Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl O O O N 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 H H 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 325.0820999999998 AuxInfo=1/0/N:22,21,19,20,16,10,11,13,14,17,7,8,18,9,15,12,2,1,6,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37nClClOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s7;s5s6s7;s8s10;s8s11;s1s9;s9;s3s4;s2s15;s16;s18s19;s4;s21;s10;s11;s13;s14;s6;s16;s17;s17;s19;s20;s21;s21;s22;s22;s22;/rC:-3.4943,.5156,1.8085;-3.9587,-2.4219,.8502;4.4856,.2423,-.0504;4.1008,-2.0535,.1244;-.5453,4.0282,.2621;-1.6645,2.0898,.1196;.7758,2.0745,.1295;3.2521,.7863,.0596;-1.8291,.7636,-.2981;1.8236,2.5977,-.6251;.9937,.9162,.8672;-.5113,2.8088,.1669;3.0429,1.9541,-.6752;2.2201,.2716,.8429;-2.6894,-.0777,.4094;-1.1812,.2719,-1.4265;4.7892,-.963,.6243;-2.884,-1.3894,-.0115;-1.3559,-1.0433,-1.8165;-2.2092,-1.8807,-1.1162;4.49,-2.4636,-1.1826;3.816,-3.7772,-1.4948;1.6813,3.5036,-1.1999;.2094,.5027,1.4885;3.8459,2.3547,-1.2806;2.3407,-.6222,1.4375;-2.5059,2.6173,.3179;-.5427,.9267,-2.0033;5.8712,-1.0727,.5049;4.5502,-.8839,1.6877;-.8396,-1.4169,-2.6898;-2.3581,-2.9041,-1.4305;4.2046,-1.7123,-1.9255;5.5803,-2.5703,-1.2293;4.1175,-4.5598,-.798;4.093,-4.0991,-2.4984;2.7296,-3.6858,-1.4647; 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 1247 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 914 ENuc 2022.9255442282 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 6.034e-06 Time for diagonalization 0.341 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.185 sec Total time needed 0.530 sec 17 17 8 8 8 7 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 1 1 325.0820999999998 AuxInfo=1/0/N:22,21,19,20,16,10,11,13,14,17,7,8,18,9,15,12,2,1,6,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37nClClOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s7;s5s6s7;s8s10;s8s11;s1s9;s9;s3s4;s2s15;s16;s18s19;s4;s21;s10;s11;s13;s14;s6;s16;s17;s17;s19;s20;s21;s21;s22;s22;s22;/rC:-3.4943,.5156,1.8085;-3.9587,-2.4219,.8502;4.4856,.2423,-.0504;4.1008,-2.0535,.1244;-.5453,4.0282,.2621;-1.6645,2.0898,.1196;.7758,2.0745,.1295;3.2521,.7863,.0596;-1.8291,.7636,-.2981;1.8236,2.5977,-.6251;.9937,.9162,.8672;-.5113,2.8088,.1669;3.0429,1.9541,-.6752;2.2201,.2716,.8429;-2.6894,-.0777,.4094;-1.1812,.2719,-1.4265;4.7892,-.963,.6243;-2.884,-1.3894,-.0115;-1.3559,-1.0433,-1.8165;-2.2092,-1.8807,-1.1162;4.49,-2.4636,-1.1827;3.816,-3.7772,-1.4948;1.6813,3.5036,-1.1999;.2094,.5027,1.4885;3.8459,2.3547,-1.2806;2.3407,-.6222,1.4375;-2.5059,2.6173,.3179;-.5427,.9267,-2.0033;5.8712,-1.0727,.5049;4.5502,-.8839,1.6877;-.8396,-1.4169,-2.6898;-2.3581,-2.9041,-1.4305;4.2046,-1.7123,-1.9255;5.5803,-2.5703,-1.2293;4.1175,-4.5598,-.798;4.093,-4.099,-2.4984;2.7296,-3.6858,-1.4647; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 325.0820999999998 AuxInfo=1/0/N:22,21,19,20,16,10,11,13,14,17,7,8,18,9,15,12,2,1,6,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:37nClClOOO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s6;s7;s7;s5s6s7;s8s10;s8s11;s1s9;s9;s3s4;s2s15;s16;s18s19;s4;s21;s10;s11;s13;s14;s6;s16;s17;s17;s19;s20;s21;s21;s22;s22;s22;/rC:-3.4943,.5156,1.8085;-3.9587,-2.4219,.8502;4.4856,.2423,-.0504;4.1008,-2.0535,.1244;-.5453,4.0282,.2621;-1.6645,2.0898,.1196;.7758,2.0745,.1295;3.2521,.7863,.0596;-1.8291,.7636,-.2981;1.8236,2.5977,-.6251;.9937,.9162,.8672;-.5113,2.8088,.1669;3.0429,1.9541,-.6752;2.2201,.2716,.8429;-2.6894,-.0777,.4094;-1.1812,.2719,-1.4265;4.7892,-.963,.6243;-2.884,-1.3894,-.0115;-1.3559,-1.0433,-1.8165;-2.2092,-1.8807,-1.1162;4.49,-2.4636,-1.1826;3.816,-3.7772,-1.4948;1.6813,3.5036,-1.1999;.2094,.5027,1.4885;3.8459,2.3547,-1.2806;2.3407,-.6222,1.4375;-2.5059,2.6173,.3179;-.5427,.9267,-2.0033;5.8712,-1.0727,.5049;4.5502,-.8839,1.6877;-.8396,-1.4169,-2.6898;-2.3581,-2.9041,-1.4305;4.2046,-1.7123,-1.9255;5.5803,-2.5703,-1.2293;4.1175,-4.5598,-.798;4.093,-4.0991,-2.4984;2.7296,-3.6858,-1.4647; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.0s) GEPOL surface points 2155 GEPOL Volume 2334.7882 GEPOL Surface-area 1290.1641 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1819.67852754 2022.92554423 -3842.60407177 -6516.67933207 2674.07526030 -0.03648711 -3634.20307305 1814.52454551 2.00284040 87.999933997402 87.999933997402 175.999867994804 -128.533655043619 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6287 -2765.5106 -524.4319 -523.8280 -522.9011 -393.6156 -283.0473 -282.3107 -281.8876 -281.8715 -281.7302 -281.5854 -280.7702 -280.1815 -280.1159 -280.1038 -280.0995 -280.0646 -280.0373 -279.8308 -279.7650 -279.1471 -260.8970 -260.7824 -199.7373 -199.6206 -199.4981 -199.4825 -199.3830 -199.3695 -33.1111 -32.0839 -31.4091 -29.4532 -28.2069 -26.9098 -26.7603 -26.1992 -24.4194 -23.8909 -23.8021 -23.6414 -23.2514 -21.9908 -20.8889 -20.2657 -19.9632 -19.8118 -19.3877 -18.6460 -17.9515 -17.6839 -17.0343 -16.8057 -16.6613 -16.6158 -16.1288 -15.6255 -15.3511 -15.1300 -15.0077 -14.8129 -14.7150 -14.5710 -14.4682 -14.3046 -14.0016 -13.7465 -13.3383 -13.1702 -13.0583 -12.8713 -12.6965 -12.5188 -12.4017 -12.2150 -11.9888 -11.8535 -11.7809 -11.2620 -11.1798 -10.8765 -10.3804 -10.2846 -9.6336 -9.2417 -9.0916 -8.5804 0.6996 1.1131 1.3428 1.6819 2.3539 3.2250 3.4529 3.6714 4.0826 4.1601 4.2198 4.2885 4.4941 4.7530 4.7719 4.9626 5.1611 5.3201 5.3612 5.5037 5.6516 5.7548 5.8689 6.0015 6.1455 6.2464 6.3464 6.4921 6.5840 6.6933 7.1167 7.2641 7.3669 7.5725 7.6934 7.8354 8.0082 8.0605 8.1961 8.2832 8.4677 8.5695 8.6089 8.7542 8.8422 8.9082 9.0852 9.1891 9.3617 9.5499 9.6877 9.7275 9.8753 10.1463 10.2011 10.2354 10.3901 10.5498 10.7440 10.7667 10.9033 11.0343 11.1562 11.2841 11.3596 11.4450 11.6271 11.7032 11.8441 11.9043 12.0165 12.2422 12.2883 12.3749 12.4838 12.5467 12.7220 12.8296 13.0372 13.1431 13.2183 13.2852 13.4267 13.5114 13.6413 13.6997 13.9126 13.9542 14.0526 14.1274 14.2179 14.4046 14.4851 14.5677 14.7049 14.7559 14.8171 14.9295 15.0329 15.2255 15.3226 15.4308 15.5639 15.5966 15.7630 15.8802 16.1263 16.2217 16.3790 16.5376 16.6574 16.8257 16.9539 17.2199 17.3776 17.5643 17.6723 17.8144 17.8648 17.9729 18.1729 18.3643 18.4842 18.6443 18.7628 19.1970 19.3305 19.3687 19.5324 19.6558 19.9325 20.1180 20.1612 20.2776 20.5046 20.6346 20.7924 20.9118 21.0169 21.2058 21.3195 21.5411 21.6322 21.8113 21.9559 22.0452 22.2030 22.3711 22.5415 22.8730 23.1353 23.2273 23.5639 23.6124 23.7060 23.8559 23.9904 24.2440 24.5037 24.7012 24.8512 24.9880 25.1510 25.3721 25.4507 25.5906 25.7813 25.8580 26.0480 26.3543 26.5972 26.6995 26.8913 26.9522 27.2200 27.3042 27.4963 27.5461 27.8658 28.2357 28.3321 28.6170 28.9333 28.9958 29.1058 29.4259 29.4988 29.7239 29.8943 30.1417 30.1536 30.3660 30.5344 30.6168 30.8517 30.9969 31.1575 31.2909 31.4170 31.5373 31.9771 32.0388 32.1836 32.3765 32.5872 32.6410 32.8733 33.0383 33.1190 33.4652 33.7311 33.7685 34.0363 34.3018 34.3923 34.5003 34.9416 34.9779 35.2812 35.4713 35.7271 35.7938 35.8956 36.0326 36.2605 36.3646 36.6069 36.6686 36.9669 37.1661 37.2211 37.4749 37.6269 37.8019 38.1428 38.2345 38.4058 38.6051 38.7855 39.0780 39.2209 39.2310 39.5016 39.6628 39.8049 39.8816 40.0868 40.1193 40.5865 40.6273 40.7528 41.0732 41.3513 41.5361 41.6590 41.9196 42.1081 42.3395 42.4115 42.6280 42.8020 43.0022 43.2564 43.3583 43.5744 43.7501 43.9281 44.0634 44.3025 44.4548 44.7402 45.0479 45.1490 45.3640 45.4705 45.5686 45.6520 46.1480 46.4090 46.4647 46.5629 46.7760 47.0239 47.3184 47.3860 47.5178 47.7089 47.9498 48.4050 48.5999 48.6939 48.8576 49.0335 49.6012 49.6255 49.8221 49.9347 50.1004 50.3500 50.4771 50.7998 50.8729 51.1745 51.3469 51.8147 51.9382 52.0760 52.3570 52.4523 52.8373 52.9336 53.1291 53.2595 53.5228 53.8611 54.1120 54.3454 54.5446 54.7892 54.8910 55.2645 55.5587 55.7084 56.1525 56.4530 56.6368 56.8416 56.8931 57.0443 57.1995 57.4623 57.7814 57.8394 58.0435 58.4693 58.4939 58.9156 59.0276 59.1792 59.2985 59.5851 59.7204 59.8423 59.9053 60.0380 60.6044 60.9592 61.1288 61.4791 61.7183 61.7348 61.9968 62.2388 62.4884 62.7556 62.8952 63.1992 63.4797 63.6424 63.7145 63.8201 63.8752 63.9612 64.2633 64.4225 64.5657 64.7755 64.9661 65.1480 65.4390 65.9134 66.1349 66.3870 66.6496 66.7466 67.0943 67.1163 67.2101 67.6173 68.4391 68.5555 68.8664 69.3830 69.7378 70.1795 70.4917 70.6615 71.0255 71.5316 71.9746 72.0037 72.5715 72.8190 73.0504 73.2678 73.6926 73.9003 73.9816 74.3840 74.9462 75.4243 75.4343 75.9632 76.2237 76.4355 76.6061 76.8752 77.0459 77.2082 77.3425 77.7107 77.8610 78.2658 78.4105 78.8045 78.8203 79.0495 79.1422 79.2102 79.4381 79.5080 79.9202 80.0035 80.0425 80.2071 80.3760 80.5276 80.6989 80.9971 81.0897 81.2344 81.4136 81.5176 81.6964 81.8079 81.9202 82.2487 82.3055 82.6641 82.9150 83.0425 83.1393 83.3773 83.4768 83.5882 83.7951 84.0210 84.0910 84.3493 84.6011 84.8374 85.0042 85.1339 85.2170 85.3334 85.5491 85.7805 85.8174 85.9534 86.2919 86.3662 86.4083 86.5561 86.5729 86.9162 86.9889 87.1757 87.3754 87.5641 87.7048 87.9651 88.0664 88.1315 88.3455 88.4944 88.8270 88.9135 89.1359 89.1635 89.4544 89.5407 89.6950 89.8421 89.9160 89.9678 90.1908 90.3787 90.5308 90.9366 90.9919 91.2364 91.4084 91.5317 91.6049 91.7815 91.9772 92.2383 92.4253 92.5620 92.7797 93.1899 93.5368 93.6934 93.8146 93.8891 94.1234 94.2606 94.3399 94.5108 94.6715 94.7698 95.0665 95.4430 95.4616 95.6721 95.8325 96.0711 96.2999 96.6981 96.7978 97.1336 97.2265 97.4501 97.5965 97.7256 97.7709 97.8472 97.9979 98.1991 98.3767 98.4174 98.5175 98.6466 98.8610 99.0363 99.1349 99.2638 99.5289 99.6819 100.1834 100.4484 100.4750 100.5789 100.8215 100.8984 101.7649 101.8419 102.1406 102.1983 102.3427 102.9904 103.1587 103.5036 103.6161 103.7785 104.1905 104.4489 104.6096 104.8975 105.0629 105.2753 105.3985 105.5911 105.7163 105.8707 106.0900 106.2614 106.3923 106.5448 106.8847 106.9444 107.2309 107.3686 107.5451 107.7864 107.8955 108.2926 108.3951 108.7629 108.8322 109.0530 109.3831 109.5818 109.8370 110.0753 110.1488 110.2655 110.7457 110.9113 111.0213 111.2088 111.5073 111.6812 111.8889 112.1039 112.5952 112.8285 113.0495 113.2574 113.3810 113.5493 113.6311 113.8096 114.1789 114.5169 114.6287 114.8757 114.8812 115.0209 115.1496 115.3420 115.8232 116.1901 116.1933 116.5975 117.0447 117.1260 117.1973 117.4187 117.6547 117.8845 117.9166 118.0393 118.2895 118.6404 118.8011 118.9570 119.1725 119.5001 119.5495 119.7659 119.9378 120.1393 120.4346 120.7376 120.9130 120.9898 121.3012 121.3829 121.4713 121.9446 122.3140 122.6045 122.7857 122.9531 123.3939 123.6362 124.2595 124.6228 125.6726 126.2138 126.2763 126.5543 126.6699 127.0172 127.1144 127.6156 128.3361 128.5169 128.7279 129.2648 129.5055 129.7459 130.0406 130.1908 130.4922 130.7370 130.9679 131.2926 131.5863 131.7192 131.8764 132.1184 132.2861 132.3549 132.6193 132.8500 133.4509 133.8166 134.1302 134.3894 134.5693 135.0019 135.2173 135.4227 135.5720 135.7201 136.7076 137.1549 137.3385 137.4163 137.6798 138.2460 138.6390 139.1098 139.6624 140.0135 140.4065 141.3675 141.6347 141.7087 143.2306 143.6772 143.7556 143.9036 144.2162 144.3569 144.7603 144.8440 145.4258 146.1518 146.5375 146.6046 146.8295 147.3549 147.8718 148.3231 148.3652 148.4472 148.6623 148.9667 149.0584 149.2161 149.5659 150.1829 150.4754 150.8289 150.9875 151.4008 151.8142 152.0103 153.1145 153.2877 153.4674 154.2831 154.9440 154.9621 155.1860 155.6409 156.0160 156.2453 156.6221 157.0495 157.5963 157.8991 158.1449 158.2418 158.9795 159.7449 160.5033 161.0652 161.7859 162.5491 164.0348 164.5005 166.0614 166.8393 168.0501 168.6983 169.1356 170.7172 171.7696 172.1792 174.4424 174.8778 175.6368 176.3563 177.3276 177.5160 179.9029 180.8112 181.1714 182.9459 185.1162 187.1205 187.9564 188.4946 188.8595 189.4762 191.8933 193.1763 194.9413 195.4663 197.3548 201.5048 203.9564 205.2650 207.4803 221.3132 222.0364 222.1772 222.9416 223.9635 224.3362 226.4272 227.8739 228.6683 231.0884 294.5054 295.4020 297.3044 298.4776 311.0170 314.4762 610.8836 620.6430 624.4673 629.9645 631.2558 632.8710 633.8955 635.4287 635.5330 636.5400 637.6628 640.8018 643.3273 646.4626 651.2535 657.6985 707.4272 722.1081 902.6716 1198.3184 1207.0475 1212.6031 -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 Cl Cl O O O N 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 H H -0.057916 -0.066669 -0.338164 -0.381458 -0.515786 -0.162388 -0.042879 0.308872 0.167829 -0.165251 -0.179694 0.398190 -0.225728 -0.179462 -0.059216 -0.143242 0.161530 0.072271 -0.148353 -0.134920 0.051138 -0.249620 0.144901 0.154057 0.143760 0.141623 0.173306 0.153844 0.126294 0.125697 0.164317 0.146770 0.082734 0.080364 0.083313 0.084582 0.085353 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 Cl Cl O O O N 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 H H 17.0579 17.0667 8.3382 8.3815 8.5158 7.1624 6.0429 5.6911 5.8322 6.1653 6.1797 5.6018 6.2257 6.1795 6.0592 6.1432 5.8385 5.9277 6.1484 6.1349 5.9489 6.2496 0.8551 0.8459 0.8562 0.8584 0.8267 0.8462 0.8737 0.8743 0.8357 0.8532 0.9173 0.9196 0.9167 0.9154 0.9146 17.0000 17.0000 8.0000 8.0000 8.0000 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 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 -0.0579 -0.0667 -0.3382 -0.3815 -0.5158 -0.1624 -0.0429 0.3089 0.1678 -0.1653 -0.1797 0.3982 -0.2257 -0.1795 -0.0592 -0.1432 0.1615 0.0723 -0.1484 -0.1349 0.0511 -0.2496 0.1449 0.1541 0.1438 0.1416 0.1733 0.1538 0.1263 0.1257 0.1643 0.1468 0.0827 0.0804 0.0833 0.0846 0.0854 1.2850 1.2523 2.0590 1.9396 1.9872 3.1166 3.4976 3.7882 3.6117 4.0310 3.9784 4.1745 4.0080 3.8794 4.0423 3.9436 3.9300 3.8975 3.9482 3.9699 3.8813 3.9502 1.0127 0.9971 1.0094 1.0155 1.0228 0.9978 0.9905 0.9858 0.9875 1.0033 0.9886 0.9931 1.0050 1.0081 1.0040 1.2850 1.2523 2.0590 1.9396 1.9872 3.1166 3.4976 3.7882 3.6117 4.0310 3.9784 4.1745 4.0080 3.8794 4.0423 3.9436 3.9300 3.8975 3.9482 3.9699 3.8813 3.9502 1.0127 0.9971 1.0094 1.0155 1.0228 0.9978 0.9905 0.9858 0.9875 1.0033 0.9886 0.9931 1.0050 1.0081 1.0040 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.2173 1.0952 1.0554 0.9070 1.0012 0.9099 1.9544 0.9527 1.2311 0.9443 1.3573 1.3171 0.9322 1.3416 1.3223 1.3193 1.3402 1.5152 0.9849 1.4510 0.9883 0.9910 0.9680 1.3401 1.4411 0.9883 0.9821 0.9761 1.3919 1.4198 0.9837 0.9761 0.9719 0.9827 0.9782 0.9908 0.9858 0.9906 0 14 1 17 2 7 2 16 3 16 3 20 4 11 5 8 5 11 5 26 6 9 6 10 6 11 7 12 7 13 8 14 8 15 9 12 9 22 10 13 10 23 12 24 13 25 14 17 15 18 15 27 16 28 16 29 17 19 18 19 18 30 19 31 20 21 20 32 20 33 21 34 21 35 21 36 -0.018123873 -1819.696651416363 40.21132 -38.91837 1.29295 -9.96281 7.65985 -2.30296 -14.75209 13.39047 -1.36163 2.97142 7.55275