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 Cl Cl Cl O O N 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 H 1 1 1 2 2 3 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 5 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.0498,2.7312,-1.1671;3.5217,-1.434,2.6106;4.0494,.8628,-2.2633;-4.5816,-.1049,-.8742;-.9513,-.8337,-1.6712;-1.345,-.5684,.5356;-2.7782,-.8182,.5029;-3.3282,-.6,1.9327;-3.0831,-2.2605,.0952;-3.5026,.1706,-.4136;-3.215,.7979,2.5244;-.5359,-.6734,-.5278;-2.8549,1.5182,-.6531;.9272,-.544,-.2553;1.7308,.0078,-1.2447;1.5051,-.9802,.9284;3.7127,-.2747,.1605;2.8716,-.8462,1.1152;3.0864,.1423,-1.0178;5.1853,-.1043,.344;-4.3751,-.9058,1.9263;-2.8044,-1.3128,2.5756;-2.5431,-2.9399,.7541;-4.1447,-2.4757,.1991;-2.7942,-2.4777,-.9307;-.9355,-.3791,1.4384;-3.5349,.7703,3.5657;-3.8539,1.5215,2.0168;-2.194,1.1826,2.5166;-2.1146,1.4267,-1.448;-2.3457,1.8933,.2311;1.3001,.3461,-2.177;.9127,-1.4477,1.7038;5.4679,.9441,.2448;5.5235,-.4467,1.3167;5.7373,-.6603,-.4147; 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 1162 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 877 ENuc 1947.7916470883 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 6.817e-06 Time for diagonalization 0.314 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.483 sec 17 17 17 8 8 7 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 1 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.0498,2.7312,-1.1671;3.5217,-1.434,2.6106;4.0494,.8628,-2.2633;-4.5816,-.1049,-.8742;-.9513,-.8337,-1.6712;-1.345,-.5684,.5356;-2.7782,-.8182,.5029;-3.3282,-.6,1.9327;-3.0831,-2.2605,.0952;-3.5026,.1706,-.4136;-3.215,.7979,2.5244;-.5359,-.6734,-.5278;-2.8549,1.5182,-.6531;.9272,-.544,-.2553;1.7308,.0078,-1.2447;1.5051,-.9802,.9284;3.7127,-.2747,.1605;2.8716,-.8462,1.1152;3.0864,.1423,-1.0178;5.1853,-.1043,.344;-4.3751,-.9058,1.9263;-2.8044,-1.3128,2.5756;-2.5431,-2.9399,.7541;-4.1447,-2.4757,.1991;-2.7942,-2.4777,-.9307;-.9355,-.3791,1.4384;-3.5349,.7703,3.5657;-3.8539,1.5215,2.0168;-2.194,1.1826,2.5166;-2.1146,1.4267,-1.448;-2.3457,1.8933,.2311;1.3001,.3461,-2.177;.9127,-1.4477,1.7038;5.4679,.9441,.2448;5.5235,-.4467,1.3167;5.7373,-.6603,-.4147; 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" 320.5142999999998 AuxInfo=1/0/N:11,20,9,8,15,16,13,17,14,19,18,10,12,7,1,3,2,6,4,5/E:(5,6)(10,11)(16,17)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:36nClClClO1O1NCCCC3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s4s7;s8;s5s6;s1s10;s12;s14;s14;;s2s16s17;s3s15s17;s17;s8;s8;s9;s9;s9;s6;s11;s11;s11;s13;s13;s15;s16;s20;s20;s20;/rC:-4.0498,2.7312,-1.1671;3.5217,-1.434,2.6106;4.0494,.8628,-2.2633;-4.5816,-.1049,-.8742;-.9513,-.8337,-1.6712;-1.345,-.5684,.5356;-2.7782,-.8182,.5029;-3.3282,-.6,1.9327;-3.0831,-2.2605,.0952;-3.5026,.1706,-.4136;-3.215,.7979,2.5244;-.5359,-.6734,-.5278;-2.8549,1.5182,-.6531;.9272,-.544,-.2553;1.7308,.0078,-1.2447;1.5051,-.9802,.9284;3.7127,-.2747,.1605;2.8716,-.8462,1.1152;3.0864,.1423,-1.0178;5.1853,-.1043,.344;-4.3751,-.9058,1.9263;-2.8044,-1.3128,2.5756;-2.5431,-2.9399,.7541;-4.1447,-2.4757,.1991;-2.7942,-2.4777,-.9307;-.9355,-.3791,1.4384;-3.5349,.7703,3.5657;-3.8539,1.5215,2.0168;-2.194,1.1826,2.5166;-2.1146,1.4267,-1.448;-2.3457,1.8933,.2311;1.3001,.3461,-2.177;.9127,-1.4477,1.7038;5.4679,.9441,.2448;5.5235,-.4467,1.3167;5.7373,-.6603,-.4147; 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 2030 GEPOL Volume 2432.8752 GEPOL Surface-area 1307.3104 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2129.07932746 1947.79164709 -4076.87097455 -6796.79600060 2719.92502606 -0.04340086 -4252.84673599 2123.76740854 2.00250118 87.000065376284 87.000065376284 174.000130752567 -136.101852400108 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4248 -2765.4153 -2765.0209 -523.6255 -522.8942 -393.4604 -282.9987 -282.7127 -281.7982 -281.7561 -281.4738 -281.3531 -280.8507 -280.5708 -280.3895 -280.3209 -279.8300 -279.5469 -279.3007 -279.2641 -260.6992 -260.6888 -260.2874 -199.5346 -199.5235 -199.2997 -199.2918 -199.2892 -199.2777 -199.1262 -198.8826 -198.8817 -32.3927 -32.0524 -29.0196 -28.3356 -27.2535 -26.6448 -26.1319 -25.2802 -24.6319 -23.3486 -23.2696 -22.7942 -22.4377 -20.9831 -20.2103 -19.7237 -19.6325 -19.0804 -17.9934 -17.4158 -16.9881 -16.6830 -16.1744 -15.8265 -15.5975 -15.2483 -15.0517 -14.9966 -14.7368 -14.6889 -14.5927 -14.1776 -14.1388 -13.9652 -13.5461 -13.4739 -13.3345 -13.1420 -13.0492 -12.8757 -12.7685 -12.5499 -12.2209 -11.9924 -11.7955 -11.6056 -11.5289 -11.1859 -11.0238 -10.9407 -10.5144 -10.3255 -9.6812 -9.3157 -9.2403 0.5191 1.0861 1.2331 2.5657 3.0154 3.0633 3.2893 3.7736 3.7832 3.9503 4.2151 4.3433 4.8456 4.9232 5.0623 5.1974 5.4017 5.5301 5.5774 5.7035 5.8340 6.0357 6.1258 6.3063 6.3841 6.4666 6.5211 6.7591 6.8980 7.1236 7.1503 7.3802 7.5209 7.5962 7.7163 7.9591 8.0853 8.2192 8.3189 8.4459 8.6688 8.7462 8.9685 9.0467 9.1312 9.3436 9.4554 9.5687 9.5708 9.6884 9.7917 10.1530 10.1944 10.3016 10.4026 10.7055 10.9117 11.1201 11.1410 11.2135 11.4253 11.5110 11.6677 11.8330 11.8822 11.9822 12.0608 12.1635 12.3606 12.4533 12.6153 12.7387 12.9032 12.9876 13.0217 13.1463 13.2908 13.4256 13.5148 13.5760 13.7998 13.8574 13.9078 14.0601 14.1040 14.2868 14.3688 14.4057 14.5617 14.7433 14.8969 14.9591 15.0969 15.1068 15.2280 15.2634 15.4005 15.4491 15.4864 15.6156 15.7838 15.9134 16.0356 16.3617 16.4160 16.4847 16.8242 16.9623 17.0257 17.1480 17.3153 17.3837 17.4706 17.7436 18.0025 18.3184 18.5637 18.6201 18.8008 19.0958 19.2176 19.4854 19.5199 19.5965 19.8522 20.0256 20.2852 20.3768 20.7063 20.8170 20.9544 21.1847 21.3541 21.4464 21.7103 21.8047 21.9680 22.1947 22.2504 22.3098 22.5453 22.7251 23.0599 23.1522 23.4421 23.5251 23.7120 23.7930 23.9840 24.1493 24.3297 24.3876 24.7116 24.7921 25.0764 25.1857 25.6391 25.8704 25.9687 26.3441 26.6610 26.8443 27.0178 27.0337 27.2806 27.4020 27.5461 27.7324 28.1185 28.2714 28.3738 28.6779 28.7966 28.9452 29.0786 29.3034 29.5591 29.8246 29.9600 29.9697 30.2163 30.4047 30.6470 30.7385 30.8506 30.9784 31.0044 31.4281 31.5196 31.9382 32.0644 32.2198 32.3496 32.4989 32.6628 32.9275 33.0592 33.1699 33.3548 33.6415 33.8322 34.1249 34.1784 34.4763 34.6958 34.7370 35.1771 35.2142 35.3612 35.7078 35.8004 36.1195 36.4015 36.5680 36.8099 37.0865 37.2274 37.4592 37.6276 37.8322 37.9973 38.1132 38.6107 38.6659 38.8172 38.8435 39.0310 39.3978 39.4965 39.8126 39.9105 40.2825 40.4717 40.6434 40.8049 41.1670 41.2535 41.3351 41.5622 41.7002 41.8330 42.1640 42.3290 42.4776 42.5535 42.7360 43.0446 43.2067 43.4009 43.5200 43.6640 43.7780 43.9234 44.0901 44.3165 44.3947 44.6075 45.0294 45.0591 45.1634 45.4168 45.4712 45.7468 45.8393 46.0509 46.4064 46.4749 46.7037 46.8891 47.0158 47.1342 47.3772 47.4618 48.1665 48.2537 48.5700 48.8856 49.0823 49.2098 49.5850 49.9677 50.4027 50.4621 50.8341 50.9444 51.1738 51.2179 51.4625 51.6879 51.7914 51.9442 52.1104 52.2927 52.3835 52.6503 52.7829 52.9658 53.4377 53.6744 53.7594 53.9396 54.0981 54.3011 54.3241 54.8255 55.3845 55.6155 55.8468 56.0040 56.2562 56.4025 56.6187 56.8374 57.2048 57.4489 57.7023 57.8491 58.3375 58.4690 58.6035 58.7479 58.9307 59.3573 59.4295 59.4635 59.5366 59.5542 59.7844 59.9120 60.2576 60.3417 60.5510 60.7777 61.0473 61.2604 61.4241 61.4820 61.5736 62.0584 62.1512 62.4009 62.8149 63.0968 63.1601 63.4126 63.7916 63.8245 64.0088 64.1140 64.2919 64.5856 64.9010 64.9701 65.1068 65.1466 65.3728 65.4154 65.7962 66.0011 66.2406 66.3736 66.4189 66.7528 67.1292 67.2162 67.7684 67.9677 68.6991 69.3056 69.8050 70.5630 70.6727 70.7175 71.0624 71.4642 71.8558 72.2305 72.5102 72.7871 73.1069 73.1584 73.6516 74.0919 74.1252 74.2644 74.8349 75.1749 75.2676 75.3969 75.8667 76.0420 76.3118 76.7823 76.9333 77.2116 77.4802 77.6043 78.0191 78.3548 78.6170 78.7747 79.0486 79.2330 79.4009 79.6403 79.7039 80.0568 80.2112 80.3094 80.4232 80.7315 80.7720 80.9271 81.1068 81.2706 81.4202 81.5180 82.1737 82.2501 82.3975 82.4965 82.7408 82.8508 82.9528 83.0422 83.2946 83.4616 83.5461 83.8262 83.9814 84.1747 84.3626 84.6848 84.7659 84.8807 85.0741 85.1604 85.4373 85.6801 85.9129 86.0600 86.3256 86.4224 86.4741 86.8845 86.9771 87.1758 87.3586 87.4698 87.6802 88.0368 88.1744 88.4132 88.5523 88.8366 88.9749 89.1953 89.3278 89.4938 89.8491 89.9837 90.0973 90.1567 90.3360 90.4194 90.6946 90.9524 91.1611 91.4008 91.6776 92.0092 92.0445 92.1621 92.6142 92.8354 93.0955 93.3121 93.4708 93.5690 93.6104 93.9690 94.1972 94.3081 94.5545 94.8040 94.9732 95.1635 95.4053 95.8827 96.0773 96.0968 96.2630 96.4631 96.4948 96.6839 96.9076 97.0415 97.1950 97.4845 97.7520 97.8924 98.1672 98.5065 98.6011 98.8211 99.0517 99.1721 99.2690 99.4116 99.6389 99.7676 100.1324 100.2692 100.5656 100.7024 100.8871 101.0518 101.2581 101.4301 101.6829 101.7409 101.9388 102.0922 102.3159 102.3893 102.7003 103.2159 103.2661 103.5752 103.7735 104.2547 104.3446 104.5272 104.8285 105.2623 105.3246 105.5949 105.8980 106.0815 106.1343 106.5811 106.8920 106.9777 107.4330 107.8779 108.2124 108.4496 108.7232 109.1010 109.1684 109.3615 109.5023 109.6623 109.8419 110.0113 110.2139 110.3798 110.5164 110.7473 111.1394 111.3159 111.4607 111.7053 111.8938 112.0975 112.4871 112.6822 112.7576 112.8580 112.9560 113.4687 113.9022 114.1616 114.2736 114.3884 114.4872 115.0318 115.2005 115.2955 115.4736 115.7556 115.8863 116.2456 116.3584 116.5801 116.7915 116.9580 117.1704 117.3055 117.5050 117.6888 117.7927 118.0241 118.1946 118.3951 118.7087 118.7614 119.4552 119.4958 119.6785 120.0340 120.1738 120.4653 120.6555 120.9635 121.0665 121.2538 121.4273 121.6832 122.1123 122.2548 122.7706 122.9890 123.3011 123.5917 123.9113 124.1706 124.4981 124.7432 124.9818 125.5798 125.8230 126.0557 126.5850 126.7122 126.7895 127.2754 127.5802 128.5100 128.8203 129.4842 130.1500 130.1621 130.6033 131.0359 131.1664 131.4946 132.2068 132.3572 132.5665 132.7619 132.9619 133.0554 133.4876 133.7897 133.8328 134.1912 134.3804 134.7926 134.9587 135.3030 135.4688 135.7908 136.2477 136.4753 136.8252 137.5734 138.0101 138.3859 138.6976 138.8725 139.2515 139.6822 140.1241 140.7124 141.0043 141.5047 141.9267 142.1208 142.5517 143.0459 143.6783 144.0439 144.3756 144.5522 144.7806 145.5662 145.8313 146.0389 146.5630 146.8828 147.0057 147.3400 147.7928 148.0133 148.1234 148.8332 148.9653 149.2712 149.6914 149.8166 149.9976 150.1652 150.4825 150.9474 151.3131 151.5577 152.0142 152.2652 152.3549 152.7289 153.3670 153.6210 154.1882 154.4535 154.4785 154.8625 155.6909 155.9869 156.5336 157.0333 157.1890 157.4759 157.5669 158.0487 158.7053 159.1500 159.5115 159.8442 160.0769 160.4700 160.6962 161.0491 161.1758 162.4295 165.0518 166.5964 168.3481 171.1835 172.1087 174.0392 176.6122 177.6916 178.5739 178.9978 181.5333 182.0833 182.5322 185.1731 188.9402 189.8966 191.2874 195.0272 196.1131 196.5348 200.1163 221.6978 221.8323 222.4359 222.9636 223.4976 223.7021 223.8369 224.1646 225.5844 226.4100 227.7225 227.7578 227.9748 229.0941 230.4224 294.9296 295.0408 296.1638 296.5147 298.1950 298.3666 311.5162 312.4566 313.1551 610.0812 624.3414 625.7084 628.9023 632.0615 632.2808 636.1266 636.6119 641.9014 643.8319 647.4429 647.6655 649.3264 652.3238 697.3706 713.1190 715.1653 905.2782 1199.6855 1202.0225 -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 N 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 H -0.158446 -0.078404 -0.078784 -0.403367 -0.543189 -0.201359 0.278895 -0.131696 -0.322418 0.175008 -0.289147 0.459187 -0.106781 -0.010312 -0.164714 -0.190157 -0.009101 0.081020 0.036952 -0.220420 0.093472 0.103832 0.111803 0.103343 0.114617 0.184406 0.107442 0.086884 0.089671 0.162833 0.163266 0.126367 0.122649 0.108608 0.085584 0.112454 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 N 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 H 17.1584 17.0784 17.0788 8.4034 8.5432 7.2014 5.7211 6.1317 6.3224 5.8250 6.2891 5.5408 6.1068 6.0103 6.1647 6.1902 6.0091 5.9190 5.9630 6.2204 0.9065 0.8962 0.8882 0.8967 0.8854 0.8156 0.8926 0.9131 0.9103 0.8372 0.8367 0.8736 0.8774 0.8914 0.9144 0.8875 17.0000 17.0000 17.0000 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 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 1.0000 -0.1584 -0.0784 -0.0788 -0.4034 -0.5432 -0.2014 0.2789 -0.1317 -0.3224 0.1750 -0.2891 0.4592 -0.1068 -0.0103 -0.1647 -0.1902 -0.0091 0.0810 0.0370 -0.2204 0.0935 0.1038 0.1118 0.1033 0.1146 0.1844 0.1074 0.0869 0.0897 0.1628 0.1633 0.1264 0.1226 0.1086 0.0856 0.1125 1.1202 1.2442 1.2472 2.0764 1.9498 3.2444 3.6824 3.8370 3.9254 3.9958 3.9564 4.0267 3.9633 3.6821 4.0962 4.1053 3.7134 3.8509 3.9242 3.9251 1.0141 1.0053 1.0059 1.0160 1.0151 1.0007 1.0042 1.0029 1.0022 1.0201 0.9988 1.0401 1.0348 0.9994 1.0237 0.9978 1.1202 1.2442 1.2472 2.0764 1.9498 3.2444 3.6824 3.8370 3.9254 3.9958 3.9564 4.0267 3.9633 3.6821 4.0962 4.1053 3.7134 3.8509 3.9242 3.9251 1.0141 1.0053 1.0059 1.0160 1.0151 1.0007 1.0042 1.0029 1.0022 1.0201 0.9988 1.0401 1.0348 0.9994 1.0237 0.9978 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0325 1.0646 1.0811 2.0086 1.7707 0.8922 1.3057 0.9560 0.9019 0.9399 0.8795 0.9148 0.9923 0.9921 0.9945 0.9849 0.9847 0.9789 0.9934 0.9891 0.9958 0.9149 0.9529 0.9834 1.3961 1.4092 1.4700 0.9513 1.4481 0.9636 1.3002 1.3142 0.9684 0.9786 0.9879 0.9780 0 12 1 17 2 18 3 9 4 11 5 6 5 11 5 25 6 7 6 8 6 9 7 10 7 20 7 21 8 22 8 23 8 24 9 12 10 26 10 27 10 28 11 13 12 29 12 30 13 14 13 15 14 18 14 31 15 17 15 32 16 17 16 18 16 19 19 33 19 34 19 35 -0.019757958 -2129.099085415136 -16.77275 18.65782 1.88507 -7.40615 7.19930 -0.20685 13.96851 -10.74560 3.22291 3.73944 9.50491