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 37 38 39 40 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 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 5 5 5 5 5 5 5 261.61899999999986 AuxInfo=1/0/N:17,15,10,19,11,16,14,13,18,8,9,5,7,12,6,1,4,3,2/CRV:6.3,7.3,8.3,11.3,13.3,14.3,15.3,18.1/rA:41nClOO1NCC3C3CC3CCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s6;s5;s7;s3s4;s7;s9;s9;s13s14;s11;s1s12;s2;s5;s8;s8;s10;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:1.6922,2.7557,1.0648;-2.9825,-.5639,.6088;-1.4732,2.1989,.299;-.4482,.2651,-.304;-1.4988,-.1557,-1.2415;.776,-.4726,-.3277;.8961,-1.6438,.4358;-2.9167,-.0407,-.6849;1.8389,-.0226,-1.122;-1.434,.5557,-2.5884;-.1989,-2.1533,1.3336;-.5833,1.3903,.448;2.0856,-2.3596,.3771;3.0121,-.7724,-1.1498;1.7941,1.2278,-1.9545;3.1383,-1.9337,-.4131;-.9396,-3.3518,.7439;.4374,1.5874,1.562;-4.1849,-.2709,1.2602;-1.3007,-1.2168,-1.4112;-3.254,.9998,-.7104;-3.5687,-.608,-1.3682;-1.5329,1.634,-2.4706;-2.2446,.2114,-3.233;-.5007,.3453,-3.1062;.248,-2.4499,2.2862;-.9177,-1.3683,1.555;2.1883,-3.258,.9745;3.8397,-.427,-1.7578;.9281,1.8529,-1.764;2.6774,1.8366,-1.766;1.7941,.978,-3.0172;4.0606,-2.4991,-.4427;-.2615,-4.1827,.5469;-1.4299,-3.0958,-.1942;-1.7108,-3.7022,1.4295;-.0862,2.0192,2.4119;.9423,.6765,1.8709;-5.0535,-.7079,.751;-4.3491,.8096,1.3458;-4.1323,-.6926,2.2633; 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 1175 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 908 ENuc 1730.9990595219 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 2.795e-06 Time for diagonalization 0.186 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.209 sec Total time needed 0.426 sec 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 261.61899999999986 AuxInfo=1/0/N:17,15,10,19,11,16,14,13,18,8,9,5,7,12,6,1,4,3,2/CRV:6.3,7.3,8.3,11.3,13.3,14.3,15.3,18.1/rA:41nClOO1NCC3C3CC3CCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s6;s5;s7;s3s4;s7;s9;s9;s13s14;s11;s1s12;s2;s5;s8;s8;s10;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:1.6922,2.7557,1.0648;-2.9825,-.5639,.6088;-1.4732,2.1989,.299;-.4482,.2651,-.304;-1.4988,-.1557,-1.2415;.776,-.4726,-.3277;.8961,-1.6438,.4358;-2.9167,-.0407,-.6849;1.8389,-.0226,-1.122;-1.434,.5557,-2.5884;-.1989,-2.1533,1.3336;-.5833,1.3903,.448;2.0856,-2.3596,.3771;3.0121,-.7724,-1.1498;1.7941,1.2278,-1.9545;3.1383,-1.9337,-.4131;-.9396,-3.3518,.7439;.4374,1.5874,1.562;-4.1849,-.2709,1.2602;-1.3007,-1.2168,-1.4112;-3.254,.9998,-.7104;-3.5687,-.608,-1.3682;-1.5329,1.634,-2.4706;-2.2446,.2114,-3.233;-.5007,.3453,-3.1062;.248,-2.4499,2.2862;-.9177,-1.3683,1.555;2.1883,-3.258,.9745;3.8397,-.427,-1.7578;.9281,1.8529,-1.764;2.6774,1.8366,-1.766;1.7941,.978,-3.0172;4.0606,-2.4991,-.4427;-.2615,-4.1827,.5469;-1.4299,-3.0958,-.1942;-1.7108,-3.7022,1.4295;-.0862,2.0192,2.4119;.9423,.6765,1.8709;-5.0535,-.7079,.751;-4.3491,.8096,1.3458;-4.1323,-.6926,2.2633; 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 4 261.61899999999986 AuxInfo=1/0/N:17,15,10,19,11,16,14,13,18,8,9,5,7,12,6,1,4,3,2/CRV:6.3,7.3,8.3,11.3,13.3,14.3,15.3,18.1/rA:41nClOO1NCC3C3CC3CCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5;s6;s5;s7;s3s4;s7;s9;s9;s13s14;s11;s1s12;s2;s5;s8;s8;s10;s10;s10;s11;s11;s13;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:1.6922,2.7557,1.0648;-2.9825,-.5639,.6088;-1.4732,2.1989,.299;-.4482,.2651,-.304;-1.4988,-.1557,-1.2415;.776,-.4726,-.3277;.8961,-1.6438,.4358;-2.9167,-.0407,-.6849;1.8389,-.0226,-1.122;-1.434,.5557,-2.5884;-.1989,-2.1533,1.3336;-.5833,1.3903,.448;2.0856,-2.3596,.3771;3.0121,-.7724,-1.1498;1.7941,1.2278,-1.9545;3.1383,-1.9337,-.4131;-.9396,-3.3518,.7439;.4374,1.5874,1.562;-4.1849,-.2709,1.2602;-1.3007,-1.2168,-1.4112;-3.254,.9998,-.7104;-3.5687,-.608,-1.3682;-1.5329,1.634,-2.4706;-2.2446,.2114,-3.233;-.5007,.3453,-3.1062;.248,-2.4499,2.2862;-.9177,-1.3683,1.555;2.1883,-3.258,.9745;3.8397,-.427,-1.7578;.9281,1.8529,-1.764;2.6774,1.8366,-1.766;1.7941,.978,-3.0172;4.0606,-2.4991,-.4427;-.2615,-4.1827,.5469;-1.4299,-3.0958,-.1942;-1.7108,-3.7022,1.4295;-.0862,2.0192,2.4119;.9423,.6765,1.8709;-5.0535,-.7079,.751;-4.3491,.8096,1.3458;-4.1323,-.6926,2.2633; -1250.33196966 1730.99905952 -2981.33102918 -5149.78763844 2168.45660926 -2496.41961689 1246.08764723 2.00340612 76.000187602173 76.000187602173 152.000375204347 -99.071900456900 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2764.8509 -523.5553 -522.3774 -393.3736 -282.5648 -281.2955 -280.9914 -280.8620 -280.8564 -280.7283 -280.2204 -280.1188 -279.8582 -279.7251 -279.7104 -279.6072 -279.4904 -279.4842 -279.3618 -260.1146 -198.9599 -198.7086 -198.7035 -31.8445 -31.5658 -29.1675 -26.7713 -26.4784 -25.0291 -24.8582 -23.9952 -23.0203 -22.6139 -22.2029 -21.8900 -20.7160 -20.4751 -20.1308 -19.5627 -18.6253 -17.7396 -17.3410 -16.5197 -16.4174 -16.0205 -15.9589 -15.6235 -15.3408 -15.0283 -14.8692 -14.5852 -14.3936 -14.3407 -14.1948 -14.0613 -13.8153 -13.7586 -13.5023 -13.3218 -13.2850 -12.8288 -12.7460 -12.5308 -12.3292 -12.2244 -12.0348 -11.8085 -11.6554 -11.3581 -10.9496 -10.6494 -9.8840 -9.6899 -9.3382 -9.0974 -8.9816 1.3451 1.5633 1.9720 2.9723 3.2515 3.4446 3.4976 3.8081 4.0297 4.2547 4.3861 4.4621 4.7898 4.8604 4.9131 4.9489 5.1269 5.2755 5.3898 5.5685 5.7566 5.7843 5.9009 5.9650 6.2110 6.3302 6.4145 6.5692 6.7016 6.9234 6.9962 7.0702 7.2133 7.2595 7.3699 7.4528 7.8744 7.9535 8.0861 8.1908 8.3714 8.6924 8.7142 8.7615 9.0856 9.2092 9.4557 9.4999 9.6081 9.7881 9.8632 10.1354 10.1946 10.3574 10.5533 10.6377 10.7661 11.0399 11.0867 11.1951 11.4086 11.6140 11.7204 11.7804 11.8505 12.0646 12.1473 12.2658 12.3909 12.5094 12.7009 12.7252 12.9289 13.0303 13.1377 13.2968 13.3216 13.4782 13.5812 13.6433 13.7125 13.8767 13.9498 14.0885 14.1585 14.3226 14.3824 14.5087 14.5815 14.6519 14.8150 14.8510 14.9224 15.0174 15.1125 15.1737 15.3744 15.3975 15.5459 15.6280 15.7466 15.9713 16.2498 16.3329 16.4300 16.5694 16.7542 16.8105 17.0016 17.0391 17.2184 17.5248 17.8006 17.8929 17.9899 18.0242 18.2807 18.5525 18.8139 19.0917 19.1285 19.2632 19.6681 19.7726 19.8726 20.0932 20.3443 20.4778 20.6124 20.8611 21.1158 21.1778 21.2016 21.4380 21.8263 21.9871 22.1407 22.5178 22.5988 22.6472 22.9794 23.1862 23.3680 23.3986 23.6676 23.9865 24.1839 24.3077 24.3772 24.5392 24.7809 24.9646 25.3060 25.4146 25.5523 25.7290 25.8583 26.0489 26.1589 26.1998 26.5888 26.7279 26.8013 27.0319 27.1966 27.3309 27.5217 27.8294 27.9850 28.2082 28.3453 28.4421 28.6906 28.7336 29.0782 29.2262 29.4383 29.4986 29.5788 29.8369 29.9940 30.1281 30.2015 30.3773 30.4891 30.7524 30.9440 31.0322 31.3584 31.4098 31.5506 31.7670 32.0823 32.1306 32.2231 32.3566 32.5091 32.7151 32.8129 32.8586 33.1940 33.3751 33.6374 33.6957 33.9685 34.0905 34.2612 34.3910 34.6897 34.9715 35.0145 35.3561 35.4457 35.5091 35.8356 36.0511 36.2464 36.4964 36.7323 36.8055 36.9152 37.0485 37.2060 37.3892 37.5892 37.6621 37.9229 38.1229 38.1640 38.5344 38.5976 38.9388 39.0123 39.0945 39.2727 39.5119 39.6015 39.7611 40.0161 40.2668 40.4904 40.6045 40.6461 40.7572 40.9849 41.0715 41.3041 41.4976 41.6489 41.7481 41.9409 42.1011 42.3463 42.4971 42.5042 42.8650 42.9410 43.0679 43.1556 43.4049 43.4930 43.5964 43.9314 44.0107 44.1683 44.4142 44.5431 44.7573 44.9406 44.9562 45.0651 45.3152 45.4842 45.5205 45.9403 46.0348 46.3458 46.3692 46.6438 47.0896 47.2248 47.3990 47.6454 47.8688 48.0157 48.3414 48.4456 48.6503 48.7211 49.0444 49.1582 49.4059 49.6156 49.9151 50.2729 50.5071 50.7018 50.7765 51.1523 51.6234 51.9321 52.2006 52.2501 52.7624 52.8497 53.3566 53.5268 53.8670 53.9645 54.0798 54.4681 54.7674 54.8742 55.2487 55.7560 55.8907 56.1408 56.3116 56.4964 57.0209 57.2967 57.8475 57.9484 58.0514 58.4560 58.7185 58.9546 59.1143 59.2832 59.4964 59.7913 60.1398 60.3897 60.4653 60.7644 60.8942 61.0518 61.4052 61.8307 61.9907 62.3607 62.6878 62.8953 62.9561 63.1119 63.3282 63.5525 64.0289 64.4120 64.5032 64.7669 65.1618 65.3825 65.7526 66.0731 66.2011 66.5788 66.6355 67.0506 67.4483 67.8618 67.9112 68.1835 68.5510 69.0468 69.4420 69.4521 70.3926 70.5672 70.6850 71.1918 71.3530 71.6451 71.7913 72.0627 72.2680 72.6157 72.7905 72.9173 73.3070 73.6092 73.7280 73.9782 74.1420 74.6817 74.9062 75.0107 75.2857 75.5814 75.8001 75.9757 76.1084 76.7061 76.8428 76.8518 77.1223 77.3165 77.3332 77.5449 78.0535 78.2055 78.3823 78.6595 78.9034 78.9789 79.1144 79.2236 79.4124 79.5211 79.6795 79.8761 80.1448 80.2858 80.5335 80.7435 81.0591 81.2636 81.5279 81.6563 81.9225 82.0201 82.0559 82.1931 82.4325 82.6239 82.6907 82.8487 82.9176 83.0885 83.2302 83.3370 83.5614 83.9707 84.0695 84.2571 84.5421 84.6737 84.8459 85.0135 85.2591 85.3752 85.4203 85.7354 85.8635 86.1132 86.2053 86.3386 86.5430 86.6532 86.8700 87.0217 87.1865 87.2360 87.6302 87.7084 87.8089 87.9574 88.1392 88.3781 88.5208 88.6565 89.0046 89.2038 89.3268 89.5835 89.7735 89.9684 90.0649 90.1624 90.3280 90.5647 90.5967 90.8409 91.0929 91.1352 91.1944 91.5468 91.6784 91.7939 92.0470 92.2861 92.5041 92.6950 92.8822 92.9835 93.1138 93.3269 93.3579 93.6051 93.8369 93.8563 94.0681 94.2547 94.4441 94.6739 94.9063 95.0322 95.1093 95.6030 95.7733 95.8862 96.2173 96.3677 96.5950 96.6166 96.9096 97.1105 97.2310 97.2810 97.5427 97.6440 97.8942 98.1893 98.3600 98.4509 98.8544 98.8823 98.9543 99.1160 99.2739 99.4162 99.6011 99.6374 99.9835 100.1637 100.2502 100.4527 100.5856 100.7362 100.9814 101.0383 101.4032 101.5749 101.7592 101.9176 102.0852 102.2677 102.4447 102.6971 102.9175 103.0050 103.1526 103.3641 103.7506 103.8236 104.0359 104.2592 104.4688 104.8203 104.9504 105.0862 105.3928 105.5035 105.6965 105.8994 106.1430 106.2695 106.4006 106.5279 106.8369 107.1113 107.2539 107.6150 107.6900 108.0011 108.1298 108.3047 108.6637 108.7575 109.2187 109.3359 109.5053 109.6092 109.8224 109.8605 110.0404 110.3134 110.4463 110.9011 110.9599 111.1407 111.4337 111.6042 111.9608 112.1719 112.2729 112.3006 112.5485 112.6160 112.6933 113.0689 113.1577 113.4562 113.6270 113.8238 113.9227 114.2624 114.3737 114.3892 114.5921 114.7423 114.8855 115.1387 115.2931 115.5112 115.6479 115.8219 116.0576 116.1603 116.3817 116.6267 116.7506 116.8796 116.9777 117.0438 117.3178 117.4102 117.7648 117.8429 117.9857 118.1343 118.3709 118.5139 118.8657 118.9226 119.0037 119.2952 119.4500 119.7538 119.9679 120.2949 120.3728 120.4558 120.6523 120.8265 121.0523 121.2737 121.4484 121.4993 121.9619 122.1879 122.5532 122.5877 122.8219 123.3414 123.5271 123.8344 124.0452 124.3574 124.4576 124.9608 125.0963 125.3843 125.6765 126.0616 126.2908 126.6622 126.9826 127.0663 127.3715 127.8668 128.2191 128.5046 128.6510 129.0024 129.2195 129.3741 130.0150 130.2807 130.3745 130.7213 130.9522 131.2425 131.5808 131.7608 131.9626 132.3458 132.4816 132.6782 132.9130 133.0975 133.4613 133.9208 134.2671 134.5593 134.6335 134.8603 135.1944 135.3179 135.3480 135.8579 135.9633 136.3925 136.6429 136.9714 137.1508 137.3867 137.7802 138.3671 138.8255 138.9792 139.3171 139.5128 139.7631 140.4355 140.5060 140.7979 141.2733 141.6119 141.7008 142.1150 142.6135 142.7915 143.2787 143.6419 143.9963 144.1313 144.2255 144.4699 144.9182 145.0495 145.3026 145.8398 145.9468 146.1870 146.3231 146.7648 146.9882 147.1932 147.2475 147.5874 148.1231 148.2120 148.4093 148.8929 149.0659 149.0826 149.3113 149.4439 149.7478 149.9138 150.2140 150.3945 150.6707 150.8912 151.2495 151.3705 151.7731 151.8924 152.1937 152.6259 152.8594 153.1748 153.6580 153.7092 154.3644 154.7996 155.0976 155.3551 155.5363 155.7255 155.9120 156.1689 156.4553 157.1816 157.4173 157.8642 158.0338 158.5733 158.7273 158.7911 158.9505 159.4757 160.0883 160.1920 160.4406 161.0933 161.8464 162.2523 163.4043 164.9528 166.2677 166.5302 167.0519 167.9101 169.7353 170.2646 171.2695 172.6042 175.2600 175.5285 177.2184 178.7513 180.8274 180.9520 183.8054 188.3833 189.5815 190.3790 192.1321 194.2267 197.6096 198.3085 203.4674 205.6295 223.6416 224.3917 226.3263 226.7068 228.6288 296.8302 298.4101 311.5900 622.1037 630.7205 633.3366 633.7547 635.6251 636.2806 636.8751 640.2847 642.7422 644.6297 645.6680 647.2551 648.7331 649.5442 657.8480 701.3011 907.8292 1202.0156 1209.7814 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.129524 -0.317935 -0.389165 0.040614 0.067281 0.099109 -0.124489 -0.002063 -0.159779 -0.318418 -0.184682 0.222451 -0.030156 -0.058944 -0.342276 -0.158591 -0.243268 -0.082080 -0.116676 0.087475 0.106706 0.080311 0.109695 0.095190 0.101208 0.091579 0.089284 0.113614 0.110669 0.108667 0.112807 0.111957 0.124710 0.080722 0.077406 0.086987 0.140615 0.124879 0.082872 0.097360 0.093879 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 17.1295 8.3179 8.3892 6.9594 5.9327 5.9009 6.1245 6.0021 6.1598 6.3184 6.1847 5.7775 6.0302 6.0589 6.3423 6.1586 6.2433 6.0821 6.1167 0.9125 0.8933 0.9197 0.8903 0.9048 0.8988 0.9084 0.9107 0.8864 0.8893 0.8913 0.8872 0.8880 0.8753 0.9193 0.9226 0.9130 0.8594 0.8751 0.9171 0.9026 0.9061 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1295 -0.3179 -0.3892 0.0406 0.0673 0.0991 -0.1245 -0.0021 -0.1598 -0.3184 -0.1847 0.2225 -0.0302 -0.0589 -0.3423 -0.1586 -0.2433 -0.0821 -0.1167 0.0875 0.1067 0.0803 0.1097 0.0952 0.1012 0.0916 0.0893 0.1136 0.1107 0.1087 0.1128 0.1120 0.1247 0.0807 0.0774 0.0870 0.1406 0.1249 0.0829 0.0974 0.0939 1.1451 1.9709 2.1118 2.8398 3.8404 3.6848 3.8338 3.8716 3.8481 3.9540 3.8431 4.1991 3.8436 3.9079 3.9506 4.0317 3.9327 4.0060 3.9390 0.9963 1.0064 0.9969 1.0120 1.0102 0.9966 0.9977 1.0484 1.0050 1.0058 1.0024 1.0021 0.9911 1.0015 1.0079 1.0092 1.0078 1.0057 1.0114 0.9889 0.9935 0.9959 1.1451 1.9709 2.1118 2.8398 3.8404 3.6848 3.8338 3.8716 3.8481 3.9540 3.8431 4.1991 3.8436 3.9079 3.9506 4.0317 3.9327 4.0060 3.9390 0.9963 1.0064 0.9969 1.0120 1.0102 0.9966 0.9977 1.0484 1.0050 1.0058 1.0024 1.0021 0.9911 1.0015 1.0079 1.0092 1.0078 1.0057 1.0114 0.9889 0.9935 0.9959 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0278 0.9626 0.9650 1.9573 0.8747 0.8479 1.1858 0.9387 0.9331 0.9993 1.3929 1.4110 0.9154 1.4048 0.9897 0.9721 1.4220 0.8995 1.0050 0.9909 0.9844 0.9277 0.9979 1.0234 0.9734 1.4413 0.9601 1.4498 0.9683 1.0244 0.9916 0.9892 0.9751 0.9964 0.9885 0.9963 0.9798 0.9889 0.9808 0.9813 0.9873 0 17 1 7 1 18 2 11 3 4 3 5 3 11 4 7 4 9 4 19 5 6 5 8 6 10 6 12 7 20 7 21 8 13 8 14 9 22 9 23 9 24 10 16 10 25 10 26 11 17 12 15 12 27 13 15 13 28 14 29 14 30 14 31 15 32 16 33 16 34 16 35 17 36 17 37 18 38 18 39 18 40 -0.024973639 -1250.356943296885 -14.84233 14.72546 -0.11687 -16.64627 15.40339 -1.24288 -7.01962 6.77790 -0.24173 1.27155 3.23203