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 Cl Cl O O N 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 1 1 2 2 3 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 5 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.712,-2.2693,-1.6751;3.9025,2.509,-.5733;.327,-1.9265,.7829;-2.1448,-.1847,2.578;-1.9259,-.4551,.338;-1.509,2.8437,1.0267;-2.647,.7411,-.0634;-2.5141,.9182,-1.6017;-4.1152,.6977,.374;-3.2549,-.1658,-2.3802;-1.061,1.0118,-2.0686;-1.6368,-.7384,1.6301;-.6135,-1.8588,1.8375;-2.01,1.9162,.5691;-1.3058,-3.2068,1.9123;1.1404,-.8734,.5563;1.8964,-.9208,-.6171;1.2528,.2475,1.3704;2.7519,.1067,-.9629;2.0991,1.2905,1.0236;2.8492,1.2144,-.1346;-2.9944,1.8765,-1.8205;-1.3826,-.9171,-.3735;-4.2016,.749,1.4554;-4.6617,1.537,-.0566;-4.5754,-.2292,.0376;-2.8787,-1.1664,-2.1582;-4.3266,-.1622,-2.1889;-3.1179,-.0053,-3.4495;-.5453,.0488,-2.0464;-1.0329,1.3487,-3.1045;-.4744,1.7171,-1.4801;-.1162,-1.6557,2.7924;-1.823,-3.4412,.9821;-2.0371,-3.1984,2.7189;-.5837,-3.9965,2.114;.6734,.3472,2.2779;3.326,.046,-1.8765;2.1576,2.1628,1.6584; 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 1231 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 925 ENuc 2061.0547616773 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 7.203e-06 Time for diagonalization 0.361 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.197 sec Total time needed 0.561 sec 17 17 8 8 7 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 1 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.712,-2.2693,-1.6751;3.9025,2.509,-.5733;.327,-1.9265,.7829;-2.1448,-.1847,2.578;-1.9259,-.4551,.338;-1.5089,2.8437,1.0267;-2.647,.7411,-.0634;-2.5141,.9182,-1.6017;-4.1152,.6977,.374;-3.2549,-.1658,-2.3802;-1.061,1.0118,-2.0686;-1.6368,-.7384,1.6301;-.6135,-1.8588,1.8375;-2.01,1.9162,.5691;-1.3058,-3.2068,1.9123;1.1404,-.8734,.5563;1.8964,-.9208,-.6171;1.2528,.2475,1.3704;2.7519,.1067,-.9629;2.0991,1.2905,1.0236;2.8492,1.2144,-.1346;-2.9944,1.8765,-1.8205;-1.3826,-.9171,-.3735;-4.2016,.749,1.4554;-4.6617,1.537,-.0566;-4.5754,-.2292,.0376;-2.8787,-1.1664,-2.1582;-4.3266,-.1622,-2.1889;-3.1179,-.0053,-3.4495;-.5453,.0488,-2.0464;-1.0329,1.3487,-3.1045;-.4744,1.7171,-1.4801;-.1162,-1.6557,2.7924;-1.823,-3.4412,.9821;-2.0371,-3.1984,2.7189;-.5837,-3.9965,2.114;.6734,.3472,2.2779;3.326,.046,-1.8765;2.1576,2.1628,1.6584; 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 4 311.0786999999998 AuxInfo=1/0/N:10,11,15,9,20,18,19,14,8,13,21,17,16,12,7,2,1,6,5,4,3/E:(1,2)/CRV:5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3,18.1,20.1/rA:39nClClOO1NN1CCCCCC3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s8;s4s5;s3s12;s6s7;s13;s3;s1s16;s16;s17;s18;s2s19s20;s8;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s15;s15;s18;s19;s20;/rC:1.712,-2.2693,-1.6751;3.9025,2.509,-.5733;.327,-1.9265,.7829;-2.1448,-.1847,2.578;-1.9259,-.4551,.338;-1.509,2.8437,1.0267;-2.647,.7411,-.0634;-2.5141,.9182,-1.6017;-4.1152,.6977,.374;-3.2549,-.1658,-2.3802;-1.061,1.0118,-2.0686;-1.6368,-.7384,1.6301;-.6135,-1.8588,1.8375;-2.01,1.9162,.5691;-1.3058,-3.2068,1.9123;1.1404,-.8734,.5563;1.8964,-.9208,-.6171;1.2528,.2475,1.3704;2.7519,.1067,-.9629;2.0991,1.2905,1.0236;2.8492,1.2144,-.1346;-2.9944,1.8765,-1.8205;-1.3826,-.9171,-.3735;-4.2016,.749,1.4554;-4.6617,1.537,-.0566;-4.5754,-.2292,.0376;-2.8787,-1.1664,-2.1582;-4.3266,-.1622,-2.1889;-3.1179,-.0053,-3.4495;-.5453,.0488,-2.0464;-1.0329,1.3487,-3.1045;-.4744,1.7171,-1.4801;-.1162,-1.6557,2.7924;-1.823,-3.4412,.9821;-2.0371,-3.1984,2.7189;-.5837,-3.9965,2.114;.6734,.3472,2.2779;3.326,.046,-1.8765;2.1576,2.1628,1.6584; -1762.88970423 2061.05476168 -3823.94446591 -6513.89807676 2689.95361086 -3520.79084826 1757.90114403 2.00283779 86.000240897078 86.000240897078 172.000481794156 -124.081752858504 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5595 -2765.3248 -525.0093 -522.9484 -393.7657 -392.4054 -282.9523 -282.5096 -282.1865 -282.0899 -281.8388 -281.6922 -280.7411 -280.6421 -280.5653 -280.4144 -280.3980 -280.0582 -279.9435 -279.9156 -279.8035 -260.8256 -260.5949 -199.6653 -199.4331 -199.4275 -199.4120 -199.1922 -199.1862 -33.4006 -32.1823 -29.4888 -28.2715 -27.8377 -27.2832 -26.1782 -25.9986 -25.1405 -24.2565 -23.9297 -23.0764 -22.5352 -21.8066 -21.3850 -20.4057 -19.8689 -19.6648 -19.4054 -18.5433 -18.0904 -17.1301 -16.8133 -16.3646 -15.9331 -15.8463 -15.5655 -15.4572 -15.2647 -14.9973 -14.9026 -14.6742 -14.3217 -14.0228 -13.9458 -13.8861 -13.7294 -13.6188 -13.5941 -13.4410 -13.1661 -13.0444 -12.8365 -12.6810 -12.4942 -12.3824 -12.2514 -12.1833 -11.8157 -11.5518 -11.4802 -11.3952 -11.2403 -10.4110 -10.0551 -9.6937 -8.7286 0.8950 1.3724 2.0343 2.3692 2.4611 2.9161 3.1450 3.2728 3.4666 3.5829 3.8359 4.0929 4.1781 4.1998 4.2897 4.6169 4.8684 4.9029 5.0169 5.1787 5.2808 5.4338 5.5263 5.5700 5.6507 5.7921 5.9773 6.0779 6.1222 6.1894 6.3251 6.6451 6.6815 6.8959 6.9780 7.3387 7.6572 7.7777 7.8254 8.0265 8.0614 8.2629 8.4061 8.4866 8.5749 8.7408 8.8876 9.0368 9.1432 9.2111 9.2803 9.5473 9.7302 9.8274 9.9368 10.0703 10.1813 10.2674 10.3937 10.6349 10.7584 10.9714 11.0817 11.1905 11.4415 11.4864 11.6157 11.7291 11.8335 11.8959 11.9766 12.0386 12.2594 12.3541 12.4874 12.6594 12.8091 12.9185 12.9863 13.0919 13.1589 13.2077 13.2565 13.3796 13.5433 13.5659 13.7256 13.7626 13.9655 13.9708 14.0397 14.1687 14.2616 14.3270 14.4091 14.5208 14.5778 14.6968 14.7673 15.0988 15.1315 15.2806 15.3279 15.4659 15.6515 15.7839 15.9527 16.0887 16.2733 16.3026 16.5535 16.8638 16.9977 17.1758 17.3041 17.3882 17.5478 17.7310 17.8551 18.0986 18.1895 18.3630 18.4640 18.6229 18.7753 18.8795 19.0943 19.2606 19.5129 19.7687 19.8962 20.1105 20.1408 20.3308 20.6060 20.8082 20.8936 21.1366 21.1608 21.4219 21.5824 21.6910 22.0648 22.1869 22.3734 22.4792 22.6239 22.9136 23.0431 23.1656 23.3547 23.4894 23.5921 23.7593 24.0216 24.1876 24.2432 24.5699 24.6615 24.9560 25.0671 25.2313 25.5902 25.8369 25.8519 25.9873 26.0776 26.3453 26.4414 26.6582 26.9016 27.1588 27.3954 27.5777 27.7687 27.8920 28.0134 28.2265 28.3221 28.5483 28.6916 28.8455 29.0453 29.1178 29.2861 29.3824 29.4258 29.7309 29.9291 30.1101 30.1585 30.4095 30.5806 30.6847 31.0159 31.1215 31.2029 31.3901 31.5929 31.8613 31.9995 32.2900 32.5067 32.6521 32.8013 32.9944 33.1301 33.3677 33.5372 33.6390 33.7287 34.1233 34.3448 34.5422 34.6963 34.8744 35.0990 35.3722 35.4850 35.6726 35.7837 35.9856 36.1990 36.2995 36.4150 36.6236 36.7510 37.2175 37.3706 37.4894 37.5647 37.6383 37.8553 38.0370 38.2213 38.2997 38.4648 38.6403 38.9023 38.9559 39.1620 39.3111 39.4685 39.6758 39.7795 39.8211 40.1375 40.3200 40.5424 40.6293 40.9617 41.0904 41.3810 41.4275 41.5841 41.8606 42.0491 42.0964 42.4139 42.6465 42.7190 42.7868 43.0607 43.0763 43.3018 43.5654 43.6692 44.0133 44.0946 44.1630 44.1749 44.3876 44.6149 44.7532 44.9409 45.0251 45.2282 45.5321 45.6282 45.7833 45.8282 46.0443 46.2502 46.4366 46.6774 46.7660 47.1504 47.4016 47.4944 47.8314 48.0141 48.0730 48.4309 48.7420 48.9118 48.9944 49.5754 49.6674 50.2457 50.6202 50.7211 50.7862 50.9591 51.1789 51.4569 51.5325 51.5807 51.7343 51.7998 52.1676 52.4164 52.5909 52.7555 53.0150 53.1137 53.1923 53.4143 53.6049 54.2084 54.3438 54.5768 54.8306 55.0936 55.3843 55.4981 56.0015 56.4558 56.6180 56.9072 57.2586 57.3335 57.4886 57.8318 57.8980 58.1088 58.3247 58.4886 58.9004 59.0714 59.1639 59.1811 59.5508 59.7039 59.8046 59.8690 60.0028 60.2968 60.7454 61.0028 61.0727 61.4275 61.5371 61.9685 62.0010 62.4171 62.5745 62.9629 63.0296 63.3233 63.5802 63.7298 63.9658 64.1228 64.3971 64.6799 64.7726 65.1186 65.4267 65.4878 65.6354 65.8574 66.1150 66.2539 66.8615 67.0208 67.1505 67.4062 67.8236 68.2695 68.6636 68.7316 68.9435 69.1454 69.5786 69.6451 69.9241 70.1702 70.6016 71.0023 71.3505 71.6061 71.9299 72.4973 72.5732 72.7134 73.0331 73.4806 73.6143 73.7641 73.9760 74.3108 74.4926 75.0794 75.5250 75.5593 75.9095 76.0803 76.3149 76.5386 76.8669 76.8867 77.1531 77.5984 77.6294 77.8368 78.2052 78.4170 78.4939 78.6452 78.9451 78.9718 79.0548 79.2300 79.3711 79.5706 79.6505 79.9354 80.1066 80.2342 80.2678 80.6114 80.7506 81.0544 81.2197 81.3203 81.5139 81.7816 81.8474 81.9579 82.3096 82.3934 82.6175 82.7459 83.0267 83.0560 83.2989 83.3604 83.5774 83.7224 83.7953 83.8847 84.1411 84.1768 84.7789 84.9357 85.0126 85.2488 85.2943 85.4999 85.6423 85.8818 85.9183 86.1751 86.3204 86.5547 86.6783 86.8487 87.4034 87.4827 87.5803 87.7286 87.9716 88.1282 88.3763 88.5714 88.6500 88.7686 88.9222 89.1396 89.3637 89.4239 89.6664 89.8793 90.0367 90.2342 90.2933 90.4835 90.6324 90.9007 90.9747 91.2282 91.2970 91.6265 91.6675 91.9619 92.1949 92.4142 92.4548 92.6027 92.8016 92.9445 93.3039 93.5222 93.6810 93.7436 93.8459 94.0933 94.1612 94.2914 94.4075 94.7841 95.0483 95.1370 95.3095 95.4750 95.6632 95.7765 95.9116 96.1984 96.2613 96.4828 96.6218 96.7618 96.8222 97.2344 97.3118 97.5770 97.6239 97.8493 97.9130 98.2280 98.3664 98.5363 98.8134 98.9790 99.1687 99.4789 99.5548 99.6548 99.8723 100.1742 100.3271 100.6984 100.8413 100.9985 101.1044 101.3632 101.6173 101.7872 101.9575 102.1753 102.3817 102.4627 103.1073 103.1708 103.3557 103.5937 103.7663 104.0753 104.3243 104.5105 104.8956 105.2630 105.3350 105.5638 105.6660 105.9767 106.0452 106.2861 106.5348 106.8021 106.9915 107.2961 107.4394 107.8713 108.1659 108.2600 108.3784 108.4697 108.4883 108.8339 109.1080 109.5850 109.6843 109.9137 109.9961 110.0576 110.6034 110.7922 110.8383 110.9530 111.1259 111.1929 111.3365 111.6400 112.0055 112.1473 112.4643 112.5327 112.8264 112.9548 113.0504 113.2904 113.4694 113.7446 113.9449 114.1677 114.4080 114.4575 114.5338 114.7991 115.0304 115.1912 115.3029 115.5308 115.5823 115.7131 115.8481 116.2065 116.4936 116.5820 116.9315 117.0493 117.2259 117.4116 117.4970 117.7988 117.9033 118.1841 118.5423 118.6090 118.8037 118.8912 119.1151 119.3678 119.5659 119.8439 119.9669 120.1323 120.5821 120.7335 120.9726 121.1859 121.6649 121.7785 121.7954 122.1772 122.3074 122.4812 122.7514 123.4108 123.7251 123.8301 124.1048 124.2676 124.7070 124.8226 125.7951 126.0875 126.2754 126.5643 126.6828 127.0841 127.2498 127.5070 127.9027 128.0285 128.1451 128.6397 129.0813 129.2338 129.3178 129.7195 129.9153 130.2445 130.3377 130.3764 130.6344 131.2007 131.3100 131.5973 131.8367 131.9011 132.3764 132.6704 132.7760 132.8785 133.0969 133.4835 133.8741 134.0229 134.7262 134.9348 135.2395 135.3640 135.4530 135.7698 135.9932 136.4823 136.7698 137.3032 137.8004 138.0880 138.4063 138.6118 139.4134 139.5683 140.5082 140.6647 141.0198 141.4746 142.0257 142.1189 142.5056 142.6476 143.4904 143.6582 143.7720 144.1264 144.4852 144.6789 145.0083 145.1887 145.6404 145.8253 146.1080 146.3258 146.4277 146.8464 147.1653 147.4566 147.6042 147.9045 148.1853 148.4963 148.7018 148.8238 149.0431 149.1413 149.8788 149.9998 150.2299 150.5820 151.0384 151.1284 151.3477 151.7814 152.0453 152.4844 152.7376 153.0556 153.3201 153.5762 153.9201 154.2470 154.3892 154.6980 155.0215 155.5083 156.1082 156.1856 156.8105 157.0566 157.2811 157.3652 158.0472 158.3293 158.5314 158.8284 159.1375 159.4571 159.7133 160.4698 161.0265 161.2862 162.1537 163.1401 164.2891 165.6428 166.4731 166.9048 167.6719 170.7078 171.3076 171.7406 173.0677 173.8737 177.9590 179.1144 179.2258 181.2408 184.3562 184.9757 187.2797 189.6777 190.0086 190.3014 193.6044 196.8811 199.2611 203.8196 207.7927 221.6530 221.9342 222.9993 223.4707 223.7121 224.3115 227.4910 227.8706 229.0988 230.3918 294.9780 295.9032 297.3337 298.1785 312.6814 313.5087 614.0484 622.7986 628.2704 630.9617 631.3701 632.6953 634.7230 635.1597 644.2745 644.9536 645.9144 647.0867 648.6458 650.2263 650.4660 713.2031 716.3423 880.2746 904.5541 1201.7010 1216.3953 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 Cl Cl O O N 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 -0.066153 -0.069318 -0.297518 -0.365434 -0.254078 0.012063 0.470287 -0.006776 -0.314364 -0.276267 -0.285258 0.232856 0.117673 -0.374420 -0.268186 0.296192 -0.099998 -0.184634 -0.062703 -0.124401 0.040835 0.057686 0.149021 0.137278 0.106981 0.096351 0.081654 0.095286 0.098715 0.058585 0.104108 0.114518 0.110050 0.091859 0.107693 0.101607 0.127802 0.112793 0.127617 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 Cl Cl O O N 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 17.0662 17.0693 8.2975 8.3654 7.2541 6.9879 5.5297 6.0068 6.3144 6.2763 6.2853 5.7671 5.8823 6.3744 6.2682 5.7038 6.1000 6.1846 6.0627 6.1244 5.9592 0.9423 0.8510 0.8627 0.8930 0.9036 0.9183 0.9047 0.9013 0.9414 0.8959 0.8855 0.8899 0.9081 0.8923 0.8984 0.8722 0.8872 0.8724 17.0000 17.0000 8.0000 8.0000 7.0000 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 -0.0662 -0.0693 -0.2975 -0.3654 -0.2541 0.0121 0.4703 -0.0068 -0.3144 -0.2763 -0.2853 0.2329 0.1177 -0.3744 -0.2682 0.2962 -0.1000 -0.1846 -0.0627 -0.1244 0.0408 0.0577 0.1490 0.1373 0.1070 0.0964 0.0817 0.0953 0.0987 0.0586 0.1041 0.1145 0.1101 0.0919 0.1077 0.1016 0.1278 0.1128 0.1276 1.2468 1.2313 2.0942 2.1476 3.2146 3.1216 3.8824 3.8504 3.8911 3.9497 3.9646 4.1383 3.8273 4.0427 3.9488 3.7507 3.9343 3.9136 3.9730 4.0393 3.9390 1.0165 1.0571 1.0222 1.0051 1.0017 1.0064 1.0038 1.0071 1.0109 1.0091 1.0040 1.0109 1.0090 1.0069 1.0093 1.0262 1.0235 1.0119 1.2468 1.2313 2.0942 2.1476 3.2146 3.1216 3.8824 3.8504 3.8911 3.9497 3.9646 4.1383 3.8273 4.0427 3.9488 3.7507 3.9343 3.9136 3.9730 4.0393 3.9390 1.0165 1.0571 1.0222 1.0051 1.0017 1.0064 1.0038 1.0071 1.0109 1.0091 1.0040 1.0109 1.0090 1.0069 1.0093 1.0262 1.0235 1.0119 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0980 1.0192 0.9207 1.1122 0.1013 1.9983 0.9264 1.2119 0.9635 3.0638 0.8860 0.9228 0.9503 0.9532 0.9561 0.9992 0.9751 0.9823 0.9921 0.9772 0.9999 0.9979 0.9757 0.9945 0.9912 0.8985 0.9595 1.0268 0.9777 0.9870 0.9930 1.2623 1.3190 1.4150 1.4378 0.9679 1.3733 0.9677 1.4168 0.9679 0 16 1 20 2 12 2 15 3 6 3 11 4 6 4 11 4 22 5 13 6 7 6 8 6 13 7 9 7 10 7 21 8 23 8 24 8 25 9 26 9 27 9 28 10 29 10 30 10 31 11 12 12 14 12 32 14 33 14 34 14 35 15 16 15 17 16 18 17 19 17 36 18 20 18 37 19 20 19 38 -0.025130433 -1762.914834663171 -34.70810 33.90440 -0.80370 -5.30940 3.98099 -1.32842 -1.42227 0.41877 -1.00349 1.84869 4.69898