Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl N N N 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 H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 299.6536999999998 AuxInfo=1/0/N:22,19,21,8,10,9,18,11,20,17,16,12,13,14,15,1,7,6,3,5,2,4/CRV:1.2,3.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2,19.2/rA:37nClNN2NNN2N1CCCCC3C3C3C3C3C3CCC2C2C2HHHHHHHHHHHHHHH/rB:;s2;;;s4;;;s8;s8;s2s10;s2s9;s1s12;s3s4s13;s4s5;s15;s6s16;s5;s5;s7s16;s18;s21;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s18;s19;s19;s19;s22;/rC:1.1916,2.3681,-1.1099;2.1859,-.7555,.8702;.8879,-.7956,1.1378;-.9837,.5344,.5699;-1.9346,-1.5307,-.1987;-1.3538,1.7533,1.0342;-5.662,-.0061,.3564;4.7839,-.7404,-.1571;3.9474,.5248,-.3255;4.5142,-1.3794,1.1996;3.0665,-1.8223,1.3151;2.541,.2845,.093;1.3706,.9666,-.1594;.3795,.2447,.5125;-2.041,-.2697,.2876;-3.1662,.4936,.6161;-2.6513,1.7305,1.0719;-.956,-1.8483,-1.2376;-3.1048,-2.3867,-.1528;-4.5297,.1919,.4652;-.8144,-.8001,-2.2418;-.6758,.0803,-3.047;4.5471,-1.4516,-.9535;5.8409,-.4926,-.2576;3.9655,.877,-1.3583;4.365,1.3323,.2834;5.1492,-2.2531,1.3503;4.7519,-.6708,1.9979;2.8831,-2.7031,.6956;2.8045,-2.0734,2.3422;-3.2173,2.5849,1.4107;.0199,-2.0833,-.8076;-1.2942,-2.7627,-1.726;-3.8115,-2.1923,-.9639;-3.6154,-2.2805,.802;-2.7804,-3.4237,-.2231;-.5569,.8588,-3.7669; 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 1245 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 903 ENuc 1945.4417859262 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 1.305e-05 Time for diagonalization 0.338 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.180 sec Total time needed 0.522 sec 17 7 7 7 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 1 1 299.6536999999998 AuxInfo=1/0/N:22,19,21,8,10,9,18,11,20,17,16,12,13,14,15,1,7,6,3,5,2,4/CRV:1.2,3.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2,19.2/rA:37nClNN2NNN2N1CCCCC3C3C3C3C3C3CCC2C2C2HHHHHHHHHHHHHHH/rB:;s2;;;s4;;;s8;s8;s2s10;s2s9;s1s12;s3s4s13;s4s5;s15;s6s16;s5;s5;s7s16;s18;s21;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s18;s19;s19;s19;s22;/rC:1.1916,2.3681,-1.1099;2.1859,-.7555,.8702;.8879,-.7956,1.1378;-.9837,.5344,.5699;-1.9346,-1.5307,-.1987;-1.3538,1.7533,1.0342;-5.662,-.0061,.3564;4.7839,-.7404,-.1571;3.9474,.5248,-.3255;4.5142,-1.3794,1.1996;3.0665,-1.8223,1.3151;2.541,.2845,.093;1.3706,.9666,-.1594;.3795,.2447,.5125;-2.041,-.2697,.2876;-3.1662,.4936,.6161;-2.6513,1.7305,1.0719;-.956,-1.8483,-1.2376;-3.1048,-2.3867,-.1528;-4.5297,.1919,.4652;-.8144,-.8001,-2.2418;-.6758,.0803,-3.047;4.5471,-1.4516,-.9535;5.8409,-.4926,-.2576;3.9655,.877,-1.3583;4.365,1.3323,.2834;5.1492,-2.2531,1.3503;4.7519,-.6708,1.9979;2.8831,-2.7031,.6956;2.8045,-2.0734,2.3422;-3.2173,2.5849,1.4107;.0199,-2.0833,-.8076;-1.2942,-2.7627,-1.726;-3.8115,-2.1923,-.9639;-3.6154,-2.2805,.802;-2.7804,-3.4237,-.2231;-.5569,.8588,-3.7669; 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" 299.6536999999998 AuxInfo=1/0/N:22,19,21,8,10,9,18,11,20,17,16,12,13,14,15,1,7,6,3,5,2,4/CRV:1.2,3.2,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.2,19.2/rA:37nClNN2NNN2N1CCCCC3C3C3C3C3C3CCC2C2C2HHHHHHHHHHHHHHH/rB:;s2;;;s4;;;s8;s8;s2s10;s2s9;s1s12;s3s4s13;s4s5;s15;s6s16;s5;s5;s7s16;s18;s21;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s18;s19;s19;s19;s22;/rC:1.1916,2.3681,-1.1099;2.1859,-.7555,.8702;.8879,-.7956,1.1378;-.9837,.5344,.5699;-1.9346,-1.5307,-.1987;-1.3538,1.7533,1.0342;-5.662,-.0061,.3564;4.7839,-.7404,-.1571;3.9474,.5248,-.3255;4.5142,-1.3794,1.1996;3.0665,-1.8223,1.3151;2.541,.2845,.093;1.3706,.9666,-.1594;.3795,.2447,.5125;-2.041,-.2697,.2876;-3.1662,.4936,.6161;-2.6513,1.7305,1.0719;-.956,-1.8483,-1.2376;-3.1048,-2.3867,-.1528;-4.5297,.1919,.4652;-.8144,-.8001,-2.2418;-.6758,.0803,-3.047;4.5471,-1.4516,-.9535;5.8409,-.4926,-.2576;3.9655,.877,-1.3583;4.365,1.3323,.2834;5.1492,-2.2531,1.3503;4.7519,-.6708,1.9979;2.8831,-2.7031,.6956;2.8045,-2.0734,2.3422;-3.2173,2.5849,1.4107;.0199,-2.0833,-.8076;-1.2942,-2.7627,-1.726;-3.8115,-2.1923,-.9639;-3.6154,-2.2805,.802;-2.7804,-3.4237,-.2231;-.5569,.8588,-3.7669; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl N C H 2.3800 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 2097 GEPOL Volume 2228.0224 GEPOL Surface-area 1186.0323 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1369.31411480 1945.44178593 -3314.75590072 -5734.46553624 2419.70963551 -0.03496767 -2734.06360185 1364.74948706 2.00334466 82.000034705945 82.000034705945 164.000069411890 -109.697253641935 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4487 -395.0231 -394.8801 -393.5791 -393.2793 -393.2296 -392.3843 -282.5273 -281.6612 -281.3182 -281.1264 -281.0803 -281.0102 -280.7211 -280.6948 -280.4482 -280.3464 -279.9932 -279.9168 -279.7032 -279.6565 -279.6184 -260.7047 -199.5489 -199.2988 -199.2974 -32.9504 -32.4088 -29.7098 -28.0402 -27.6759 -27.1676 -26.2182 -25.3801 -25.0036 -24.4622 -24.3547 -23.0073 -22.7083 -22.1459 -21.3138 -20.7160 -20.2512 -19.6861 -18.7358 -18.3576 -17.8788 -17.1936 -17.0115 -16.6320 -16.5462 -16.3067 -16.0986 -15.4626 -15.3293 -15.1680 -14.9229 -14.7243 -14.6218 -14.5014 -14.2697 -14.0715 -13.8356 -13.4581 -13.0976 -13.0261 -12.8066 -12.5197 -12.1066 -11.9734 -11.8602 -11.6855 -11.6460 -11.2716 -11.0601 -10.8640 -10.4928 -10.2570 -10.1530 -9.1683 -8.8649 -8.2700 1.5184 2.0382 2.4351 2.6771 2.8289 3.0869 3.1782 3.4876 3.5111 3.5405 4.0292 4.1110 4.3620 4.4566 4.5729 4.8174 4.9096 5.0631 5.1504 5.2788 5.3880 5.5007 5.5100 5.7961 5.8728 6.0405 6.1615 6.2385 6.3625 6.4851 6.6090 6.9542 7.0186 7.2565 7.3039 7.6231 7.6920 7.8050 7.9519 8.0210 8.0726 8.2587 8.3714 8.4285 8.5135 8.6854 8.8438 8.9605 9.1022 9.1784 9.4688 9.5903 9.7376 9.8187 9.9436 10.0845 10.2566 10.4087 10.5505 10.6733 10.8405 11.0240 11.1291 11.2852 11.4075 11.6445 11.6802 11.7814 11.9634 12.1412 12.2604 12.4128 12.4203 12.5432 12.8930 13.0026 13.0668 13.1478 13.2441 13.4323 13.4660 13.5524 13.6523 13.7683 13.8659 13.9103 14.0611 14.1566 14.1943 14.2471 14.3250 14.3785 14.4886 14.5530 14.7111 14.8142 15.0184 15.1644 15.2510 15.3408 15.4903 15.5023 15.7084 15.8480 15.9742 16.0828 16.4349 16.4528 16.7945 16.9308 17.1192 17.1404 17.2484 17.3268 17.4252 17.5530 17.6813 17.8674 18.1138 18.2887 18.4136 18.4868 18.7837 18.8081 19.0250 19.1975 19.2146 19.5271 19.6643 19.9991 20.2036 20.3129 20.4963 20.5422 20.7498 21.0414 21.1658 21.3903 21.5461 21.8510 21.9269 22.0700 22.2486 22.4098 22.7426 22.8800 22.9376 23.0642 23.3554 23.4562 23.6345 23.6959 23.9347 24.0010 24.2875 24.4820 24.5966 24.7726 25.0707 25.2831 25.3364 25.3765 25.5662 25.9046 26.0612 26.2170 26.3495 26.5794 26.7232 27.0135 27.2146 27.4700 27.5033 27.6135 27.9174 28.1297 28.3643 28.5762 28.7624 29.1339 29.4228 29.4432 29.5185 29.7130 29.9403 30.0715 30.3904 30.4864 30.5083 30.7153 31.0064 31.0629 31.1285 31.3974 31.4820 31.7288 31.9333 32.1553 32.4070 32.6272 32.7468 32.7894 32.8791 33.1568 33.4246 33.4884 33.5915 33.6946 33.8653 33.9923 34.1189 34.3903 34.4338 34.5095 34.7827 34.8969 35.0898 35.2866 35.3572 35.4826 35.6309 35.9904 36.2674 36.3461 36.4729 36.8799 36.9046 37.1115 37.5865 37.7472 37.8147 38.0301 38.3033 38.4783 38.5545 38.7348 38.8169 38.9982 39.2511 39.3720 39.5754 39.6587 39.9134 40.0896 40.4541 40.5156 40.7132 40.7852 40.9508 41.2514 41.3828 41.8384 41.9554 42.1081 42.2801 42.3361 42.5318 42.8022 42.9623 42.9702 43.1115 43.2860 43.3382 43.7005 43.7609 43.8022 43.9734 44.3001 44.3779 44.4283 44.5931 44.7387 45.0575 45.1551 45.2853 45.5059 45.6501 46.0616 46.1217 46.3121 46.4730 46.7258 46.8885 47.1921 47.2668 47.5576 47.7840 47.8548 48.0360 48.4596 48.6402 48.8151 48.9677 49.0778 49.4263 49.6296 49.9377 50.1853 50.5859 50.7371 50.9350 51.1575 51.3471 51.8324 52.0866 52.1685 52.3632 52.4647 52.7160 52.9762 53.0708 53.2217 53.6657 54.0441 54.2576 54.4061 54.6375 54.8176 55.2141 55.3569 55.5071 55.7172 55.8972 55.9275 56.2097 56.5019 56.8225 56.9296 57.8156 57.8999 58.1825 58.6520 59.0381 59.2865 59.5694 59.7086 59.9361 60.2574 60.4817 60.9501 61.2279 61.5073 61.7567 61.8864 62.3194 62.6599 62.8963 63.1514 63.4552 63.5800 63.8622 64.4306 64.4876 64.7949 65.0116 65.3192 65.3612 65.6881 65.9552 66.1800 66.3978 66.6322 66.8476 67.0754 67.3595 67.9082 68.1895 68.5605 69.0970 69.1947 69.3410 69.8349 69.9552 70.1871 70.5393 70.8983 71.0299 71.2673 71.4286 71.8831 72.1575 72.2120 72.4607 72.5660 72.6555 72.8488 73.0163 73.3182 73.6686 73.7524 74.0896 74.2698 74.5161 74.6905 74.9485 75.0539 75.1988 75.3146 75.4207 75.7260 75.8750 76.3393 76.5104 76.6863 76.8600 77.1729 77.3501 77.5459 77.6994 77.8130 77.9998 78.3857 78.4549 78.8148 79.0922 79.2119 79.4413 79.6979 79.7921 79.9575 80.4169 80.5947 80.7177 80.9689 81.0762 81.2729 81.5799 81.6647 81.8833 81.9082 82.1645 82.4042 82.5203 82.6101 82.9304 83.1090 83.1747 83.4161 83.5722 83.8447 83.8811 84.0067 84.2463 84.4352 84.6340 84.9477 84.9660 85.1385 85.2044 85.4011 85.4647 85.6444 85.9367 86.0989 86.1673 86.3242 86.6404 86.6930 86.9268 87.1504 87.2992 87.5003 87.5121 87.8800 88.0981 88.1867 88.2751 88.4065 88.5283 88.7178 88.7379 88.9352 89.0704 89.1770 89.2678 89.4526 89.6255 89.6534 89.8776 90.0387 90.1295 90.2827 90.4403 90.5770 90.8093 90.9582 91.1987 91.3754 91.4710 91.7845 92.0056 92.2111 92.4395 92.7538 92.9133 93.1256 93.3576 93.5788 93.8071 93.9301 93.9774 94.3705 94.6320 94.7457 94.9001 94.9675 95.3397 95.5056 95.5856 95.7417 95.9178 96.0052 96.3151 96.7614 96.8966 97.0378 97.4230 97.6020 97.8043 97.8717 98.2172 98.5004 98.7055 98.9572 99.0631 99.2261 99.3793 99.5406 99.6811 100.0502 100.1791 100.5551 100.5989 100.7084 100.9485 101.1400 101.3275 101.4877 101.8318 101.8769 102.1936 102.5352 102.5850 102.9106 103.0571 103.2713 103.3409 103.5692 103.8094 104.1797 104.4536 104.7479 104.9917 105.0882 105.3318 105.4088 105.4739 105.9089 105.9999 106.1478 106.4251 106.6037 107.0904 107.2901 107.5372 107.8349 108.0613 108.2815 108.3889 108.4809 108.9688 109.1810 109.2810 109.4376 109.4899 109.7736 109.9327 109.9677 110.1244 110.4352 110.7210 110.8953 111.0266 111.1442 111.5298 111.6458 111.7557 111.9976 112.3480 112.3861 113.0403 113.2239 113.3976 113.4349 113.6335 113.7362 113.9161 114.1171 114.4389 114.6625 114.7123 114.8814 115.3061 115.4883 115.7619 115.9895 116.2957 116.5116 116.5526 116.6236 116.7853 117.0688 117.4262 117.7058 117.7964 118.0296 118.4112 118.5134 118.8366 119.0104 119.0408 119.4852 119.5068 119.7692 119.9818 120.3271 120.5491 120.6134 121.0405 121.1964 121.3343 121.5821 121.8898 121.9832 122.4400 122.5084 122.7719 123.0240 123.3391 123.6967 124.4600 124.5192 124.6639 124.9808 125.0797 125.5335 126.0791 126.3789 126.5327 126.6921 126.9470 127.4455 127.8745 128.0590 128.3151 128.4981 129.1254 129.4108 129.7278 129.7693 130.3689 130.4455 130.6660 131.0134 131.1020 131.2799 131.9767 132.0894 132.7531 132.8811 133.6463 133.7344 133.8433 134.1961 134.5828 134.7553 134.9990 135.3737 135.6419 135.8739 136.0855 136.2186 136.6512 136.9850 137.2358 137.5433 137.6876 137.9670 138.1634 138.4127 138.5187 139.0248 139.2204 139.3373 139.7317 139.9417 140.2179 140.3721 140.5998 140.8787 141.1921 141.6980 141.8956 142.2070 142.5380 142.5533 142.6948 143.2131 143.3485 143.5644 143.7712 144.3041 144.5879 144.9013 145.2394 145.3913 145.5820 145.9510 146.0374 146.2257 146.9629 147.0044 147.2123 147.3688 147.6772 147.9930 148.4017 148.4959 148.9477 149.0784 149.4963 149.8513 150.2012 150.4411 150.5269 150.7812 150.8892 150.9938 151.3738 151.4696 151.6270 151.8561 152.3476 152.7217 152.8911 153.1607 153.2985 153.5355 153.8500 154.2560 154.2892 155.1845 155.2939 155.5445 155.7542 156.2819 156.5396 156.8323 157.2577 157.3327 157.4270 157.6446 157.9787 158.5262 158.9140 159.1175 159.3797 159.8299 159.9445 160.2962 160.5701 160.9413 161.2991 162.3116 163.2939 164.6428 164.8389 166.1007 166.9615 167.6829 169.1320 169.8266 170.1205 172.4025 172.9859 175.8266 176.9352 177.9773 183.2961 195.9429 198.0823 222.4155 223.3817 224.8370 227.5582 230.2930 296.1894 298.8132 313.8826 620.9303 633.3395 635.0735 635.4748 637.0510 639.9076 640.4304 641.0363 641.6010 642.2725 644.0631 644.6464 647.6006 651.1178 654.5740 720.7783 877.8324 882.2808 886.0041 900.3836 902.9163 907.8858 -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 Cl N N N 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 H H -0.068378 0.171944 -0.354829 0.206315 -0.154882 -0.329952 -0.124830 -0.136794 -0.092841 -0.130299 -0.050545 0.033318 -0.072351 0.030721 0.107274 -0.003527 -0.065053 -0.035093 -0.212612 -0.157324 -0.430409 0.049859 0.081495 0.084834 0.090345 0.099881 0.084859 0.083243 0.106659 0.106755 0.168998 0.137740 0.128744 0.130785 0.119727 0.111965 0.284257 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 Cl N N N 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 H H 17.0684 6.8281 7.3548 6.7937 7.1549 7.3300 7.1248 6.1368 6.0928 6.1303 6.0505 5.9667 6.0724 5.9693 5.8927 6.0035 6.0651 6.0351 6.2126 6.1573 6.4304 5.9501 0.9185 0.9152 0.9097 0.9001 0.9151 0.9168 0.8933 0.8932 0.8310 0.8623 0.8713 0.8692 0.8803 0.8880 0.7157 17.0000 7.0000 7.0000 7.0000 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 1.0000 1.0000 -0.0684 0.1719 -0.3548 0.2063 -0.1549 -0.3300 -0.1248 -0.1368 -0.0928 -0.1303 -0.0505 0.0333 -0.0724 0.0307 0.1073 -0.0035 -0.0651 -0.0351 -0.2126 -0.1573 -0.4304 0.0499 0.0815 0.0848 0.0903 0.0999 0.0849 0.0832 0.1067 0.1068 0.1690 0.1377 0.1287 0.1308 0.1197 0.1120 0.2843 1.2471 3.3023 2.8973 3.2377 3.1717 2.8427 3.1485 3.9238 3.9149 3.9251 3.8798 3.9010 3.9260 4.1415 4.1904 3.6143 4.1329 3.9082 3.9049 4.0479 3.7479 3.6358 1.0099 1.0100 1.0133 1.0020 1.0142 1.0098 0.9946 1.0068 1.0005 0.9892 0.9895 0.9821 0.9891 0.9949 0.9539 1.2471 3.3023 2.8973 3.2377 3.1717 2.8427 3.1485 3.9238 3.9149 3.9251 3.8798 3.9010 3.9260 4.1415 4.1904 3.6143 4.1329 3.9082 3.9049 4.0479 3.7479 3.6358 1.0099 1.0100 1.0133 1.0020 1.0142 1.0098 0.9946 1.0068 1.0005 0.9892 0.9895 0.9821 0.9891 0.9949 0.9539 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1556 1.0163 0.8877 1.3257 0.1236 1.6379 0.9258 1.0159 1.2949 1.2504 0.9073 0.9189 0.1077 1.7484 3.0254 0.9246 0.9358 1.0050 1.0056 0.9667 0.9998 0.9890 0.9481 1.0002 1.0044 0.9821 0.9861 1.4262 1.3114 1.3530 1.2623 0.9793 0.9630 1.0679 0.9918 0.9836 0.9782 0.9820 0.9817 2.7127 0.9369 0 12 1 2 1 10 1 11 2 11 2 13 3 5 3 13 3 14 4 14 4 17 4 18 5 14 5 16 6 19 7 8 7 9 7 22 7 23 8 11 8 24 8 25 9 10 9 26 9 27 10 28 10 29 11 12 12 13 14 15 15 16 15 19 16 30 17 20 17 31 17 32 18 33 18 34 18 35 20 21 21 36 -0.020657155 -1369.334771951832 16.34357 -12.04443 4.29913 -18.84430 16.68999 -2.15432 0.76806 -1.35835 -0.59029 4.84480 12.31450