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:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.8276,1.1911,2.576;-2.2485,-.3689,-1.1341;-.8756,2.6524,.0309;-.1225,.6196,-.639;.9204,-.3545,-.6469;.8504,-1.4875,.1681;1.9853,-.152,-1.5359;-1.2157,.4354,-1.5869;-.3161,-1.7468,1.0858;1.8912,-2.4107,.0808;-3.1492,.1858,-.1807;3.0007,-1.0954,-1.5889;-.0405,1.7774,.0809;2.9535,-2.2203,-.782;2.0394,1.0679,-2.4107;.0475,-2.4159,2.4052;-3.9738,1.3297,-.7523;-4.0326,-.9618,.2721;1.1687,1.9402,.9907;-.8033,-.0788,-2.4559;-1.556,1.425,-1.8996;-.8271,-.8108,1.3002;-1.0434,-2.3623,.5494;1.869,-3.2985,.6983;-2.5907,.5593,.6874;3.8313,-.9492,-2.2681;3.7477,-2.9538,-.8294;2.903,1.0297,-3.0728;1.1527,1.1672,-3.0382;2.1195,1.9922,-1.8339;.819,-1.8551,2.9321;.4026,-3.4384,2.2772;-.8288,-2.4644,3.0513;-4.6985,1.6652,-.0098;-3.3639,2.1953,-1.006;-4.5241,1.0097,-1.6387;-3.4419,-1.7764,.6911;-4.6153,-1.3583,-.5608;-4.7289,-.624,1.0395;1.3228,3.0029,1.1585;2.0809,1.4898,.6077; 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 1721.1720737983 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 2.894e-06 Time for diagonalization 0.267 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.332 sec Total time needed 0.604 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:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.8275,1.1911,2.576;-2.2485,-.3689,-1.1341;-.8756,2.6524,.0309;-.1225,.6196,-.639;.9204,-.3545,-.6469;.8504,-1.4875,.1681;1.9853,-.152,-1.5359;-1.2157,.4354,-1.5869;-.3161,-1.7468,1.0858;1.8912,-2.4107,.0808;-3.1492,.1858,-.1807;3.0007,-1.0954,-1.5889;-.0405,1.7774,.0809;2.9535,-2.2203,-.782;2.0394,1.0679,-2.4107;.0475,-2.4159,2.4052;-3.9738,1.3297,-.7523;-4.0326,-.9618,.2721;1.1687,1.9402,.9907;-.8033,-.0788,-2.4559;-1.556,1.425,-1.8996;-.8271,-.8108,1.3002;-1.0434,-2.3623,.5494;1.869,-3.2985,.6983;-2.5907,.5593,.6874;3.8313,-.9492,-2.2681;3.7477,-2.9538,-.8294;2.903,1.0297,-3.0727;1.1527,1.1672,-3.0382;2.1195,1.9922,-1.8339;.819,-1.8551,2.9321;.4026,-3.4384,2.2772;-.8288,-2.4644,3.0513;-4.6985,1.6652,-.0098;-3.3639,2.1953,-1.006;-4.5241,1.0097,-1.6387;-3.4419,-1.7764,.6911;-4.6153,-1.3583,-.5608;-4.7289,-.624,1.0395;1.3228,3.0029,1.1585;2.0809,1.4898,.6077; 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:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.8276,1.1911,2.576;-2.2485,-.3689,-1.1341;-.8756,2.6524,.0309;-.1225,.6196,-.639;.9204,-.3545,-.6469;.8504,-1.4875,.1681;1.9853,-.152,-1.5359;-1.2157,.4354,-1.5869;-.3161,-1.7468,1.0858;1.8912,-2.4107,.0808;-3.1492,.1858,-.1807;3.0007,-1.0954,-1.5889;-.0405,1.7774,.0809;2.9535,-2.2203,-.782;2.0394,1.0679,-2.4107;.0475,-2.4159,2.4052;-3.9738,1.3297,-.7523;-4.0326,-.9618,.2721;1.1687,1.9402,.9907;-.8033,-.0788,-2.4559;-1.556,1.425,-1.8996;-.8271,-.8108,1.3002;-1.0434,-2.3623,.5494;1.869,-3.2985,.6983;-2.5907,.5593,.6874;3.8313,-.9492,-2.2681;3.7477,-2.9538,-.8294;2.903,1.0297,-3.0728;1.1527,1.1672,-3.0382;2.1195,1.9922,-1.8339;.819,-1.8551,2.9321;.4026,-3.4384,2.2772;-.8288,-2.4644,3.0513;-4.6985,1.6652,-.0098;-3.3639,2.1953,-1.006;-4.5241,1.0097,-1.6387;-3.4419,-1.7764,.6911;-4.6153,-1.3583,-.5608;-4.7289,-.624,1.0395;1.3228,3.0029,1.1585;2.0809,1.4898,.6077; -1250.34792688 1721.17207380 -2971.52000067 -5129.72012959 2158.20012891 -2496.43882186 1246.09089498 2.00341631 75.999954196920 75.999954196920 151.999908393841 -99.072281848600 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 -2765.1162 -523.4920 -522.6809 -393.5270 -282.8582 -281.8901 -281.5554 -280.9693 -280.9078 -280.3419 -280.2313 -279.9436 -279.9126 -279.8591 -279.7837 -279.6091 -279.2938 -279.1963 -279.0913 -260.3785 -199.2240 -198.9727 -198.9669 -32.1670 -31.6163 -29.1904 -26.8354 -26.7158 -25.1131 -24.6188 -24.1422 -23.1756 -22.8810 -22.1529 -21.8406 -21.3771 -20.6192 -20.0044 -19.0208 -18.6015 -18.1294 -17.2191 -17.0213 -16.7132 -16.1646 -15.9247 -15.4768 -15.1362 -15.1110 -15.0445 -14.7437 -14.5875 -14.3956 -14.3405 -14.1107 -13.6853 -13.5035 -13.3235 -13.1133 -13.0612 -12.9285 -12.8745 -12.6130 -12.3133 -12.2472 -12.1021 -11.7927 -11.7479 -11.2903 -11.0396 -10.8868 -10.2050 -10.0004 -9.7436 -9.1590 -9.1295 1.3605 1.4458 1.6038 2.9091 3.2446 3.5313 3.6529 3.8970 4.0615 4.2926 4.3975 4.5357 4.6671 4.7329 4.8107 5.0153 5.2454 5.3136 5.4336 5.6011 5.7348 5.8235 6.0159 6.0797 6.1414 6.3568 6.3956 6.4685 6.5746 6.6685 6.9261 6.9873 7.1262 7.1825 7.5071 7.5601 7.7168 8.1044 8.1409 8.2819 8.3519 8.5347 8.6637 8.7763 8.8300 9.0113 9.1706 9.4010 9.4728 9.5620 9.8307 9.8465 10.0369 10.2500 10.3855 10.4485 10.7259 10.8830 11.0079 11.1810 11.1915 11.3822 11.4860 11.5760 11.7028 11.7988 12.0059 12.2515 12.3167 12.5185 12.6379 12.6602 12.7918 12.9774 13.0349 13.1532 13.2722 13.4872 13.5138 13.6735 13.8974 13.9389 14.0745 14.1351 14.1427 14.2452 14.3096 14.5387 14.5660 14.6845 14.7486 14.8592 14.9410 15.1059 15.1368 15.2807 15.3683 15.4902 15.5021 15.7502 15.8157 16.0257 16.1782 16.2400 16.3244 16.4981 16.5051 16.7195 16.9014 16.9619 17.0456 17.2392 17.4501 17.6504 17.7691 17.9034 18.2722 18.3618 18.6373 18.7696 18.8422 19.0445 19.4173 19.5348 19.7056 20.0220 20.1613 20.5970 20.6349 20.7644 20.8642 21.0894 21.2005 21.5244 21.7024 21.8087 22.0993 22.1235 22.5547 22.7740 22.9710 23.1114 23.1855 23.2369 23.4110 23.7550 23.9670 24.0924 24.1664 24.4603 24.6243 24.7065 25.0380 25.1045 25.2072 25.3777 25.4063 25.8368 25.9273 26.2295 26.3831 26.7434 26.8427 27.0268 27.2911 27.4117 27.6471 27.9069 28.0353 28.1957 28.3652 28.4338 28.5542 28.8016 28.8205 28.9502 28.9867 29.1129 29.3429 29.4365 29.7960 29.8540 30.0039 30.0929 30.1861 30.4636 30.7363 30.7571 30.9028 31.2079 31.2668 31.5773 31.6468 31.8027 32.0919 32.1420 32.5122 32.6273 32.6864 32.8373 32.9713 33.0699 33.5735 33.6919 33.8078 34.1149 34.2099 34.3962 34.5173 34.7261 34.9710 35.0261 35.3123 35.3994 35.6013 35.6279 35.8163 36.1002 36.2431 36.4018 36.4965 36.7189 36.8892 37.1505 37.4044 37.4302 37.7761 37.9424 38.1224 38.1810 38.3670 38.4241 38.8064 38.9172 38.9967 39.2661 39.5046 39.6668 39.8070 39.9771 40.1360 40.2155 40.5027 40.6325 40.9859 41.0634 41.3373 41.6661 41.7025 41.8443 41.9761 42.1942 42.3640 42.4009 42.5573 42.6472 42.8585 43.0255 43.0312 43.1093 43.2754 43.3663 43.6179 43.9323 43.9898 44.1322 44.1949 44.2955 44.6236 44.7974 44.9401 45.0792 45.1987 45.4590 45.5025 45.6851 45.8293 45.9750 46.1362 46.3214 46.4348 46.8381 46.9785 47.4624 47.5911 47.6939 48.0362 48.0697 48.4257 48.5214 48.7197 48.9725 49.1197 49.2533 49.3645 49.7355 49.8711 50.1317 50.4136 50.8614 51.2450 51.5796 51.7978 51.9400 52.1398 52.6091 52.9014 53.4863 53.8952 54.1284 54.2165 54.5742 55.0573 55.1024 55.6139 55.7258 56.0144 56.3957 56.5710 56.6975 57.3676 57.3891 57.4491 57.8188 58.2815 58.5128 58.7318 58.9786 59.1869 59.3719 59.5240 59.8583 60.1348 60.4600 60.5927 60.7866 61.2534 61.3897 61.6822 61.8298 62.3841 62.5689 62.9002 63.1620 63.4886 63.8927 63.9686 64.3169 64.5750 64.7252 64.9398 65.0534 65.2432 65.2847 65.6181 66.1612 66.2236 66.7340 66.9874 67.1952 67.7134 67.8885 68.0697 68.4627 68.9693 69.1487 69.2660 69.6150 70.2707 70.6695 70.7436 70.7825 71.0120 71.5416 71.9085 72.3368 72.4517 72.6372 72.8406 72.8708 72.9999 73.5069 73.6861 74.0463 74.1512 74.3281 74.8230 75.0110 75.4438 75.7194 76.0186 76.2717 76.5275 76.6583 76.7160 76.9847 77.1553 77.3708 77.7734 78.1637 78.2359 78.4630 78.6089 78.8820 79.0324 79.1015 79.3618 79.4480 79.6329 79.8017 79.8668 80.1052 80.1979 80.3499 80.4993 80.8863 80.9709 81.0775 81.3555 81.4028 81.5831 81.6361 81.9626 82.1547 82.3524 82.5461 82.7110 82.8867 83.1680 83.2891 83.4811 83.8477 83.9421 84.0227 84.2264 84.4741 84.8330 84.8415 85.2040 85.2910 85.4037 85.5246 85.6586 85.7572 85.9201 86.1140 86.2852 86.3411 86.4704 86.5467 86.7144 86.9399 87.1634 87.2928 87.5478 87.6666 87.7213 88.0024 88.1709 88.2764 88.4899 88.6745 88.9283 89.3314 89.4357 89.6038 89.6932 89.8040 89.9290 90.2416 90.4004 90.4636 90.7160 90.9702 91.0186 91.2305 91.2709 91.3762 91.4273 91.8011 91.9109 92.0661 92.2862 92.4129 92.6913 92.8492 92.8790 93.3819 93.4284 93.6565 93.9918 94.1245 94.2513 94.4639 94.7189 94.8116 95.0741 95.2933 95.3866 95.5795 95.6683 95.9211 95.9507 96.2170 96.3058 96.3505 96.6972 96.8043 96.9212 97.0468 97.2805 97.4796 97.7046 97.8709 97.9913 98.2638 98.4317 98.5141 98.8287 98.9319 98.9653 99.2110 99.3928 99.6601 99.7420 99.9869 100.1826 100.2520 100.4222 100.7324 100.9002 101.2785 101.4091 101.4700 101.7125 101.8163 102.0660 102.3981 102.5648 102.7432 103.0015 103.1993 103.4317 103.5928 103.9103 104.1800 104.3541 104.4418 104.7223 105.0253 105.1057 105.2486 105.5011 105.5672 105.8307 106.0697 106.2565 106.4261 106.7049 106.8557 107.1742 107.2508 107.5323 107.6790 107.7424 107.8825 108.1662 108.3300 108.4341 108.8122 108.9304 109.1785 109.4946 109.7359 109.9049 110.1962 110.5089 110.6404 110.7577 110.8801 111.1616 111.3358 111.4409 111.7390 111.9901 112.0610 112.1782 112.2608 112.5567 112.6844 112.8043 113.2499 113.3176 113.5867 113.6923 113.8602 113.9827 114.1724 114.2236 114.4009 114.5161 114.5387 115.0833 115.1141 115.2841 115.3613 115.5782 115.7276 115.9771 116.1562 116.2254 116.2951 116.3219 116.7681 117.0014 117.0479 117.2622 117.2799 117.4205 117.5483 117.8434 117.9520 118.1026 118.2298 118.4131 118.6339 118.9814 119.1109 119.4574 119.7086 120.0484 120.1813 120.2553 120.4944 120.6220 121.0453 121.1473 121.4282 121.5918 121.8745 122.2013 122.4760 122.5938 122.7534 123.0806 123.7276 124.0110 124.0150 124.3028 124.5385 124.8801 125.3019 125.6038 125.7700 126.3701 126.4564 127.0565 127.1309 127.4804 127.9536 128.0776 128.1778 128.7530 128.9784 129.0762 129.4579 129.7416 129.8214 130.0992 130.2891 130.5791 130.7563 131.0716 131.2162 131.5972 131.6943 131.9195 132.3940 132.5768 132.6875 132.7374 133.0280 133.3287 133.5180 134.1134 134.2625 134.4844 134.5972 135.0644 135.2301 135.5578 135.6938 136.1696 136.5954 136.7865 137.1048 137.3203 137.5171 137.7421 138.5094 138.7911 138.9184 139.1075 139.9028 140.4200 140.6431 140.8171 141.1420 141.6824 141.9322 142.3267 142.5474 142.8075 143.2689 143.6853 143.9960 144.3498 144.7533 144.8391 145.3524 145.7283 145.9116 146.2015 146.3152 146.5052 146.6164 146.7332 146.9542 147.2406 147.6515 148.0858 148.2576 148.3572 148.6564 148.9293 149.0738 149.2225 149.2670 149.4065 149.5441 149.8869 150.1019 150.2523 150.6704 151.1137 151.2706 151.4462 151.7434 152.0814 152.2791 152.7587 152.7850 153.3868 153.7155 153.8898 154.0268 154.4536 154.6205 155.1157 155.4835 155.6403 155.9531 156.4056 156.7728 156.9277 157.4440 158.0988 158.1268 158.2876 158.5538 158.7122 158.9145 159.0695 159.3487 159.3802 159.8828 159.9679 160.6940 161.7442 162.6377 163.9513 164.7144 165.7049 166.4149 167.4631 168.8072 169.3851 171.7152 172.5641 175.0785 176.6893 178.0280 178.5881 179.3022 181.0067 183.3937 187.9004 188.3844 189.7021 191.6317 196.0881 196.9673 198.2074 203.6340 207.7752 223.5368 224.3644 226.0595 226.2623 228.5993 296.8800 299.0295 311.1792 621.4410 630.7775 633.2649 633.5502 634.7385 636.1754 637.0128 641.0027 643.1906 644.0024 646.2321 647.0849 648.1768 648.4134 657.7415 701.5722 905.5073 1200.0535 1214.1284 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 -0.122789 -0.318133 -0.377502 0.019780 0.039844 -0.083598 -0.203806 0.063343 -0.209107 -0.055066 0.123471 -0.021034 0.237491 -0.153780 -0.237595 -0.236435 -0.256311 -0.235843 -0.090071 0.104226 0.119137 0.073585 0.093255 0.116322 0.058899 0.108843 0.125165 0.091716 0.100417 0.087499 0.084513 0.078149 0.088409 0.078273 0.098479 0.085719 0.086023 0.085074 0.077390 0.146981 0.129068 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 17.1228 8.3181 8.3775 6.9802 5.9602 6.0836 6.2038 5.9367 6.2091 6.0551 5.8765 6.0210 5.7625 6.1538 6.2376 6.2364 6.2563 6.2358 6.0901 0.8958 0.8809 0.9264 0.9067 0.8837 0.9411 0.8912 0.8748 0.9083 0.8996 0.9125 0.9155 0.9219 0.9116 0.9217 0.9015 0.9143 0.9140 0.9149 0.9226 0.8530 0.8709 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 -0.1228 -0.3181 -0.3775 0.0198 0.0398 -0.0836 -0.2038 0.0633 -0.2091 -0.0551 0.1235 -0.0210 0.2375 -0.1538 -0.2376 -0.2364 -0.2563 -0.2358 -0.0901 0.1042 0.1191 0.0736 0.0933 0.1163 0.0589 0.1088 0.1252 0.0917 0.1004 0.0875 0.0845 0.0781 0.0884 0.0783 0.0985 0.0857 0.0860 0.0851 0.0774 0.1470 0.1291 1.1533 2.0041 2.1177 2.8657 3.7321 3.8371 3.9593 3.9851 3.9334 3.8509 3.8697 3.8596 4.1408 4.0427 3.9783 3.9098 3.9073 3.9173 3.9581 0.9929 0.9914 1.0136 1.0054 1.0068 0.9980 1.0095 1.0024 1.0080 0.9960 0.9970 1.0167 1.0047 1.0065 1.0120 1.0188 1.0098 1.0093 1.0111 1.0090 1.0051 1.0063 1.1533 2.0041 2.1177 2.8657 3.7321 3.8371 3.9593 3.9851 3.9334 3.8509 3.8697 3.8596 4.1408 4.0427 3.9783 3.9098 3.9073 3.9173 3.9581 0.9929 0.9914 1.0136 1.0054 1.0068 0.9980 1.0095 1.0024 1.0080 0.9960 0.9970 1.0167 1.0047 1.0065 1.0120 1.0188 1.0098 1.0093 1.0111 1.0090 1.0051 1.0063 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0227 1.0530 0.9208 1.9817 0.9037 0.8579 1.1757 1.3958 1.3899 0.9394 1.3722 1.4304 0.9902 0.9732 0.9989 0.9342 1.0251 0.9758 1.4627 0.9525 0.9417 0.9564 1.0045 1.4344 0.9618 0.9486 0.9758 0.9946 0.9957 0.9798 0.9917 0.9987 0.9955 0.9859 0.9871 0.9946 0.9916 0.9883 0.9939 0.9795 0.9921 0 18 1 7 1 10 2 12 3 4 3 7 3 12 4 5 4 6 5 8 5 9 6 11 6 14 7 19 7 20 8 15 8 21 8 22 9 13 9 23 10 16 10 17 10 24 11 13 11 25 12 18 13 26 14 27 14 28 14 29 15 30 15 31 15 32 16 33 16 34 16 35 17 36 17 37 17 38 18 39 18 40 -0.024619080 -1250.372545955654 -12.48327 13.23800 0.75474 -8.11412 7.62850 -0.48562 -7.43392 6.87311 -0.56081 1.05828 2.68994