.5483 131.0421 131.3677 131.6533 131.6978 131.8948 132.2102 132.7449 133.0631 133.3721 133.9985 134.0757 134.2627 134.4939 134.8144 135.1129 135.2115 135.4478 135.8028 135.8585 136.1031 136.7254 137.1523 137.2713 137.7352 137.8718 138.1654 138.3271 138.5896 138.9794 139.0520 139.6078 139.8837 140.3598 140.5883 141.1065 141.5814 142.0892 142.2664 142.7330 143.0684 143.4451 143.8420 143.9201 144.1677 144.5103 144.8814 145.4295 145.6501 146.0899 146.2735 146.5580 146.8642 147.1494 147.4379 147.5828 148.0984 148.2600 148.3840 148.8740 149.0202 149.2330 149.5845 149.7664 150.1603 150.4242 150.9675 151.4283 151.6130 151.6817 152.1186 152.4317 152.7842 152.9236 153.1894 153.2144 153.8175 153.9998 154.7290 155.1511 155.3153 155.7560 155.8245 156.4212 156.4679 156.6969 156.9427 157.4952 157.8239 158.1533 158.3100 158.9653 159.6901 159.9262 161.4493 161.9506 162.4189 162.5610 164.9760 165.7684 167.1547 168.1578 169.3335 169.4469 170.3103 171.2208 172.4678 174.8666 175.5125 176.8754 177.6366 187.4751 187.8196 188.3149 188.4755 188.6100 188.8299 189.0100 189.1622 189.3200 189.4488 189.6530 191.3427 192.4065 192.5645 193.5439 194.3545 194.6339 195.6734 196.7500 202.9687 203.1477 204.3345 205.0659 206.0366 206.2848 209.1657 210.1845 221.4750 222.8850 223.3400 227.2105 228.1482 228.9094 229.2161 229.5018 232.9804 233.8939 235.8229 238.8331 240.8712 241.6496 244.6867 246.3421 247.6424 248.6010 250.6602 251.9816 294.7401 297.3312 312.4250 614.9106 625.8357 626.0583 629.0619 632.5500 635.0209 635.8142 636.7338 638.7638 639.5544 642.5569 645.9070 646.0757 646.6215 652.9151 713.4042 883.1641 895.0913 905.7781 1210.8361 1558.6246 1560.5947 1566.7876 -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 -0.089511 -0.177314 -0.177156 -0.176977 -0.354973 -0.020025 -0.297932 -0.386570 0.217317 0.002428 0.039744 0.059547 -0.080103 -0.155582 -0.163407 -0.086336 -0.121135 -0.279313 0.072054 0.565703 -0.109397 0.084335 -0.126341 0.126339 0.151596 0.077682 0.076872 0.059971 0.061800 0.153217 0.133325 0.178278 0.094958 0.081279 0.081686 0.163745 0.149934 0.170262 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 17.0895 9.1773 9.1772 9.1770 8.3550 7.0200 7.2979 7.3866 5.7827 5.9976 5.9603 5.9405 6.0801 6.1556 6.1634 6.0863 6.1211 6.2793 5.9279 5.4343 6.1094 5.9157 6.1263 0.8737 0.8484 0.9223 0.9231 0.9400 0.9382 0.8468 0.8667 0.8217 0.9050 0.9187 0.9183 0.8363 0.8501 0.8297 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 -0.0895 -0.1773 -0.1772 -0.1770 -0.3550 -0.0200 -0.2979 -0.3866 0.2173 0.0024 0.0397 0.0595 -0.0801 -0.1556 -0.1634 -0.0863 -0.1211 -0.2793 0.0721 0.5657 -0.1094 0.0843 -0.1263 0.1263 0.1516 0.0777 0.0769 0.0600 0.0618 0.1532 0.1333 0.1783 0.0950 0.0813 0.0817 0.1637 0.1499 0.1703 1.2135 1.1264 1.1208 1.1184 1.9448 3.3125 3.0208 3.1138 3.9421 3.9570 3.8894 4.0039 3.9041 3.8389 3.9931 3.9839 3.9338 3.9575 4.0221 4.4097 3.9830 3.8477 4.0305 0.9990 0.9847 0.9924 0.9925 1.0118 1.0094 1.0011 1.0247 0.9937 1.0027 1.0014 1.0013 1.0124 1.0007 0.9991 1.2135 1.1264 1.1208 1.1184 1.9448 3.3125 3.0208 3.1138 3.9421 3.9570 3.8894 4.0039 3.9041 3.8389 3.9931 3.9839 3.9338 3.9575 4.0221 4.4097 3.9830 3.8477 4.0305 0.9990 0.9847 0.9924 0.9925 1.0118 1.0094 1.0011 1.0247 0.9937 1.0027 1.0014 1.0013 1.0124 1.0007 0.9991 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0023 1.1423 1.1322 1.1073 0.9606 0.9360 1.0442 1.1032 1.1733 1.8188 1.0632 1.7459 1.3027 0.9689 0.9720 0.9667 0.9664 0.9794 0.9788 1.3612 1.3941 0.9430 0.9962 0.9975 1.3968 0.9970 1.4388 0.9836 1.4006 0.9524 1.7153 0.9532 0.9939 0.9915 0.9923 0.9557 1.3658 0.9753 0.9694 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 -0.017972932 -1579.985904905495 34.75717 -35.07806 -0.32090 25.23451 -21.92082 3.31369 2.09157 -2.60514 -0.51357 3.36857 8.56223