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 Cl Cl O O N 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 1 1 2 2 3 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 5 325.08539999999977 AuxInfo=1/0/N:22,21,9,8,11,10,20,18,15,16,19,14,17,12,13,1,2,7,5,6,3,4/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:35nClClO1ONNN2CCCCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;s6;;s8;s5s8;s9;s5s7s11;s3s5s6;s6;s14;s1s14;s4s15;s16;s2s17s18;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s20;s20;s22;/rC:.2018,2.7694,-1.2994;-4.7468,1.0815,-.1286;1.1871,-1.8847,-1.0267;-3.4405,-1.2399,.9161;3.0031,-.702,-.1706;1.0714,.1912,.0413;1.9603,1.0728,.5941;5.3587,-1.1712,.1967;5.5615,.3385,.1666;4.1013,-1.5709,-.5569;4.4223,1.0396,.9021;3.109,.5105,.4496;1.6834,-.9268,-.4583;-.3045,.4439,.0125;-1.1659,-.5122,.5365;-.8237,1.6,-.5577;-2.5415,-.3463,.4741;-2.1944,1.8056,-.5715;-3.0425,.8378,-.0703;-3.0058,-2.5484,1.2496;-2.4101,-3.2464,.1159;-1.8995,-3.7899,-.8248;6.2055,-1.6868,-.2571;5.2962,-1.5129,1.2336;5.613,.6862,-.869;6.5091,.6039,.6355;4.2569,-1.4858,-1.6343;3.8237,-2.6026,-.3423;4.4477,2.1197,.7558;4.5204,.8643,1.9771;-.7323,-1.3871,1;-2.6035,2.7088,-1.003;-2.3045,-2.5323,2.09;-3.9001,-3.0708,1.5901;-1.4567,-4.2728,-1.6671; 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 1225 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 886 ENuc 2052.2713878289 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 7.060e-06 Time for diagonalization 0.319 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.169 sec Total time needed 0.491 sec 17 17 8 8 7 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 1 325.08539999999977 AuxInfo=1/0/N:22,21,9,8,11,10,20,18,15,16,19,14,17,12,13,1,2,7,5,6,3,4/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:35nClClO1ONNN2CCCCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;s6;;s8;s5s8;s9;s5s7s11;s3s5s6;s6;s14;s1s14;s4s15;s16;s2s17s18;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s20;s20;s22;/rC:.2018,2.7694,-1.2993;-4.7468,1.0815,-.1286;1.1871,-1.8847,-1.0267;-3.4405,-1.2399,.9161;3.0031,-.702,-.1707;1.0714,.1912,.0413;1.9603,1.0728,.5941;5.3587,-1.1712,.1967;5.5615,.3385,.1666;4.1013,-1.5709,-.5569;4.4223,1.0396,.9021;3.109,.5105,.4496;1.6834,-.9268,-.4583;-.3045,.4439,.0125;-1.1659,-.5122,.5365;-.8237,1.6,-.5577;-2.5415,-.3463,.4741;-2.1944,1.8056,-.5715;-3.0425,.8378,-.0703;-3.0058,-2.5484,1.2496;-2.4101,-3.2464,.1159;-1.8995,-3.7899,-.8248;6.2055,-1.6868,-.2571;5.2962,-1.5129,1.2336;5.613,.6862,-.869;6.5091,.6039,.6355;4.2569,-1.4858,-1.6343;3.8237,-2.6026,-.3423;4.4477,2.1197,.7558;4.5204,.8643,1.9771;-.7323,-1.3871,1;-2.6035,2.7088,-1.003;-2.3045,-2.5323,2.09;-3.9001,-3.0708,1.5901;-1.4567,-4.2728,-1.6671; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 325.08539999999977 AuxInfo=1/0/N:22,21,9,8,11,10,20,18,15,16,19,14,17,12,13,1,2,7,5,6,3,4/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:35nClClO1ONNN2CCCCC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;s6;;s8;s5s8;s9;s5s7s11;s3s5s6;s6;s14;s1s14;s4s15;s16;s2s17s18;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s20;s20;s22;/rC:.2018,2.7694,-1.2994;-4.7468,1.0815,-.1286;1.1871,-1.8847,-1.0267;-3.4405,-1.2399,.9161;3.0031,-.702,-.1706;1.0714,.1912,.0413;1.9603,1.0728,.5941;5.3587,-1.1712,.1967;5.5615,.3385,.1666;4.1013,-1.5709,-.5569;4.4223,1.0396,.9021;3.109,.5105,.4496;1.6834,-.9268,-.4583;-.3045,.4439,.0125;-1.1659,-.5122,.5365;-.8237,1.6,-.5577;-2.5415,-.3463,.4741;-2.1944,1.8056,-.5715;-3.0425,.8378,-.0703;-3.0058,-2.5484,1.2496;-2.4101,-3.2464,.1159;-1.8995,-3.7899,-.8248;6.2055,-1.6868,-.2571;5.2962,-1.5129,1.2336;5.613,.6862,-.869;6.5091,.6039,.6355;4.2569,-1.4858,-1.6343;3.8237,-2.6026,-.3423;4.4477,2.1197,.7558;4.5204,.8643,1.9771;-.7323,-1.3871,1;-2.6035,2.7088,-1.003;-2.3045,-2.5323,2.09;-3.9001,-3.0708,1.5901;-1.4567,-4.2728,-1.6671; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1982 GEPOL Volume 2318.0551 GEPOL Surface-area 1251.5039 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1814.58505722 2052.27138783 -3866.85644505 -6568.35397709 2701.49753204 -0.03551280 -3624.10671139 1809.52165416 2.00279820 86.999975621600 86.999975621600 173.999951243199 -127.990842587605 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4303 -2765.3930 -524.7731 -522.6499 -394.6159 -394.0545 -393.1951 -283.3283 -282.0586 -281.9246 -281.7691 -281.7088 -281.6936 -281.5664 -280.7522 -280.4400 -280.2684 -280.0246 -279.9281 -279.8029 -279.6538 -279.6349 -260.6981 -260.6624 -199.5378 -199.5031 -199.2982 -199.2854 -199.2610 -199.2499 -33.4316 -33.0711 -31.2232 -29.5160 -28.1693 -27.2887 -26.6263 -25.8523 -25.3897 -24.8085 -23.8332 -23.6939 -23.4271 -22.4339 -21.5027 -20.6305 -20.4221 -19.9541 -19.3579 -18.4358 -18.3773 -17.5387 -17.3497 -16.7379 -16.5978 -16.3703 -16.2303 -16.0449 -15.7080 -15.3847 -14.9729 -14.8530 -14.7660 -14.6564 -14.5952 -14.0993 -13.8183 -13.6767 -13.4289 -13.2257 -12.7231 -12.6169 -12.3112 -12.1614 -11.9255 -11.7106 -11.6740 -11.4622 -11.3512 -11.1784 -10.7052 -10.6324 -10.3602 -10.2001 -9.5744 -8.8196 -8.3860 0.9431 1.4165 2.4463 2.5509 2.6438 2.9965 3.2930 3.5769 3.7109 3.8320 4.1326 4.3053 4.3920 4.5013 4.6749 4.9746 5.1669 5.1838 5.3056 5.4811 5.5369 5.7069 5.8439 5.9743 6.1717 6.2901 6.3671 6.5441 6.7583 6.9585 7.0749 7.1621 7.3309 7.4631 7.5927 7.6716 7.8796 7.9088 8.0762 8.2433 8.3141 8.4419 8.5788 8.7152 8.8671 8.9352 9.0378 9.1798 9.3271 9.4737 9.7092 9.9503 10.0221 10.2573 10.3470 10.4706 10.6393 10.6983 10.8570 11.1070 11.2175 11.2416 11.3317 11.4701 11.5692 11.7346 11.9077 12.0744 12.0773 12.1166 12.1683 12.3162 12.4489 12.6001 12.6766 12.8530 12.8902 13.0642 13.1908 13.4612 13.4973 13.5670 13.6349 13.7099 13.7285 13.7815 13.8837 14.0522 14.1622 14.2376 14.3438 14.4063 14.5590 14.7110 14.7500 14.8277 15.1081 15.2106 15.2978 15.3659 15.4673 15.6997 15.7846 16.1393 16.1539 16.5267 16.6154 16.7536 17.0894 17.1130 17.1610 17.4693 17.6272 17.6629 17.8009 18.0496 18.1832 18.3023 18.4563 18.7279 18.7813 18.9090 19.0431 19.2961 19.5174 19.6855 19.8392 20.1286 20.1974 20.5230 20.7413 20.8546 21.0588 21.1073 21.1662 21.6185 21.6659 21.8529 22.0261 22.1769 22.3423 22.4065 22.4827 22.6401 22.9550 23.0012 23.1137 23.3660 23.4963 23.7691 23.9481 24.1009 24.1780 24.3674 24.4165 24.5862 24.6132 24.8177 24.9413 25.3502 25.4787 25.5338 25.7673 25.9713 26.2875 26.3679 26.5933 26.7851 26.8103 27.1646 27.3168 27.4358 27.7036 27.9905 28.1065 28.1632 28.4263 28.6183 28.9581 28.9948 29.1853 29.2519 29.5874 29.6947 29.8396 30.1692 30.4941 30.6452 30.9675 31.0610 31.4841 31.5275 31.7053 31.8691 31.9912 32.0598 32.2756 32.3965 32.5765 32.7888 33.0573 33.2023 33.2588 33.3623 33.6905 33.8483 33.9651 34.0256 34.3930 34.6378 34.8503 34.9616 35.1889 35.4157 35.5821 35.7711 36.2882 36.4665 36.5564 36.8031 36.8862 37.3221 37.4801 37.6499 37.8033 37.9541 38.3114 38.4300 38.4763 38.6824 38.8085 38.9004 39.2267 39.4898 39.6432 39.6813 40.1973 40.2888 40.4403 40.6501 40.8627 40.9700 41.2618 41.3652 41.7809 41.9557 42.1489 42.3478 42.3864 42.6598 42.7244 42.9657 43.1292 43.2204 43.4367 43.5719 43.8321 44.0673 44.1023 44.3494 44.6170 44.7484 44.9536 45.1653 45.3214 45.4763 45.6605 45.9034 46.2322 46.3053 46.6772 46.7024 46.8313 47.1207 47.3387 47.6738 47.8615 47.9995 48.1849 48.3941 48.5798 48.6555 48.9423 49.1890 49.2610 49.7129 49.7760 50.0474 50.5949 50.8408 50.9357 51.0577 51.2681 51.6121 51.8119 51.8735 51.9580 52.0390 52.1374 52.4186 52.5809 52.7159 53.1176 53.2055 53.3946 53.6540 53.7292 54.0512 54.4228 54.4327 55.0277 55.4411 55.5813 55.8001 55.9752 56.2412 56.5392 57.0844 57.2247 57.4436 57.5680 58.1301 58.2314 58.3744 58.3885 58.8246 59.0573 59.4602 59.6265 59.7227 60.0843 60.1199 60.4719 60.8568 61.0898 61.4004 61.6086 61.8439 61.9065 62.1474 62.5297 62.8051 63.0879 63.1727 63.3044 63.5390 63.8299 64.0184 64.4093 64.4486 64.6437 65.0136 65.1378 65.3139 65.4852 65.5715 65.6516 65.7577 66.2117 66.3585 66.6330 66.7497 66.8984 67.5747 67.7336 68.0075 68.3206 68.4312 68.7424 69.1878 69.7291 69.8182 70.1428 70.3917 70.7775 71.3728 71.6136 71.7152 71.9485 72.5149 72.7381 72.8782 73.0895 73.4116 73.5057 73.7810 74.1709 74.4140 74.6014 74.7581 75.0214 75.6064 75.8707 75.9082 76.1609 76.4051 76.6827 76.7992 76.9716 77.2123 77.4978 77.6657 78.1152 78.4213 78.5321 78.7270 78.7990 79.0186 79.1777 79.3696 79.6107 79.7456 80.4008 80.4297 80.6239 80.7983 80.8174 81.1619 81.2930 81.5625 81.7204 81.8278 82.0790 82.2632 82.4525 82.5337 82.7357 82.8486 83.0507 83.2167 83.3545 83.5539 83.7552 83.7992 83.9067 84.0831 84.2065 84.5928 84.6726 84.7637 84.9177 85.1632 85.3114 85.5437 85.5674 85.8714 85.9908 86.1377 86.3449 86.4367 86.5956 86.6652 86.8503 86.9732 87.3299 87.4469 87.5599 87.8291 88.0195 88.1517 88.3209 88.4122 88.5695 88.6966 88.8412 89.0741 89.1431 89.3643 89.6928 89.7689 89.8737 90.0636 90.1845 90.3827 90.6056 90.8364 91.0659 91.3236 91.3757 91.5584 91.8760 92.0099 92.0805 92.2564 92.4476 92.9866 93.1016 93.1920 93.3735 93.6099 93.8754 93.9503 94.2227 94.3703 94.6075 94.7891 94.8524 95.2161 95.3356 95.7631 95.8160 95.9668 96.2235 96.4299 96.5544 96.9061 97.0980 97.2299 97.5746 97.8894 98.0059 98.1938 98.5204 98.6893 98.8408 99.2390 99.3605 99.6281 99.6486 99.9011 100.0931 100.1997 100.5255 100.7121 100.8764 100.8874 101.5178 101.5646 101.9119 102.0162 102.3969 102.5311 102.7102 103.0324 103.2324 103.2866 103.5461 103.6846 103.8112 104.0293 104.2874 104.5520 104.7159 104.8505 105.4346 105.7928 105.8393 106.2752 106.2953 106.4539 106.8157 106.9218 107.2820 107.4790 107.8758 108.0394 108.3981 108.5613 109.0225 109.1650 109.3953 109.8043 109.9471 110.3168 110.6963 111.0030 111.1548 111.2570 111.6365 111.9105 112.1675 112.3208 112.5967 112.8159 113.0243 113.1251 113.3103 113.5256 113.7513 113.8156 113.9134 114.0241 114.3886 114.6539 114.9718 115.0992 115.2396 115.5428 115.8712 116.0358 116.6198 116.7006 116.9465 117.2748 117.3269 117.5702 117.9544 118.0438 118.1013 118.3072 118.4885 118.5720 118.8313 119.1064 119.4174 119.4328 119.8164 119.8592 120.3865 120.5736 120.6601 121.1437 121.3730 121.6749 121.9016 122.3757 122.5937 122.7006 122.9906 123.3719 123.4414 124.3802 124.5247 125.1169 125.6930 125.8874 126.2268 126.3245 126.6615 126.9566 126.9886 127.9945 128.3435 128.4613 129.4476 129.4649 129.7957 130.2740 130.5891 131.0643 131.3426 131.8277 132.0246 132.3568 132.7890 132.9910 133.1056 133.6321 134.0970 134.3373 134.4129 134.5072 135.0228 135.4756 135.6349 135.7542 136.1066 136.4211 136.5880 136.8585 137.0821 137.7102 138.0619 138.2262 138.6398 138.6909 138.8713 139.0833 139.3354 139.8646 140.5336 140.8739 141.0759 141.3569 141.8714 142.2410 142.4619 142.5146 142.9363 143.7782 143.8564 144.2510 144.4619 144.8284 145.2438 145.6568 145.7588 146.2515 146.4942 146.7716 146.8307 147.3024 147.5664 147.8423 148.2424 148.2990 148.6768 149.1191 149.4442 150.2190 150.3483 150.5523 150.8207 151.2290 151.5564 151.6777 151.8003 152.0489 152.5757 152.9035 153.1476 153.4465 154.0009 154.1785 154.4799 154.5295 155.2706 155.6792 156.0066 156.1602 156.4704 156.8839 157.3419 157.6087 157.7680 158.7169 159.5044 160.0414 160.3668 160.8248 161.1723 161.5135 162.8746 163.0283 163.5304 164.9690 165.3341 167.3885 168.4158 168.7441 169.1070 170.1712 171.6739 173.2701 174.5261 176.8986 177.1939 179.2212 179.4895 182.1767 185.2501 185.7860 188.8423 188.9660 191.9510 193.1429 194.0256 197.4351 200.1387 201.9085 206.5163 221.6031 222.3743 223.2834 223.5907 223.7418 224.0785 227.7866 228.1025 229.2288 230.5371 294.8459 295.1750 297.6075 298.9597 313.0288 313.2252 613.0334 623.1659 631.6079 632.2145 634.2502 634.6384 637.6429 640.0472 641.0230 641.6794 642.6936 643.1480 648.1787 649.2889 651.6802 713.7389 717.2400 884.4699 901.9107 908.0870 1200.6858 1211.2523 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 Cl Cl O O N 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 -0.064539 -0.072794 -0.539254 -0.305702 -0.115497 0.021180 -0.317251 -0.131184 -0.135378 -0.065233 -0.094354 0.145993 0.399504 0.126894 -0.214186 -0.079598 0.331201 -0.063967 -0.047610 0.050901 -0.404655 0.006507 0.083181 0.083344 0.083079 0.085149 0.115547 0.104747 0.097564 0.097565 0.140896 0.119511 0.143598 0.134986 0.279854 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 Cl Cl O O N 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 17.0645 17.0728 8.5393 8.3057 7.1155 6.9788 7.3173 6.1312 6.1354 6.0652 6.0944 5.8540 5.6005 5.8731 6.2142 6.0796 5.6688 6.0640 6.0476 5.9491 6.4047 5.9935 0.9168 0.9167 0.9169 0.9149 0.8845 0.8953 0.9024 0.9024 0.8591 0.8805 0.8564 0.8650 0.7201 17.0000 17.0000 8.0000 8.0000 7.0000 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 -0.0645 -0.0728 -0.5393 -0.3057 -0.1155 0.0212 -0.3173 -0.1312 -0.1354 -0.0652 -0.0944 0.1460 0.3995 0.1269 -0.2142 -0.0796 0.3312 -0.0640 -0.0476 0.0509 -0.4047 0.0065 0.0832 0.0833 0.0831 0.0851 0.1155 0.1047 0.0976 0.0976 0.1409 0.1195 0.1436 0.1350 0.2799 1.2489 1.2382 1.9796 2.1125 3.2827 3.1805 2.9118 3.9413 3.9055 3.8733 3.9317 4.0913 4.2743 3.7302 3.9430 4.0626 3.8559 4.0194 3.9513 3.9228 3.6566 3.7120 1.0136 1.0096 1.0098 1.0108 0.9946 1.0054 1.0178 1.0085 1.0142 1.0227 0.9830 0.9859 0.9512 1.2489 1.2382 1.9796 2.1125 3.2827 3.1805 2.9118 3.9413 3.9055 3.8733 3.9317 4.0913 4.2743 3.7302 3.9430 4.0626 3.8559 4.0194 3.9513 3.9228 3.6566 3.7120 1.0136 1.0096 1.0098 1.0108 0.9946 1.0054 1.0178 1.0085 1.0142 1.0227 0.9830 0.9859 0.9512 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1156 1.0777 1.8541 1.1392 0.9506 0.8918 1.1920 1.1499 0.9240 1.1859 0.9483 1.8215 0.9358 0.9525 0.9998 1.0059 0.9259 1.0020 1.0024 0.9846 0.9855 0.9621 0.9946 0.9934 1.3701 1.3342 1.3582 0.9474 1.3951 1.2884 1.4213 0.9657 1.0164 1.0359 0.9508 2.7239 0.9605 0 15 1 18 2 12 3 16 3 19 4 9 4 11 4 12 5 6 5 12 5 13 6 11 7 8 7 9 7 22 7 23 8 10 8 24 8 25 9 26 9 27 10 11 10 28 10 29 13 14 13 15 14 16 14 30 15 17 16 18 17 18 17 31 19 20 19 32 19 33 20 21 21 34 -0.017618846 -1814.602676068457 33.95494 -31.15560 2.79933 -15.84524 15.17144 -0.67380 6.04554 -4.91005 1.13549 3.09509 7.86710