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:-3.1682,-1.9146,-.0598;-6.1785,-1.1916,-.0492;4.6831,-1.5881,-.2843;6.3897,-.0994,-.2011;-.2437,2.3489,.3611;-1.3358,.3749,.0298;1.0631,.4074,.0263;3.5393,-.8747,-.1511;-2.6732,.7556,.04;2.1854,.9278,.6644;1.2068,-.7595,-.7265;-.2193,1.1469,.1486;3.4166,.3001,.5875;2.4297,-1.3925,-.8173;-3.6474,-.2553,-.0025;-3.1073,2.0814,.0777;5.8279,-1.211,.4277;-4.9992,.0621,-.0008;-4.4592,2.3774,.0778;-5.4174,1.381,.0406;7.5625,.3528,.4557;8.0233,1.6393,-.1848;2.1036,1.8384,1.2428;.3739,-1.1833,-1.2738;4.2568,.7435,1.1028;2.533,-2.2938,-1.4075;-1.1733,-.6192,-.0276;-2.3938,2.8863,.1066;5.5918,-1.0004,1.4804;6.4971,-2.0767,.3873;-4.7701,3.4125,.1085;-6.4714,1.62,.0426;7.3616,.5145,1.522;8.349,-.4093,.3903;7.2772,2.4274,-.0788;8.2377,1.5062,-1.2458;8.9385,1.9785,.2995; 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 1906.2635468874 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 7.254e-06 Time for diagonalization 0.336 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.187 sec Total time needed 0.527 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:-3.1682,-1.9146,-.0598;-6.1785,-1.1916,-.0492;4.6831,-1.5881,-.2843;6.3897,-.0994,-.2011;-.2437,2.3489,.3611;-1.3358,.3749,.0298;1.0631,.4074,.0263;3.5393,-.8747,-.1511;-2.6732,.7556,.04;2.1854,.9278,.6644;1.2068,-.7595,-.7265;-.2193,1.1469,.1486;3.4166,.3001,.5875;2.4297,-1.3925,-.8173;-3.6474,-.2553,-.0025;-3.1073,2.0814,.0777;5.8279,-1.211,.4277;-4.9992,.0621,-.0008;-4.4592,2.3774,.0778;-5.4174,1.381,.0406;7.5625,.3528,.4557;8.0233,1.6393,-.1848;2.1036,1.8384,1.2428;.3739,-1.1833,-1.2738;4.2568,.7435,1.1028;2.533,-2.2938,-1.4075;-1.1733,-.6192,-.0276;-2.3938,2.8863,.1066;5.5918,-1.0004,1.4804;6.4971,-2.0767,.3873;-4.7701,3.4125,.1085;-6.4714,1.62,.0426;7.3616,.5145,1.522;8.349,-.4093,.3903;7.2772,2.4274,-.0788;8.2377,1.5062,-1.2458;8.9385,1.9785,.2995; 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:-3.1682,-1.9146,-.0598;-6.1785,-1.1916,-.0492;4.6831,-1.5881,-.2843;6.3897,-.0994,-.2011;-.2437,2.3489,.3611;-1.3358,.3749,.0298;1.0631,.4074,.0263;3.5393,-.8747,-.1511;-2.6732,.7556,.04;2.1854,.9278,.6644;1.2068,-.7595,-.7265;-.2193,1.1469,.1486;3.4166,.3001,.5875;2.4297,-1.3925,-.8173;-3.6474,-.2553,-.0025;-3.1073,2.0814,.0777;5.8279,-1.211,.4277;-4.9992,.0621,-.0008;-4.4592,2.3774,.0778;-5.4174,1.381,.0406;7.5625,.3528,.4557;8.0233,1.6393,-.1848;2.1036,1.8384,1.2428;.3739,-1.1833,-1.2738;4.2568,.7435,1.1028;2.533,-2.2938,-1.4075;-1.1733,-.6192,-.0276;-2.3938,2.8863,.1066;5.5918,-1.0004,1.4804;6.4971,-2.0767,.3873;-4.7701,3.4125,.1085;-6.4714,1.62,.0426;7.3616,.5145,1.522;8.349,-.4093,.3903;7.2772,2.4274,-.0788;8.2377,1.5062,-1.2458;8.9385,1.9785,.2995; 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 2131 GEPOL Volume 2326.6590 GEPOL Surface-area 1280.5192 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1819.68091226 1906.26354689 -3725.94445914 -6283.73945510 2557.79499596 -0.03324861 -3634.18737611 1814.50646386 2.00285171 88.000006293220 88.000006293220 176.000012586440 -128.533632150021 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 -2765.7306 -2765.5083 -524.5855 -523.7469 -522.9452 -393.8230 -283.1048 -282.3642 -281.8954 -281.8702 -281.7994 -281.7617 -280.8026 -280.1640 -280.1324 -280.0902 -280.0792 -280.0630 -279.9745 -279.8719 -279.8246 -279.1552 -260.9995 -260.7809 -199.8375 -199.6189 -199.5971 -199.5905 -199.3816 -199.3680 -33.2364 -32.1568 -31.4353 -29.5914 -28.2605 -26.9848 -26.7838 -26.2223 -24.5742 -24.0545 -23.7840 -23.4699 -23.2244 -22.0013 -21.1085 -20.0043 -19.8509 -19.7479 -19.5395 -18.5960 -18.2553 -17.8047 -17.1716 -16.8608 -16.7447 -16.4155 -16.0103 -15.7806 -15.3770 -15.1541 -15.0948 -14.8302 -14.6874 -14.6027 -14.4748 -14.3102 -14.0785 -13.7303 -13.2969 -13.2326 -13.0968 -12.9333 -12.8184 -12.6217 -12.3437 -12.2263 -12.0089 -11.9155 -11.7724 -11.6606 -11.2696 -11.1517 -10.2852 -10.0149 -9.6257 -9.2509 -9.0192 -8.5632 0.4625 1.1989 1.4572 1.7324 2.2774 3.3747 3.6938 3.7448 4.0880 4.2328 4.4235 4.4407 4.6194 4.6480 4.8976 5.1096 5.2102 5.3670 5.4341 5.7584 5.7704 5.8457 5.9469 6.0520 6.0736 6.1210 6.3344 6.5397 6.8234 6.9621 7.0764 7.2494 7.2966 7.4210 7.5108 7.7604 7.9090 8.0056 8.1292 8.2241 8.3018 8.3912 8.5951 8.6795 8.7008 8.8777 9.0650 9.1792 9.2309 9.3113 9.3891 9.4165 9.6853 9.9499 10.0843 10.2447 10.2598 10.4032 10.4884 10.7306 10.8632 10.9946 11.1169 11.2368 11.4335 11.4548 11.5628 11.5916 11.6870 11.7869 11.8341 11.9555 12.1251 12.2554 12.3996 12.5272 12.6226 12.7524 12.7902 13.1258 13.2522 13.3484 13.4318 13.4875 13.5633 13.6553 13.8146 13.8970 13.9230 14.0236 14.1969 14.3159 14.3894 14.5430 14.6181 14.7185 14.7948 14.8859 14.9480 15.0095 15.0964 15.4217 15.4517 15.7717 15.8146 15.9232 16.1093 16.3267 16.3274 16.5550 16.7556 16.8230 17.0467 17.2695 17.3847 17.6443 17.7663 17.9263 17.9853 18.0938 18.2044 18.3743 18.4910 18.7655 18.9615 19.1807 19.3639 19.4427 19.5604 19.7113 19.7556 20.0405 20.2114 20.3113 20.3833 20.5669 20.6612 20.7826 21.0289 21.0698 21.1041 21.3535 21.4679 21.8048 21.8496 22.0132 22.2374 22.2961 22.4596 22.6290 22.9281 22.9954 23.2155 23.3469 23.5132 23.7025 23.9548 23.9751 24.1955 24.5066 24.6521 24.6860 24.8261 24.9283 25.1046 25.2205 25.3929 25.5441 25.7018 26.0245 26.1597 26.3328 26.4262 26.5988 26.6549 26.8397 27.0114 27.2367 27.2788 27.5357 27.7496 27.9714 28.3079 28.4506 28.6765 28.9000 28.9890 29.0993 29.3497 29.4797 29.8868 30.0303 30.0710 30.2862 30.5759 30.6826 30.7900 30.8099 30.8589 31.1107 31.2394 31.3773 31.4864 31.7610 32.1091 32.2363 32.4000 32.5997 32.8197 32.9518 33.2658 33.4614 33.6592 33.8428 33.9978 34.2344 34.4174 34.7054 34.9428 35.2817 35.4411 35.6029 35.8257 35.9285 36.0327 36.2271 36.3608 36.4730 36.5488 36.7644 37.3252 37.3680 37.5554 37.6774 38.0009 38.2683 38.4884 38.5989 38.7003 38.8108 38.9861 39.2764 39.4265 39.5990 39.8125 39.9755 40.2140 40.2735 40.2823 40.5682 40.7792 41.0100 41.1915 41.2842 41.4416 41.6690 41.8346 41.9149 42.1462 42.3343 42.5286 42.5919 42.7396 42.9083 42.9894 43.3986 43.6002 43.7037 43.7818 43.9056 44.0616 44.1597 44.6081 44.6164 44.8152 45.3685 45.4929 45.6338 45.9521 46.0172 46.2115 46.7065 46.8449 47.0799 47.1375 47.2508 47.4432 47.6541 47.9658 48.1317 48.3416 48.4781 48.9041 49.1048 49.3245 49.7325 49.9452 49.9807 50.1737 50.3354 50.4864 50.7201 50.9642 51.1407 51.2101 51.3274 51.6249 52.2080 52.4385 52.5796 52.6959 52.8868 52.9927 53.3664 53.4771 53.9040 54.0814 54.3567 54.7146 54.8928 55.2668 55.5040 55.7011 55.9087 56.2551 56.7173 57.1157 57.2433 57.4509 57.5998 57.6271 58.0244 58.1970 58.3252 58.4403 58.4879 58.8356 58.9723 59.0991 59.2556 59.3316 59.5049 59.6741 59.7720 59.9714 60.4737 60.5661 61.1758 61.3074 61.4743 61.6159 61.8055 61.8717 62.3708 62.5600 62.8582 62.9402 63.1935 63.2823 63.3828 63.6088 63.7419 64.0730 64.2827 64.4608 64.6090 64.7698 64.8589 65.4109 65.4378 65.8731 65.9913 66.4582 66.6468 67.0649 67.2201 67.3372 67.5412 67.7711 68.0752 68.7295 68.8989 69.1609 69.5599 69.9255 70.4471 70.6176 70.9997 71.5223 71.7954 71.9447 72.5015 72.6959 72.8412 72.9099 73.4077 73.5422 74.1333 74.5578 74.6844 75.3372 75.6054 75.8514 76.0459 76.1369 76.3976 76.8097 76.9253 77.0647 77.3747 77.4937 77.5798 77.8632 78.1565 78.5518 78.7293 78.8563 78.9738 79.0233 79.4365 79.5517 79.6692 79.8808 79.9342 80.1510 80.3364 80.5200 80.6497 80.9717 81.0698 81.1020 81.2101 81.3877 81.5397 81.6049 81.8665 82.0344 82.1740 82.3364 82.3658 82.4968 82.9218 83.0907 83.2015 83.3932 83.5800 83.6766 83.9793 84.0839 84.2298 84.3385 84.5151 84.6674 85.0100 85.1629 85.3533 85.4648 85.6482 85.8096 85.9107 86.1482 86.2036 86.3884 86.4974 86.7438 86.8178 87.2586 87.2834 87.6111 87.6772 87.7167 88.0045 88.1719 88.3068 88.4549 88.5462 88.6707 88.7691 88.8859 89.1498 89.1877 89.3582 89.4210 89.5902 89.7797 89.8971 90.0456 90.1129 90.3649 90.5372 90.7413 90.9075 91.2366 91.4141 91.5675 91.8356 92.0281 92.2758 92.5765 92.6233 92.7980 92.9946 93.2172 93.4500 93.7731 93.9258 93.9592 94.1791 94.4604 94.5649 94.6893 94.7762 95.0665 95.2444 95.3184 95.4855 95.8314 96.2101 96.3146 96.4830 96.6182 96.8212 97.0422 97.0979 97.2760 97.7422 97.8517 97.9078 98.0270 98.0704 98.1885 98.2847 98.5364 98.7898 99.1560 99.2619 99.5752 99.7969 99.9005 99.9268 100.4239 100.6811 100.7634 100.9658 101.3748 101.5401 101.8410 101.9730 102.2029 102.3154 102.6135 102.7515 102.8924 103.4280 103.5793 103.8098 104.0087 104.2844 104.7888 104.8487 105.2254 105.3459 105.4562 105.6467 105.7419 105.9161 106.1524 106.5025 106.6176 106.9419 107.0651 107.0966 107.3328 107.5870 107.7900 108.0310 108.1258 108.3393 108.5817 108.8464 108.9786 109.3534 109.3995 109.4925 109.6867 109.8925 110.0224 110.1667 110.6603 110.7968 111.2555 111.3883 111.7460 112.0560 112.4383 112.5532 112.5878 113.0346 113.2530 113.4523 113.4986 113.7176 113.8838 114.1476 114.4344 114.7445 115.2813 115.4762 115.5948 115.6494 115.8209 116.0380 116.1035 116.2068 116.4340 116.5293 116.8412 117.0582 117.1535 117.5226 117.6717 118.0276 118.3780 118.4208 118.6350 118.7618 118.8699 118.9951 119.2754 119.7257 119.8234 120.1693 120.4208 120.7993 120.9189 121.0003 121.0418 121.2588 121.6404 121.8309 121.9336 122.2056 122.7332 123.2534 123.3133 123.8197 124.4000 124.5431 125.5304 125.7550 126.0401 126.2405 126.4257 126.9378 127.4997 127.8305 128.0735 128.5292 128.8399 129.1359 129.3112 129.5496 129.6718 130.0604 130.2742 130.5098 130.7579 130.7920 131.0287 131.2963 131.5600 131.7081 132.1006 132.3137 132.7026 132.8818 133.2398 133.7487 133.8616 134.1842 134.6014 134.8048 134.8731 135.5266 135.6376 135.9749 136.4575 136.8360 137.2027 137.8272 138.3062 138.4455 138.6747 138.8437 139.3264 139.5884 139.7803 140.4460 141.3370 141.6307 141.9656 142.1052 143.1636 143.7820 144.0387 144.5770 144.7637 144.9022 145.3028 145.3918 145.6737 146.3833 146.6838 147.1109 147.3007 147.8104 148.0934 148.2993 148.5069 148.6402 148.8472 148.9867 149.0927 149.1968 149.4045 150.2685 150.7395 151.1758 151.4657 151.9968 152.6540 152.8205 152.9433 153.4010 153.7642 154.6262 155.0318 155.3811 155.5926 155.9873 156.6425 156.9616 157.4977 157.7260 157.9475 158.1714 158.7637 159.2372 159.9785 160.7985 161.6079 162.6671 163.2608 164.7179 164.9756 166.1279 167.6863 168.6149 169.2489 169.4953 169.9219 170.5346 172.0193 173.9617 174.2475 175.3983 177.2164 177.3706 178.3390 180.1797 180.7595 184.5362 185.4839 185.8948 187.3359 187.7196 188.7234 189.3021 189.9967 191.8862 193.8602 194.4561 196.3465 199.8677 201.2654 202.4418 206.4810 207.5220 221.0123 221.8647 222.3787 222.7449 224.0810 224.4931 226.7797 227.9133 228.9663 231.0468 294.3173 295.1974 297.3304 299.0007 310.9620 314.3317 609.5799 619.9279 624.8132 629.5438 631.2887 633.1950 634.0983 635.0479 635.2192 636.0828 637.3454 641.5342 644.3596 646.4355 651.3809 657.7810 706.9504 721.1690 903.5992 1198.9481 1206.4996 1211.4127 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 -0.074073 -0.066821 -0.321990 -0.374389 -0.523336 -0.150358 -0.004683 0.308558 0.229606 -0.191687 -0.178645 0.477870 -0.191707 -0.215545 -0.077246 -0.226146 0.107857 0.099436 -0.139572 -0.177580 0.058044 -0.247600 0.143513 0.134040 0.146215 0.144877 0.168771 0.161154 0.124266 0.127538 0.163058 0.146072 0.079909 0.085602 0.084693 0.084239 0.086062 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 17.0741 17.0668 8.3220 8.3744 8.5233 7.1504 6.0047 5.6914 5.7704 6.1917 6.1786 5.5221 6.1917 6.2155 6.0772 6.2261 5.8921 5.9006 6.1396 6.1776 5.9420 6.2476 0.8565 0.8660 0.8538 0.8551 0.8312 0.8388 0.8757 0.8725 0.8369 0.8539 0.9201 0.9144 0.9153 0.9158 0.9139 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 -0.0741 -0.0668 -0.3220 -0.3744 -0.5233 -0.1504 -0.0047 0.3086 0.2296 -0.1917 -0.1786 0.4779 -0.1917 -0.2155 -0.0772 -0.2261 0.1079 0.0994 -0.1396 -0.1776 0.0580 -0.2476 0.1435 0.1340 0.1462 0.1449 0.1688 0.1612 0.1243 0.1275 0.1631 0.1461 0.0799 0.0856 0.0847 0.0842 0.0861 1.2724 1.2519 2.0897 1.8989 1.9761 3.2660 3.5892 3.7957 3.7554 4.0399 4.0212 3.9955 3.9039 3.9997 3.9833 3.9498 3.9724 3.8823 3.9654 4.0018 3.8643 3.9480 1.0250 1.0199 1.0093 1.0100 1.0427 1.0338 0.9783 0.9919 0.9889 1.0044 0.9905 0.9922 1.0036 1.0049 1.0076 1.2724 1.2519 2.0897 1.8989 1.9761 3.2660 3.5892 3.7957 3.7554 4.0399 4.0212 3.9955 3.9039 3.9997 3.9833 3.9498 3.9724 3.8823 3.9654 4.0018 3.8643 3.9480 1.0250 1.0199 1.0093 1.0100 1.0427 1.0338 0.9783 0.9919 0.9889 1.0044 0.9905 0.9922 1.0036 1.0049 1.0076 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1486 1.0948 1.0508 0.9747 0.9668 0.9198 1.8304 1.0689 1.1990 0.9506 1.3747 1.3409 0.9547 1.3120 1.3478 1.2669 1.3549 1.4806 0.9583 1.5190 0.9841 0.9732 0.9877 1.3625 1.4531 0.9499 0.9954 0.9754 1.3819 1.4378 0.9793 0.9777 0.9702 0.9780 0.9816 0.9901 0.9903 0.9861 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 -0.015220226 -1819.696132483830 56.55004 -55.03135 1.51869 12.99924 -13.68485 -0.68561 2.45521 -1.68483 0.77037 1.83574 4.66609