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 Cl O O N N 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 2 2 3 3 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 5 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3247,.6743,.4081;-.2767,-.5704,-.7882;-3.2496,-.2895,-1.102;-1.3919,1.2031,.2261;-1.6474,1.9967,-.8206;-1.2912,3.2782,.9003;-2.8538,-2.3111,.1412;-2.5444,-.9168,-.3554;-1.2465,-.2477,.1475;-1.6017,-3.1894,.2085;-3.4359,-2.1364,1.5556;-3.891,-2.9647,-.7665;1.0316,-.2739,-.4601;-1.1652,2.0141,1.2533;1.6384,-.8191,.6607;1.7334,.5581,-1.3159;-1.5855,3.2406,-.3903;2.9645,-.5213,.9307;3.0638,.8474,-1.0536;3.6677,.3092,.0715;-1.0006,-.5514,1.1683;-1.8873,-4.1749,.5782;-1.1426,-3.3263,-.7708;-.8438,-2.8081,.8943;-3.6844,-3.1192,1.9587;-4.3476,-1.5377,1.5459;-2.7296,-1.6719,2.246;-3.5245,-3.0687,-1.7888;-4.8285,-2.4099,-.7953;-4.1138,-3.9654,-.3942;-.9135,1.6399,2.2335;1.0994,-1.4848,1.3235;1.2515,.9734,-2.1918;-1.7636,4.0863,-1.0352;3.4422,-.9455,1.8032;3.6163,1.492,-1.7235;-1.8769,1.6331,-1.7413; 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 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 154 Dim 869 ENuc 1711.3388308167 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 7.962e-06 Time for diagonalization 0.347 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.301 sec Total time needed 0.653 sec 17 8 8 7 7 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 1 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3247,.6743,.4081;-.2767,-.5704,-.7882;-3.2496,-.2895,-1.102;-1.3919,1.2031,.2261;-1.6474,1.9967,-.8206;-1.2912,3.2782,.9003;-2.8538,-2.3111,.1412;-2.5444,-.9168,-.3554;-1.2465,-.2477,.1475;-1.6017,-3.1894,.2085;-3.4359,-2.1364,1.5556;-3.891,-2.9647,-.7665;1.0316,-.2739,-.4601;-1.1652,2.0141,1.2533;1.6384,-.8191,.6607;1.7334,.5581,-1.3159;-1.5855,3.2406,-.3903;2.9645,-.5213,.9307;3.0638,.8474,-1.0536;3.6677,.3092,.0715;-1.0006,-.5514,1.1683;-1.8873,-4.1749,.5782;-1.1426,-3.3263,-.7708;-.8438,-2.8081,.8943;-3.6844,-3.1192,1.9587;-4.3476,-1.5377,1.5459;-2.7296,-1.6719,2.246;-3.5245,-3.0687,-1.7888;-4.8285,-2.4099,-.7953;-4.1138,-3.9654,-.3942;-.9135,1.6399,2.2335;1.0994,-1.4848,1.3235;1.2515,.9734,-2.1918;-1.7636,4.0863,-1.0352;3.4422,-.9455,1.8032;3.6163,1.492,-1.7235;-1.8769,1.6331,-1.7413; 1 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" 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,19.1/rA:37nClOO1NNN2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s5;/rC:5.3247,.6743,.4081;-.2767,-.5704,-.7882;-3.2496,-.2895,-1.102;-1.3919,1.2031,.2261;-1.6474,1.9967,-.8206;-1.2912,3.2782,.9003;-2.8538,-2.3111,.1412;-2.5444,-.9168,-.3554;-1.2465,-.2477,.1475;-1.6017,-3.1894,.2085;-3.4359,-2.1364,1.5556;-3.891,-2.9647,-.7665;1.0316,-.2739,-.4601;-1.1652,2.0141,1.2533;1.6384,-.8191,.6607;1.7334,.5581,-1.3159;-1.5855,3.2406,-.3903;2.9645,-.5213,.9307;3.0638,.8474,-1.0536;3.6677,.3092,.0715;-1.0006,-.5514,1.1683;-1.8873,-4.1749,.5782;-1.1426,-3.3263,-.7708;-.8438,-2.8081,.8943;-3.6844,-3.1192,1.9587;-4.3476,-1.5377,1.5459;-2.7296,-1.6719,2.246;-3.5245,-3.0687,-1.7888;-4.8285,-2.4099,-.7953;-4.1138,-3.9654,-.3942;-.9135,1.6399,2.2335;1.0994,-1.4848,1.3235;1.2515,.9734,-2.1918;-1.7636,4.0863,-1.0352;3.4422,-.9455,1.8032;3.6163,1.492,-1.7235;-1.8769,1.6331,-1.7413; 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 2161 GEPOL Volume 2096.6556 GEPOL Surface-area 1187.1432 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1318.54633928 1711.33883082 -3029.88517010 -5179.10760560 2149.22243550 -0.10822911 -2632.66827439 1314.12193511 2.00336681 77.000013197863 77.000013197863 154.000026395726 -103.847229811665 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5737 -525.4411 -524.3652 -396.9429 -396.6990 -393.8988 -283.9440 -283.3048 -283.2961 -283.2829 -282.1080 -281.8731 -280.8129 -280.5353 -280.5184 -280.5018 -280.4570 -279.7816 -279.6673 -279.4992 -260.8460 -199.6806 -199.4460 -199.4380 -35.5656 -33.8624 -32.9916 -29.9187 -28.8030 -28.0854 -26.6524 -26.2705 -24.9404 -24.4359 -23.2645 -22.5969 -22.2733 -22.2305 -22.0129 -21.4580 -20.7262 -20.3110 -19.3604 -18.8293 -18.5947 -18.0742 -17.5812 -17.2655 -16.6498 -16.6046 -16.3984 -16.0347 -15.8588 -15.6140 -15.4016 -15.0561 -14.9138 -14.7175 -14.2777 -14.0838 -13.5378 -13.4203 -13.3967 -13.2779 -13.1351 -12.8540 -12.6649 -12.3823 -12.3580 -12.2829 -12.0164 -11.9437 -11.7520 -11.5285 -10.4606 -10.1383 -9.3452 -0.0324 0.6418 0.9325 1.0718 1.9654 2.5965 2.8875 3.1817 3.5434 3.8499 4.0583 4.1816 4.3215 4.3762 4.5299 4.5942 4.6789 4.8986 4.9141 5.0336 5.1417 5.3253 5.4316 5.6025 5.8334 6.0739 6.1215 6.2882 6.4291 6.4869 6.5461 6.6465 6.8671 7.0894 7.1719 7.3209 7.4253 7.5484 7.6724 7.8390 7.9565 8.0540 8.2928 8.4951 8.5903 8.6521 8.7323 8.8686 9.0596 9.2006 9.3011 9.6470 9.7030 9.8308 9.9805 10.0212 10.1816 10.4212 10.6870 10.8407 10.8897 11.0445 11.1929 11.3505 11.4508 11.6549 11.7411 11.8573 11.9657 11.9948 12.1034 12.2139 12.5150 12.6031 12.7227 12.8120 13.0172 13.0934 13.1523 13.2982 13.4613 13.5113 13.6232 13.7760 13.9053 13.9913 14.0528 14.1400 14.2643 14.3576 14.4614 14.5514 14.5968 14.7682 14.9043 14.9748 15.0808 15.2172 15.2780 15.5334 15.5379 15.7575 15.8642 16.0598 16.1893 16.3611 16.5441 16.5959 16.7620 16.8517 17.2299 17.2762 17.4334 17.6367 17.7925 17.9407 18.1228 18.3610 18.5221 18.6915 18.8765 19.0032 19.1547 19.5446 19.6973 19.9136 20.0005 20.1096 20.4545 20.6777 20.8100 21.0490 21.2298 21.3557 21.5949 21.8521 21.9376 22.1598 22.2856 22.4775 22.6237 22.7138 22.9125 23.1330 23.3072 23.4995 23.6698 23.9449 24.3468 24.4306 24.5993 24.7493 24.8114 25.0977 25.1640 25.6072 25.7319 26.1083 26.2816 26.3800 26.5781 26.7359 26.9956 27.2549 27.3390 27.4712 27.5530 27.8321 28.1120 28.3668 28.4692 28.5441 28.6587 28.7282 28.8612 29.0264 29.2159 29.5315 29.5804 29.7825 29.8750 30.2234 30.2919 30.4472 30.6193 30.7880 30.9162 31.4290 31.5988 31.7579 31.8473 32.1416 32.2678 32.4016 32.9438 33.1573 33.2004 33.5492 33.7326 33.7640 33.9744 34.1275 34.3539 34.6272 34.7752 34.9345 35.0472 35.3835 35.6737 35.8193 35.8659 35.9907 36.5380 36.6263 36.8074 36.9495 37.0263 37.1230 37.3300 37.5748 37.6229 37.6969 38.0575 38.1077 38.2882 38.4906 38.6260 38.9252 39.1350 39.2484 39.5008 39.6981 39.7538 39.9033 40.1453 40.6340 40.6605 40.9678 41.0955 41.2278 41.4996 41.5888 41.9173 41.9400 42.1720 42.4261 42.5479 42.6896 42.9644 43.0775 43.1862 43.3725 43.5175 43.8252 43.9223 44.0435 44.3096 44.3923 44.4550 44.6632 44.7797 45.0735 45.2044 45.2807 45.4185 45.5704 45.8162 46.0002 46.2983 46.5007 46.7054 46.8359 46.9451 47.1202 47.2761 47.6973 47.7855 47.9530 48.1839 48.4312 48.7241 49.0570 49.1189 49.2623 49.5662 49.8629 50.1881 50.5239 50.6992 50.8836 51.0792 51.4036 51.6219 51.7320 52.0544 52.1039 52.1870 52.6962 52.8651 53.2719 53.4876 54.2868 54.5488 54.6314 54.9875 55.0489 55.3559 55.3754 55.8539 56.1126 56.8083 56.9275 57.1089 57.2256 57.5709 57.7039 57.9322 58.3276 58.7489 58.8271 58.9673 59.1864 59.5932 59.6969 59.9205 60.1330 60.6616 61.0238 61.4352 61.5808 61.7180 62.0262 62.2533 62.5857 62.6860 62.9855 63.2881 63.6962 64.0047 64.1719 64.3679 64.5156 64.8390 65.0512 65.2598 65.4792 65.6753 65.9061 66.0292 66.4202 66.7892 67.0703 67.4419 67.6713 68.2546 68.9590 69.3685 69.5035 70.0381 70.4620 70.9563 71.7215 71.9036 72.2345 72.3457 72.6147 72.9021 73.0773 73.4279 73.5414 73.8235 74.1986 74.6799 74.9471 75.3732 75.5551 75.8431 76.1459 76.2920 76.4084 76.7061 76.9224 77.0826 77.2234 77.3196 77.7077 77.9203 78.1846 78.4167 78.6062 78.8744 79.0644 79.1130 79.3147 79.3897 79.4795 79.7032 79.7518 79.8684 80.3038 80.4612 80.6460 80.6994 80.9131 81.2015 81.3447 81.4427 81.6466 81.8936 82.0367 82.3053 82.3886 82.5440 82.7026 82.7725 82.9400 83.1649 83.4429 83.4778 83.7389 84.0638 84.1678 84.2228 84.5446 84.7482 84.9121 84.9915 85.2299 85.4311 85.6467 85.7815 85.9701 86.0083 86.1006 86.4013 86.6241 87.0827 87.2131 87.3348 87.5827 87.7315 87.8431 88.1174 88.3267 88.4463 88.6877 88.9176 89.1170 89.3624 89.4869 89.6449 89.7020 89.8060 89.9876 90.2315 90.4734 90.7073 90.8877 91.0148 91.1200 91.4742 91.6638 91.8047 91.9111 92.1348 92.1828 92.3153 92.6695 92.8187 92.9830 93.1522 93.4933 93.6004 93.7275 94.0042 94.1300 94.2892 94.5377 94.5662 94.9760 95.1727 95.4093 95.4336 95.5909 95.8501 95.9049 96.1182 96.2003 96.4581 96.6621 96.8035 97.1031 97.2301 97.6117 97.8043 98.0144 98.2127 98.5545 98.6527 98.7559 98.9019 99.1879 99.2548 99.5726 99.7762 100.0019 100.0543 100.4248 100.6905 101.0159 101.3259 101.5298 101.6173 101.7390 101.9345 102.4311 102.5950 102.6325 102.7699 102.8042 103.0273 103.2670 103.4103 103.6661 103.9192 104.2819 104.7204 104.7627 105.0026 105.1178 105.3608 105.5918 105.6650 105.9086 105.9854 106.1379 106.3143 106.5265 106.6986 106.8842 106.9342 107.2818 107.5895 107.8465 108.1442 108.5174 108.7904 108.9256 109.0251 109.1396 109.5664 109.6263 109.8203 110.0980 110.1869 110.4293 110.7702 111.1736 111.3843 111.6154 111.7622 112.3808 112.5410 112.8077 112.9889 113.1355 113.3081 113.3988 114.0108 114.1494 114.3611 114.5634 114.7699 115.0951 115.3352 115.4381 115.5979 115.7363 115.8797 116.0208 116.2430 116.4109 116.6830 116.7788 116.8916 117.2767 117.3907 117.5467 117.7469 118.0818 118.2065 118.3564 118.5629 118.7121 118.7675 119.1211 119.4805 119.6236 119.7289 120.0927 120.2256 120.6317 120.7604 120.9336 121.3122 121.4736 121.6313 121.9561 122.6882 122.7366 123.1161 123.7022 123.7733 123.9886 124.5681 124.8211 125.3241 125.6372 126.0892 126.2559 126.5629 126.8802 127.4946 127.6018 127.9802 128.3177 128.5906 128.9883 129.3190 129.5142 129.8272 129.9148 130.1483 130.3685 130.4480 130.6196 130.9455 131.2055 131.2720 131.3222 131.5959 131.7086 131.8827 131.9575 132.2928 132.8449 133.0538 133.1406 133.6208 133.9186 134.2741 134.2993 134.4368 134.7331 135.1368 135.6446 135.8654 136.6469 136.8823 137.3304 137.5128 137.6930 138.0577 138.2630 138.4231 139.1169 139.6892 140.3574 140.4457 140.5743 140.8427 141.4596 141.5666 142.0038 142.1979 142.3464 142.4375 143.0759 143.5462 143.6102 144.4360 144.5373 144.7446 144.9990 145.1916 145.3191 145.5967 145.9773 146.2568 146.4304 146.7653 147.0617 147.2744 147.4754 147.6396 147.8430 148.0493 148.3485 148.6595 149.0026 149.3062 149.4835 149.6858 150.5692 150.9728 151.4274 151.5841 151.8372 152.1447 152.7467 153.2462 153.5176 153.9409 154.0919 154.5067 154.6566 155.3240 155.7666 156.1234 156.3115 156.3639 156.6199 156.8832 156.9701 157.4821 157.9228 158.1069 158.3388 158.4117 158.8111 159.0439 159.4598 159.6246 160.5146 160.9159 161.3208 162.8826 164.5715 166.1217 167.9661 169.1911 170.1922 170.5898 171.7891 172.7657 172.9995 175.3974 176.4985 177.4512 178.3660 181.7632 182.5359 185.3992 187.8103 188.3790 188.6988 190.4218 190.5319 195.2039 196.1660 196.2517 198.1830 202.5960 205.4097 221.3471 222.6542 223.2059 227.0543 229.3644 294.6499 297.2223 312.2856 614.3917 624.5630 625.5771 630.9694 633.8919 634.3455 635.8924 636.1669 639.3044 646.3422 647.3849 647.5060 651.4237 653.3836 712.3226 879.0370 893.9454 904.0060 1199.4108 1216.1961 1.0000000 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 O O N N 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 -0.084919 -0.313514 -0.378980 0.074087 -0.028005 -0.349692 0.218551 0.220631 0.141749 -0.328989 -0.320002 -0.316463 0.217989 0.193053 -0.164993 -0.186621 0.200059 -0.148524 -0.117002 0.085467 0.160378 0.109413 0.114581 0.096638 0.109055 0.116722 0.107659 0.109479 0.099963 0.105497 0.196251 0.159087 0.150077 0.206432 0.146858 0.146542 0.251486 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 O O N N 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 17.0849 8.3135 8.3790 6.9259 7.0280 7.3497 5.7814 5.7794 5.8583 6.3290 6.3200 6.3165 5.7820 5.8069 6.1650 6.1866 5.7999 6.1485 6.1170 5.9145 0.8396 0.8906 0.8854 0.9034 0.8909 0.8833 0.8923 0.8905 0.9000 0.8945 0.8037 0.8409 0.8499 0.7936 0.8531 0.8535 0.7485 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 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 -0.0849 -0.3135 -0.3790 0.0741 -0.0280 -0.3497 0.2186 0.2206 0.1417 -0.3290 -0.3200 -0.3165 0.2180 0.1931 -0.1650 -0.1866 0.2001 -0.1485 -0.1170 0.0855 0.1604 0.1094 0.1146 0.0966 0.1091 0.1167 0.1077 0.1095 0.1000 0.1055 0.1963 0.1591 0.1501 0.2064 0.1469 0.1465 0.2515 1.2173 2.0266 2.0973 3.3526 3.5261 3.0476 3.7194 4.0105 3.8785 3.9484 3.9388 3.9281 3.7714 3.9786 3.9540 3.9996 3.9459 4.0078 3.9737 3.8544 0.9714 1.0049 1.0064 1.0025 1.0009 1.0056 1.0022 1.0040 1.0105 1.0041 0.9810 0.9928 1.0060 0.9717 1.0049 1.0020 0.9797 1.2173 2.0266 2.0973 3.3526 3.5261 3.0476 3.7194 4.0105 3.8785 3.9484 3.9388 3.9281 3.7714 3.9786 3.9540 3.9996 3.9459 4.0078 3.9737 3.8544 0.9714 1.0049 1.0064 1.0025 1.0009 1.0056 1.0022 1.0040 1.0105 1.0041 0.9810 0.9928 1.0060 0.9717 1.0049 1.0020 0.9797 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0142 0.9806 0.9002 2.0100 1.0000 0.8654 1.3594 1.4198 0.9210 1.5021 1.4496 0.9714 0.9156 0.9024 0.9357 0.9101 0.9834 0.9897 0.9947 0.9751 0.9853 0.9869 0.9736 0.9888 0.9825 0.9941 1.3546 1.4072 0.9431 1.4428 0.9687 1.4339 0.9782 0.9369 1.3796 0.9723 1.3791 0.9779 0 19 1 8 1 12 2 7 3 4 3 8 3 13 4 16 4 36 5 13 5 16 6 7 6 9 6 10 6 11 7 8 8 20 9 21 9 22 9 23 10 24 10 25 10 26 11 27 11 28 11 29 12 14 12 15 13 30 14 17 14 31 15 18 15 32 16 33 17 19 17 34 18 19 18 35 -0.019512742 -1318.565852024164 -28.90978 26.19819 -2.71159 -19.15500 20.15688 1.00188 2.56277 -2.23863 0.32415 2.90887 7.39376