Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.0612999999998 AuxInfo=1/0/N:12,11,9,10,16,18,7,8,14,19,15,17,13,6,1,2,5,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:36nClClO1ONCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s3s5s6;s5;s1s14;s14;s2s15;s16;s4s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s16;s18;s4;/rC:-1.4291,-1.9043,-.8498;-4.3738,-.9473,-1.0244;1.5776,1.7691,1.2357;-4.7971,1.8229,-.0046;.4646,.0441,.2688;2.8653,-.1791,.6057;3.1929,-.301,-.8987;4.0147,.5555,1.3135;4.5553,-.9358,-1.1593;5.3793,-.0746,1.0514;5.6669,-.1815,-.4409;2.6506,-1.5611,1.2413;1.5863,.6596,.7534;-.8446,.5163,.2213;-1.8376,-.319,-.2979;-1.2373,1.7824,.6613;-3.1608,.0989,-.3806;-2.5522,2.191,.5779;-3.5382,1.3655,.0553;3.1795,.7001,-1.3429;2.4186,-.8735,-1.4183;3.8187,.5985,2.3875;4.0375,1.5923,.9715;4.7414,-.9512,-2.2356;4.5508,-1.9824,-.8399;5.4456,-1.0658,1.5106;6.1469,.529,1.5405;6.6284,-.6709,-.6111;5.7517,.8248,-.8649;3.5799,-2.1269,1.2802;2.2844,-1.4717,2.265;1.9414,-2.1838,.6912;.5937,-.8787,-.1107;-.5015,2.452,1.0723;-2.8306,3.1771,.9244;-5.3788,1.1568,-.3867; 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 1122 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 849 ENuc 1715.0412113799 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 7.418e-06 Time for diagonalization 0.321 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.494 sec 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.0612999999998 AuxInfo=1/0/N:12,11,9,10,16,18,7,8,14,19,15,17,13,6,1,2,5,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:36nClClO1ONCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s3s5s6;s5;s1s14;s14;s2s15;s16;s4s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s16;s18;s4;/rC:-1.4291,-1.9043,-.8498;-4.3738,-.9473,-1.0244;1.5776,1.7691,1.2357;-4.7971,1.8229,-.0046;.4646,.0441,.2688;2.8653,-.1791,.6057;3.1929,-.301,-.8987;4.0147,.5555,1.3135;4.5553,-.9358,-1.1593;5.3793,-.0746,1.0514;5.6669,-.1815,-.4409;2.6506,-1.5611,1.2413;1.5863,.6596,.7534;-.8446,.5163,.2213;-1.8376,-.319,-.2979;-1.2373,1.7824,.6613;-3.1608,.0989,-.3806;-2.5522,2.191,.5779;-3.5382,1.3655,.0553;3.1795,.7001,-1.3429;2.4186,-.8735,-1.4183;3.8187,.5985,2.3875;4.0375,1.5923,.9715;4.7414,-.9512,-2.2356;4.5508,-1.9824,-.8399;5.4456,-1.0658,1.5106;6.1469,.529,1.5405;6.6284,-.6709,-.6111;5.7517,.8248,-.8649;3.5799,-2.1269,1.2802;2.2844,-1.4717,2.265;1.9414,-2.1838,.6912;.5937,-.8787,-.1107;-.5015,2.452,1.0723;-2.8306,3.1771,.9244;-5.3788,1.1568,-.3867; 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 4 285.0612999999998 AuxInfo=1/0/N:12,11,9,10,16,18,7,8,14,19,15,17,13,6,1,2,5,4,3/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:36nClClO1ONCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s6;s3s5s6;s5;s1s14;s14;s2s15;s16;s4s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s16;s18;s4;/rC:-1.4291,-1.9043,-.8498;-4.3738,-.9473,-1.0244;1.5776,1.7691,1.2357;-4.7971,1.8229,-.0046;.4646,.0441,.2688;2.8653,-.1791,.6057;3.1929,-.301,-.8987;4.0147,.5555,1.3135;4.5553,-.9358,-1.1593;5.3793,-.0746,1.0514;5.6669,-.1815,-.4409;2.6506,-1.5611,1.2413;1.5863,.6596,.7534;-.8446,.5163,.2213;-1.8376,-.319,-.2979;-1.2373,1.7824,.6613;-3.1608,.0989,-.3806;-2.5522,2.191,.5779;-3.5382,1.3655,.0553;3.1795,.7001,-1.3429;2.4186,-.8735,-1.4183;3.8187,.5985,2.3875;4.0375,1.5923,.9715;4.7414,-.9512,-2.2356;4.5508,-1.9824,-.8399;5.4456,-1.0658,1.5106;6.1469,.529,1.5405;6.6284,-.6709,-.6111;5.7517,.8248,-.8649;3.5799,-2.1269,1.2802;2.2844,-1.4717,2.265;1.9414,-2.1838,.6912;.5937,-.8787,-.1107;-.5015,2.452,1.0723;-2.8306,3.1771,.9244;-5.3788,1.1568,-.3867; -1669.46064228 1715.04121138 -3384.50185366 -5697.96790625 2313.46605258 -3334.29941806 1664.83877578 2.00277616 79.000091331036 79.000091331036 158.000182662071 -115.368532837018 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.8395 -2765.8356 -524.5005 -522.6144 -393.6398 -282.6320 -281.9816 -281.9259 -281.8523 -281.5308 -280.3849 -280.0367 -280.0185 -279.8185 -279.7120 -279.6172 -279.4935 -279.4687 -279.4114 -261.1049 -261.1040 -199.9425 -199.9410 -199.7010 -199.7000 -199.6994 -199.6971 -32.7084 -31.9005 -29.4444 -28.2438 -26.9042 -26.5171 -26.2330 -24.5195 -23.6444 -23.4943 -23.3287 -22.0158 -21.2079 -20.1762 -19.8777 -19.6818 -19.1368 -18.3402 -17.8079 -17.5324 -16.7325 -16.4174 -15.6075 -15.5387 -15.3413 -15.2342 -15.1088 -14.8336 -14.7521 -14.4643 -14.0999 -13.9540 -13.9107 -13.7009 -13.4262 -13.1594 -13.0131 -12.7099 -12.6019 -12.4939 -12.1709 -12.0953 -11.9286 -11.8807 -11.4716 -11.2220 -11.1122 -10.7901 -10.7216 -9.5847 -9.3500 -8.1625 1.1061 1.4432 2.0563 2.6570 3.2384 3.4127 3.5107 3.6208 3.9310 4.0043 4.2323 4.4687 4.5307 4.5840 4.9122 5.0644 5.2294 5.4693 5.5391 5.6407 6.0000 6.1259 6.1888 6.2750 6.4104 6.5633 6.8297 6.9300 7.1218 7.3601 7.4957 7.5334 7.6868 7.8186 8.0200 8.0920 8.3124 8.4396 8.5343 8.6544 8.7460 8.8088 8.8673 9.1218 9.3590 9.5209 9.5606 9.8502 9.9700 10.1274 10.1999 10.3481 10.5342 10.6120 10.6685 10.8213 10.9702 11.2140 11.3775 11.4571 11.5315 11.5859 11.9539 12.1821 12.3410 12.3958 12.4552 12.5257 12.7908 12.8066 12.9667 13.1754 13.1908 13.3752 13.5331 13.6555 13.6883 13.7939 13.8567 13.9927 14.0107 14.1526 14.2540 14.3243 14.4376 14.4983 14.5514 14.7729 14.8767 14.9967 15.0483 15.2048 15.2271 15.2606 15.6049 15.6693 15.8689 16.0242 16.0603 16.1893 16.2945 16.7043 16.9633 17.2346 17.3779 17.6153 17.8367 17.8913 18.0631 18.2305 18.3847 18.4533 18.6847 18.7904 18.9405 19.0396 19.5506 19.7047 19.8077 19.9298 20.1460 20.2373 20.5269 20.5813 20.8408 20.9836 21.1396 21.5360 21.7906 21.8367 21.9988 22.1053 22.3669 22.5303 22.7008 22.8234 22.9853 23.2225 23.3554 23.4744 23.6240 23.7008 23.9599 24.0909 24.3114 24.6355 24.7699 24.8964 25.1780 25.2423 25.5352 25.7325 26.0321 26.0824 26.3250 26.4630 26.6343 26.8847 26.9409 27.4351 27.5153 27.5923 27.6920 27.9432 28.1528 28.4978 28.6619 28.8194 29.1987 29.5138 29.5808 29.7484 29.9608 30.1306 30.3016 30.5101 30.6411 31.0590 31.1691 31.3359 31.5027 31.7713 32.0929 32.1620 32.2500 32.4915 32.7058 32.8725 33.1045 33.3186 33.5411 33.6039 33.7794 33.8604 33.9618 34.1086 34.3179 34.5053 34.8584 35.1024 35.3168 35.6464 35.6990 35.7622 35.9884 36.1746 36.2714 36.5086 36.7795 37.1500 37.3344 37.5033 37.7260 38.1078 38.2793 38.3029 38.6013 38.8335 39.1318 39.2341 39.3888 39.5641 39.9374 40.0645 40.4541 40.6413 40.7405 40.8382 40.8798 41.1415 41.2558 41.6899 41.7400 41.8768 42.1304 42.2327 42.5971 42.7247 42.7647 43.0626 43.2817 43.4315 43.6393 43.8488 43.9437 44.0793 44.4215 44.5376 44.9573 45.1867 45.6679 45.8618 46.0440 46.4075 46.6353 46.7206 46.8958 47.1679 47.3522 47.6250 47.8981 48.0609 48.1356 48.3796 48.6725 48.8364 48.9646 49.0320 49.1155 49.3817 49.6339 49.7452 49.9857 50.0538 50.0801 50.5960 50.6564 50.8219 51.0268 51.3056 51.5020 51.5955 51.8918 52.3002 52.4387 52.5575 52.6886 52.9022 53.0384 53.1566 53.4585 53.6669 54.0325 54.2082 54.6304 54.7068 55.1297 55.2991 55.4438 56.4061 56.4408 57.3449 57.4396 57.7248 58.2940 58.5043 58.6324 58.8267 58.9872 59.1721 59.2111 59.4026 59.7424 59.8246 60.0572 60.3984 60.5220 60.7781 61.1025 61.4868 61.7661 62.0594 62.2271 62.4256 62.7224 62.7645 62.9167 63.1527 63.3422 63.6565 63.6897 64.0809 64.1868 64.6667 64.8181 65.0328 65.2993 65.4922 65.8285 66.3459 66.5068 66.8430 67.0832 67.3385 67.5921 67.9338 68.2012 68.7319 68.9713 69.0974 69.6575 69.7785 70.2714 70.5710 70.6773 71.0817 71.3920 71.9481 72.0666 72.2699 72.7371 73.2915 73.5089 73.8799 74.0869 74.2429 74.6056 75.0498 75.1440 75.9662 76.2177 76.5024 76.5721 76.7023 76.7931 76.9965 77.0931 77.1372 77.8035 77.8757 78.0643 78.2915 78.7524 78.9832 79.1880 79.3313 79.6633 79.7779 80.1290 80.4903 80.6067 81.0355 81.1734 81.1902 81.4060 81.5316 81.6101 81.8991 81.9405 82.1682 82.2152 82.4144 82.8733 83.0421 83.2113 83.4766 83.6169 83.8179 83.8911 84.0194 84.5405 84.5708 84.8243 84.8495 85.1303 85.4355 85.7869 85.8430 86.0371 86.2168 86.2448 86.4535 87.0393 87.2228 87.3592 87.6331 87.8844 88.0839 88.4060 88.4974 88.6051 88.7803 88.7942 88.8224 89.0802 89.1213 89.2713 89.5366 89.6031 89.8230 89.9707 90.1493 90.3379 90.4933 90.5681 90.8208 91.0685 91.2298 91.3716 91.5465 91.7378 91.9364 92.0650 92.3302 92.6777 92.8838 93.1615 93.3408 93.5537 93.7515 94.0983 94.3324 94.5207 94.8221 94.8299 95.1493 95.2533 95.3973 95.5385 95.8559 95.9666 96.0253 96.3176 96.3832 96.5427 96.7129 96.8637 96.9055 97.0303 97.4286 97.6340 97.7409 98.0831 98.2718 98.5336 98.6288 98.8916 99.1262 99.3339 99.5297 99.6977 99.9615 100.1541 100.2125 100.4008 100.6857 101.0972 101.3931 101.4546 101.7684 102.0147 102.1405 102.4459 102.6427 103.0933 103.3422 103.5345 103.6160 103.6859 104.0587 104.2304 104.6576 104.7018 104.8148 105.1675 105.2907 105.5632 105.8755 106.1636 106.2145 106.4762 106.5890 106.8508 107.0549 107.6919 107.8068 108.1012 108.4275 108.6051 108.7393 109.1225 109.4473 109.5940 109.7031 109.9257 110.3732 110.6112 110.7197 110.8322 111.0509 111.1129 111.2163 111.4366 112.1738 112.2420 112.3362 112.4613 112.9488 113.3942 113.6679 113.7525 114.1698 114.3381 114.4158 114.6906 114.9215 115.0912 115.3289 115.4383 115.6855 115.8409 115.9038 116.0370 116.3174 116.4546 116.6412 116.7219 116.9894 117.3179 117.6123 117.7079 118.0649 118.1717 118.4323 118.5517 118.5898 118.6554 118.8868 119.2298 119.4561 119.5070 119.7357 120.1054 120.8126 120.9085 121.1494 121.2270 121.4707 121.9405 122.2202 122.3571 122.8511 122.9310 123.2121 123.5678 123.7365 124.0126 124.5071 124.6793 125.4173 125.9048 126.1869 126.2844 126.3178 126.6786 126.9143 127.3150 127.5431 127.8725 128.3115 128.4867 128.6301 128.9025 129.0146 129.0582 129.4306 129.6052 130.1238 130.3623 130.5567 130.9926 131.1068 131.2189 131.3441 131.5799 132.1398 132.7505 133.0370 133.4236 133.5447 133.9560 134.3817 134.5960 135.0048 135.2130 135.6934 135.8169 136.3935 136.5660 136.6477 137.0815 137.4835 137.7896 138.1540 138.3532 138.4492 138.8246 139.1565 139.1800 139.4403 140.0643 140.3677 140.4399 140.6420 140.9220 141.5438 141.8279 142.3350 142.9370 143.5106 144.0178 144.7596 145.1744 145.7073 146.0672 146.2603 146.7685 146.7795 147.2589 147.3572 148.0939 148.3986 148.7236 149.5079 149.6579 150.3085 150.5973 151.0695 151.5511 151.8258 151.9831 152.3006 152.4314 152.5403 152.7214 153.0788 153.7269 153.7601 154.0761 154.2560 154.5750 154.9238 155.2236 155.3267 155.8972 156.0537 156.1519 156.7510 156.9566 158.0426 158.8313 159.0638 159.5647 159.8471 160.2620 160.4649 160.6659 161.0783 161.2726 162.0821 162.2690 163.2696 165.1094 167.8061 169.9953 172.2560 172.7715 174.6592 177.7628 178.2821 178.3856 180.2791 182.3292 184.8679 186.5739 186.9884 188.2822 189.4830 189.5339 191.3959 194.8681 197.8519 200.1491 206.2104 207.0893 220.9027 221.7326 222.5962 222.8916 224.0115 224.8255 226.7945 228.0625 228.9660 230.9594 294.1433 295.0537 297.7766 299.2165 310.8576 314.2024 609.1648 624.7434 627.0573 629.7336 633.6726 633.7566 640.7377 641.6904 642.8686 643.2014 643.4939 646.2342 649.6924 650.4382 707.1548 721.1636 905.8843 1201.0117 1202.2135 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.073618 -0.073764 -0.396134 -0.287999 -0.173839 0.282729 -0.246612 -0.198070 -0.155650 -0.156814 -0.114678 -0.352812 0.249515 0.177910 -0.088005 -0.171878 0.066857 -0.119859 0.147024 0.100273 0.075750 0.085175 0.094782 0.079243 0.071030 0.067558 0.077752 0.075578 0.066688 0.092053 0.111616 0.082394 0.133201 0.157746 0.123026 0.191831 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 17.0736 17.0738 8.3961 8.2880 7.1738 5.7173 6.2466 6.1981 6.1557 6.1568 6.1147 6.3528 5.7505 5.8221 6.0880 6.1719 5.9331 6.1199 5.8530 0.8997 0.9243 0.9148 0.9052 0.9208 0.9290 0.9324 0.9222 0.9244 0.9333 0.9079 0.8884 0.9176 0.8668 0.8423 0.8770 0.8082 17.0000 17.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0736 -0.0738 -0.3961 -0.2880 -0.1738 0.2827 -0.2466 -0.1981 -0.1557 -0.1568 -0.1147 -0.3528 0.2495 0.1779 -0.0880 -0.1719 0.0669 -0.1199 0.1470 0.1003 0.0757 0.0852 0.0948 0.0792 0.0710 0.0676 0.0778 0.0756 0.0667 0.0921 0.1116 0.0824 0.1332 0.1577 0.1230 0.1918 1.2722 1.2687 2.1111 2.1998 3.2361 3.7076 3.9407 3.9429 3.8985 3.8971 3.8633 3.9876 4.1012 3.8340 3.9619 4.0171 3.8043 3.9555 4.0906 1.0119 1.0227 1.0216 1.0254 1.0135 1.0069 1.0089 1.0148 1.0140 1.0128 1.0029 1.0059 1.0128 1.0743 1.0365 1.0118 1.0695 1.2722 1.2687 2.1111 2.1998 3.2361 3.7076 3.9407 3.9429 3.8985 3.8971 3.8633 3.9876 4.1012 3.8340 3.9619 4.0171 3.8043 3.9555 4.0906 1.0119 1.0227 1.0216 1.0254 1.0135 1.0069 1.0089 1.0148 1.0140 1.0128 1.0029 1.0059 1.0128 1.0743 1.0365 1.0118 1.0695 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1285 1.0973 1.9770 1.1731 0.9810 1.1590 1.0555 0.9669 0.9105 0.9544 0.9248 0.9430 0.9249 1.0061 0.9998 0.9260 0.9951 1.0003 0.9237 1.0095 1.0162 0.9216 1.0171 1.0126 1.0076 1.0111 0.9878 0.9939 0.9842 1.2896 1.4083 1.3347 1.4796 0.9304 1.3359 1.3959 0.9748 0 14 1 16 2 12 3 18 3 35 4 12 4 13 4 32 5 6 5 7 5 11 5 12 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 10 9 25 9 26 10 27 10 28 11 29 11 30 11 31 13 14 13 15 14 16 15 17 15 33 16 18 17 18 17 34 -0.017765752 -1669.478408036768 51.40880 -51.03798 0.37082 2.81214 -3.63803 -0.82588 7.00044 -7.36583 -0.36538 0.97627 2.48147