Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl O O 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 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 330.52899999999977 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,6,9,1,2,3,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36nClClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s7;s8;s7;s8;s10;s11;s12;s13;s4s14s16;s5s15s17;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:-1.5318,-2.8671,.4705;-.0736,-1.9203,-1.8084;1.3376,-2.966,.4553;-4.7296,2.5126,.268;4.8995,2.167,.1993;-.018,-.6245,.6546;-1.2672,.2083,.4535;1.2828,.1197,.4373;-.0683,-1.9995,-.0392;-1.6495,.7881,-.7506;1.6798,.6852,-.7687;-2.0807,.4386,1.5639;2.1346,.2759,1.5316;-2.8006,1.5595,-.8538;2.881,1.3731,-.8894;-3.2229,1.2103,1.4835;3.3276,.9642,1.434;-3.5979,1.7762,.2659;3.7165,1.5164,.2144;-5.1477,3.1043,-.9485;5.3337,2.7439,-1.0187;-.0218,-.903,1.7122;-1.0635,.6601,-1.6485;1.0659,.6109,-1.654;-1.8128,.0084,2.5211;1.8568,-.1462,2.4897;-3.0516,1.9838,-1.8162;3.141,1.7898,-1.8527;-3.8307,1.3751,2.364;3.9648,1.0737,2.3023;-4.4101,3.8128,-1.333;-6.0665,3.643,-.7291;-5.3562,2.3554,-1.7165;5.4717,1.9928,-1.8004;6.2931,3.2125,-.8127;4.6413,3.5086,-1.3785; 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 1200 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 894 ENuc 2097.7133711278 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 5.619e-06 Time for diagonalization 0.643 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.393 sec Total time needed 1.047 sec 17 17 17 8 8 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 1 330.52899999999977 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,6,9,1,2,3,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36nClClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s7;s8;s7;s8;s10;s11;s12;s13;s4s14s16;s5s15s17;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:-1.5318,-2.8671,.4705;-.0736,-1.9203,-1.8084;1.3376,-2.966,.4553;-4.7296,2.5126,.268;4.8995,2.167,.1993;-.018,-.6245,.6546;-1.2672,.2083,.4535;1.2828,.1197,.4373;-.0683,-1.9995,-.0392;-1.6495,.7881,-.7506;1.6798,.6852,-.7687;-2.0807,.4386,1.5639;2.1346,.2759,1.5316;-2.8006,1.5595,-.8538;2.881,1.3731,-.8894;-3.2229,1.2103,1.4835;3.3276,.9642,1.434;-3.5979,1.7762,.2659;3.7165,1.5164,.2144;-5.1477,3.1043,-.9485;5.3337,2.7439,-1.0187;-.0218,-.903,1.7122;-1.0635,.6601,-1.6485;1.0659,.6109,-1.654;-1.8128,.0084,2.5211;1.8568,-.1462,2.4897;-3.0516,1.9838,-1.8162;3.141,1.7898,-1.8528;-3.8307,1.3751,2.364;3.9648,1.0737,2.3023;-4.4101,3.8128,-1.333;-6.0665,3.643,-.7291;-5.3562,2.3554,-1.7165;5.4717,1.9928,-1.8004;6.2931,3.2125,-.8127;4.6413,3.5086,-1.3785; 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" 330.52899999999977 AuxInfo=1/0/N:20,21,10,12,11,13,14,16,15,17,7,8,18,19,6,9,1,2,3,4,5/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36nClClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s7;s8;s7;s8;s10;s11;s12;s13;s4s14s16;s5s15s17;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:-1.5318,-2.8671,.4705;-.0736,-1.9203,-1.8084;1.3376,-2.966,.4553;-4.7296,2.5126,.268;4.8995,2.167,.1993;-.018,-.6245,.6546;-1.2672,.2083,.4535;1.2828,.1197,.4373;-.0683,-1.9995,-.0392;-1.6495,.7881,-.7506;1.6798,.6852,-.7687;-2.0807,.4386,1.5639;2.1346,.2759,1.5316;-2.8006,1.5595,-.8538;2.881,1.3731,-.8894;-3.2229,1.2103,1.4835;3.3276,.9642,1.434;-3.5979,1.7762,.2659;3.7165,1.5164,.2144;-5.1477,3.1043,-.9485;5.3337,2.7439,-1.0187;-.0218,-.903,1.7122;-1.0635,.6601,-1.6485;1.0659,.6109,-1.654;-1.8128,.0084,2.5211;1.8568,-.1462,2.4897;-3.0516,1.9838,-1.8162;3.141,1.7898,-1.8527;-3.8307,1.3751,2.364;3.9648,1.0737,2.3023;-4.4101,3.8128,-1.333;-6.0665,3.643,-.7291;-5.3562,2.3554,-1.7165;5.4717,1.9928,-1.8004;6.2931,3.2125,-.8127;4.6413,3.5086,-1.3785; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O C H 2.3800 1.5200 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 1981 GEPOL Volume 2403.1065 GEPOL Surface-area 1241.8690 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -2149.85212209 2097.71337113 -4247.56549322 -7126.11529395 2878.54980073 -0.02561145 -4294.37084284 2144.51872074 2.00248699 88.999890873562 88.999890873562 177.999781747123 -138.569300799924 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6382 -2765.5856 -2765.5849 -524.2975 -524.2958 -284.9020 -281.4680 -281.4644 -280.7785 -280.7166 -280.7152 -280.0175 -280.0145 -279.8408 -279.8399 -279.8038 -279.8021 -279.6697 -279.6667 -279.6207 -279.6195 -260.9248 -260.8682 -260.8675 -199.7730 -199.7170 -199.7163 -199.5106 -199.5101 -199.4565 -199.4557 -199.4514 -199.4507 -32.4311 -32.4294 -29.2357 -26.9576 -26.6409 -25.9888 -25.9280 -25.0523 -23.8205 -23.7657 -23.6049 -22.8877 -21.9351 -21.5931 -20.0508 -19.6862 -19.4639 -19.0311 -18.5341 -17.4938 -17.3850 -16.7106 -16.3643 -16.2168 -15.9767 -15.7023 -15.5793 -15.5651 -15.1977 -15.0319 -14.6591 -14.3499 -14.2725 -14.1394 -13.7951 -13.7089 -13.2190 -13.1907 -12.8667 -12.6515 -12.3933 -12.3864 -12.2052 -12.0323 -11.7411 -11.6204 -11.5426 -11.3677 -11.3002 -11.1193 -11.0689 -10.8626 -9.5084 -9.3980 -8.6756 -8.2179 1.1809 1.4055 1.8048 1.9238 2.0877 2.5917 2.7992 3.6277 3.8317 3.8609 4.1443 4.3934 4.6544 4.6925 4.8204 5.1415 5.4067 5.6239 5.6978 5.7076 5.8446 5.8531 5.9836 6.0191 6.2397 6.3638 6.5839 6.8021 6.8780 7.2583 7.2988 7.4461 7.4836 7.5638 7.6788 7.9614 8.0408 8.2258 8.2580 8.3142 8.5154 8.6123 8.6847 8.7963 8.9021 8.9920 9.0755 9.2972 9.5036 9.6377 9.7679 9.8237 10.0662 10.1859 10.1919 10.3370 10.4284 10.6179 10.6693 10.6772 11.0159 11.1785 11.2967 11.4173 11.4328 11.4994 11.5485 11.7717 11.8344 12.0753 12.1210 12.1830 12.3453 12.5083 12.6056 12.7154 12.7500 12.8746 12.9526 13.0656 13.2090 13.3356 13.4242 13.5188 13.5368 13.6541 13.7912 13.8182 14.2634 14.4034 14.4196 14.5353 14.5733 14.6045 14.8403 14.8849 14.9358 14.9605 15.1286 15.2722 15.3211 15.7202 15.7538 15.8318 15.9587 16.2597 16.2902 16.5517 16.6995 16.9407 17.2414 17.4382 17.6773 18.2253 18.3370 18.3622 18.4436 18.6862 18.7259 18.9934 19.0152 19.2288 19.3542 19.4718 19.5260 19.7281 19.8119 19.9102 19.9642 20.0563 20.2179 20.3011 20.5427 20.7168 20.7371 21.0107 21.1086 21.3078 21.3111 21.6848 21.7938 21.8862 21.9020 22.2342 22.4131 22.6134 22.7356 22.7741 22.8320 22.9445 23.4822 23.7136 23.8063 23.9307 24.0557 24.2827 24.4950 24.8006 24.8323 24.8559 25.2242 25.3932 25.4795 25.7761 25.8397 26.1514 26.1610 26.3092 26.5446 26.6176 26.7995 27.1337 27.3680 27.5309 27.6244 28.1180 28.3380 28.3595 28.3813 28.8723 28.9226 29.3173 29.3276 29.5279 29.5680 29.8056 29.8975 30.0879 30.1732 30.3170 30.6075 30.8269 30.9412 31.1763 31.2146 31.4604 31.5697 31.7127 31.7366 31.8826 32.0136 32.3831 32.4686 32.6042 32.7352 32.8641 32.9441 33.7968 33.9432 34.0702 34.4146 34.5168 34.5924 35.0230 35.1210 35.1832 35.3940 35.5071 35.6045 35.9596 36.5887 36.6926 36.8570 36.9481 37.1331 37.3337 37.5311 37.6168 38.0252 38.3978 38.4953 38.6648 38.8294 39.0026 39.0266 39.1014 39.4277 39.6576 39.9011 39.9942 40.2475 40.2630 40.7947 40.8308 40.9168 41.0805 41.1014 41.4055 41.4632 41.6587 41.9479 42.0641 42.1153 42.1565 42.4109 42.6183 42.8960 43.0320 43.1458 43.4986 43.6976 44.0543 44.2205 44.2533 44.2788 44.5962 44.7198 44.8790 45.0805 45.2442 45.5604 45.6854 45.8923 46.1295 46.4634 46.6267 46.8155 47.4654 47.6736 47.9804 48.3044 48.3518 48.5318 48.6167 48.8025 48.8261 49.2054 49.3137 49.7685 49.8484 50.1492 50.2038 51.0818 51.1375 51.1980 51.4776 51.5891 51.9029 52.0983 52.2630 52.5536 52.6919 52.8899 52.9031 53.1023 53.1213 53.5246 53.7527 53.7595 54.0979 54.2382 54.3192 54.5554 54.8037 54.9243 55.2235 55.2546 55.5650 55.6404 56.1603 56.2010 56.5102 56.5573 56.7434 56.9882 57.3822 57.7170 57.7883 58.0041 58.1253 58.2522 58.5125 58.6334 59.1371 59.5369 59.7340 59.8260 60.0274 60.2678 60.3609 60.4451 60.6277 60.9026 61.1649 61.2517 61.3953 61.4045 61.7135 61.8247 61.9289 62.2832 62.3537 62.5862 62.7619 62.9468 63.2950 63.4047 63.5450 63.7641 63.7937 64.3051 64.3459 64.5912 64.6260 64.8496 64.9153 65.4584 65.7300 65.8172 66.1676 66.2697 66.4216 66.6735 67.3322 67.7484 67.8350 68.0229 68.8742 69.0305 69.1554 69.1972 70.0177 70.3663 70.4789 70.5588 70.7307 70.7771 71.0729 71.5194 71.8659 72.4582 72.8498 72.9041 73.0528 73.3349 73.6078 74.2783 74.3510 75.1822 75.4301 75.8810 76.0242 76.1202 76.3349 76.6682 76.7345 77.0315 77.3711 77.4111 77.5496 77.5652 78.0730 78.2208 78.6424 78.7811 78.8225 78.9892 79.0087 79.2326 79.2927 79.4156 79.5197 79.5473 80.1755 80.4506 80.7634 80.7760 80.9776 81.0047 81.2575 81.2718 81.3964 81.6048 81.7649 81.9234 82.3933 82.4853 82.8778 82.9384 83.1663 83.5098 83.9411 84.0243 84.0429 84.1875 84.2204 84.3463 84.6890 84.8588 85.1130 85.2837 85.3075 85.5036 85.5942 85.6849 85.8756 86.2176 86.3595 86.5394 86.5804 86.7267 86.7537 87.0114 87.2262 87.3722 87.3845 87.6672 87.8138 88.2379 88.5104 88.7331 88.8000 89.0860 89.1672 89.4202 89.7290 89.8177 90.1563 90.2176 90.4950 90.5493 90.6062 91.3295 91.4484 91.5341 91.7243 91.9403 92.0548 92.1872 92.4384 92.6986 92.9007 93.1369 93.2399 93.3340 93.4495 93.4577 93.6878 93.8694 93.9672 94.3138 94.5609 94.6187 94.7424 94.9664 95.0419 95.1615 95.5326 95.6364 95.7205 95.8781 95.9783 96.4529 96.5627 97.1709 97.2857 97.3403 97.4583 97.6321 97.6668 97.8631 97.9142 98.1565 98.4310 98.7981 99.1276 99.3950 99.4527 99.8765 99.9231 100.0092 100.1726 100.3574 100.5882 100.6739 101.2196 101.6899 101.7523 101.8320 101.9540 102.4927 102.5129 102.6424 103.2130 103.3206 103.3362 103.5133 104.0371 104.2244 104.3429 104.9882 105.2827 105.3593 105.4310 105.6048 105.8139 106.0280 106.2457 106.3109 106.3365 106.5469 106.6067 106.6341 107.1456 107.2513 107.3761 107.4393 108.2365 108.3122 108.8275 109.1181 109.3141 109.3410 109.5426 109.5541 109.8870 109.9345 110.1984 110.2691 110.9550 111.1071 111.2593 111.3438 111.6394 111.6879 111.8335 112.2606 112.6771 112.7575 113.0184 113.0795 113.3160 113.4218 113.5829 113.8040 114.1737 114.2912 114.6803 114.9917 115.2243 115.4735 115.5298 115.6004 115.7674 115.8782 116.3096 116.3557 116.4456 116.9413 117.2710 117.4887 118.0422 118.2919 118.2981 118.3682 118.5288 118.9281 119.0329 119.3496 119.3880 119.5498 119.5797 119.7782 119.9800 120.0509 120.4803 120.7070 120.7718 121.0766 121.3522 122.0990 122.2733 122.7566 123.2924 123.4387 124.0690 124.3348 124.8578 124.9703 125.3043 125.5636 125.7603 126.1402 126.4432 126.6133 126.7806 126.8488 127.5073 127.6307 127.7204 128.3088 128.5299 129.7078 129.7343 130.1500 130.1608 131.1747 131.2107 131.7840 131.8583 132.0218 132.1101 132.4144 132.5408 132.6914 132.8245 133.4520 133.8305 134.8865 134.9560 135.4996 136.1556 136.9487 137.2638 137.7145 138.0381 138.3916 138.5665 138.5756 138.8977 139.1268 139.4466 139.5918 139.8850 139.9780 140.1696 140.4766 140.7449 140.9248 141.0097 142.7292 143.1674 143.2011 143.8616 143.9954 144.4034 144.4871 144.6652 144.8686 145.4792 145.7446 145.9671 146.4780 146.4946 147.3230 148.0111 148.4715 148.7753 149.0521 149.7813 149.9803 150.0106 150.9117 150.9378 151.0555 151.8634 152.3602 153.0734 154.2662 154.2826 154.7908 155.3324 155.3383 156.4865 156.7748 157.0462 158.0150 158.4786 158.8808 159.0482 159.7744 160.6171 162.3485 163.2886 163.4275 163.4582 163.4716 164.8733 168.2651 168.2835 169.0657 169.1548 173.4343 173.9842 176.2964 176.3630 180.1002 180.1504 185.5159 185.5280 188.0084 188.0124 190.4021 190.5360 191.7317 191.7459 201.8803 201.8932 206.9140 207.0215 221.9880 222.0933 223.1036 223.4242 224.1615 224.5931 225.5178 225.6018 226.2097 226.2872 226.6309 227.0353 228.0958 229.3220 229.5147 295.0313 295.9765 296.3680 297.7074 298.3401 298.5945 310.9377 311.7746 312.7184 601.3760 620.0490 621.6363 630.2630 631.9194 632.2774 635.1401 635.9193 636.2967 636.4853 638.7406 639.6323 645.4023 645.4257 657.9192 657.9397 698.9337 703.1631 703.6973 1209.7524 1209.8924 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 Cl Cl O O 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 -0.058468 -0.054807 -0.058267 -0.339316 -0.339376 0.042797 0.023930 0.026198 0.125137 -0.238289 -0.239910 -0.135749 -0.136410 -0.240649 -0.241011 -0.228640 -0.228887 0.315909 0.316204 -0.118074 -0.117905 0.109175 0.140114 0.140138 0.137069 0.137154 0.142218 0.142925 0.139722 0.139686 0.112375 0.123612 0.112780 0.112531 0.123818 0.112264 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 Cl Cl O O 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 17.0585 17.0548 17.0583 8.3393 8.3394 5.9572 5.9761 5.9738 5.8749 6.2383 6.2399 6.1357 6.1364 6.2406 6.2410 6.2286 6.2289 5.6841 5.6838 6.1181 6.1179 0.8908 0.8599 0.8599 0.8629 0.8628 0.8578 0.8571 0.8603 0.8603 0.8876 0.8764 0.8872 0.8875 0.8762 0.8877 17.0000 17.0000 17.0000 8.0000 8.0000 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 -0.0585 -0.0548 -0.0583 -0.3393 -0.3394 0.0428 0.0239 0.0262 0.1251 -0.2383 -0.2399 -0.1357 -0.1364 -0.2406 -0.2410 -0.2286 -0.2289 0.3159 0.3162 -0.1181 -0.1179 0.1092 0.1401 0.1401 0.1371 0.1372 0.1422 0.1429 0.1397 0.1397 0.1124 0.1236 0.1128 0.1125 0.1238 0.1123 1.2441 1.2500 1.2441 2.0575 2.0575 3.7052 3.5244 3.5239 4.4921 4.0602 4.0601 3.9869 3.9871 3.9679 3.9672 3.9937 3.9937 3.7706 3.7702 3.8584 3.8584 1.0546 1.0160 1.0153 1.0038 1.0040 1.0129 1.0126 1.0107 1.0108 0.9873 0.9938 0.9872 0.9873 0.9938 0.9873 1.2441 1.2500 1.2441 2.0575 2.0575 3.7052 3.5244 3.5239 4.4921 4.0602 4.0601 3.9869 3.9871 3.9679 3.9672 3.9937 3.9937 3.7706 3.7702 3.8584 3.8584 1.0546 1.0160 1.0153 1.0038 1.0040 1.0129 1.0126 1.0107 1.0108 0.9873 0.9938 0.9872 0.9873 0.9938 0.9873 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1608 1.1339 1.1602 1.0836 0.8998 1.0835 0.8999 0.8637 0.8655 0.9661 1.0383 1.3221 1.3194 1.3212 1.3182 1.5194 0.9523 1.5197 0.9530 1.5110 0.9971 1.5117 0.9973 1.3141 0.9713 1.3137 0.9712 1.3441 0.9921 1.3439 0.9923 0.9773 0.9826 0.9774 0.9775 0.9825 0.9773 0 8 1 8 2 8 3 17 3 19 4 18 4 20 5 6 5 7 5 8 5 21 6 9 6 11 7 10 7 12 9 13 9 22 10 14 10 23 11 15 11 24 12 16 12 25 13 17 13 26 14 18 14 27 15 17 15 28 16 18 16 29 19 30 19 31 19 32 20 33 20 34 20 35 -0.018675399 -2149.870797491837 1.12970 -1.09091 0.03880 34.05519 -32.52667 1.52853 -2.13053 1.11018 -1.02034 1.83820 4.67234