Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 290.0705999999998 AuxInfo=1/0/N:7,8,9,12,13,18,16,17,14,15,11,6,10,4,5,1,3,2/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:40nBrO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s4;s2s3s6;s5;s5;s5;s11;s11;s14;s15;s16s17;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:2.598,1.916,.7258;-.2732,1.3091,-.8062;-.4158,-.0594,.9858;2.3522,-.2011,-1.3099;-1.8565,.0556,1.223;1.7508,.2772,.0228;1.509,-1.4051,-1.7554;3.7811,-.6859,-1.0579;2.3728,.8435,-2.4228;.2541,.5684,.0132;-2.626,-.3953,-.0152;-2.2068,1.4735,1.6726;-2.1808,-.9075,2.3681;-2.2667,-1.5843,-.6516;-3.7257,.3035,-.501;-2.9838,-2.0586,-1.7389;-4.4501,-.1719,-1.5889;-4.084,-1.3542,-2.2124;1.9701,-.4875,.771;.0994,-.6615,1.61;1.9667,-1.8664,-2.6323;.4927,-1.1225,-2.0335;1.4506,-2.1698,-.9774;4.4472,.1228,-.7536;3.8104,-1.4554,-.2834;4.192,-1.1195,-1.9709;2.9797,1.7102,-2.1591;2.8166,.3987,-3.3154;1.3795,1.195,-2.6915;-2.0668,2.2154,.8889;-3.2436,1.5272,2.004;-1.581,1.7513,2.5204;-1.651,-.6184,3.2777;-1.9041,-1.9333,2.1217;-3.2486,-.8884,2.5804;-1.4147,-2.1518,-.2974;-4.0358,1.2304,-.0382;-2.6841,-2.9831,-2.2155;-5.3029,.3898,-1.9478;-4.6473,-1.7248,-3.0589; 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 1133 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 883 ENuc 1807.4535087956 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 6.925e-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 0.170 sec Total time needed 0.494 sec 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 290.0705999999998 AuxInfo=1/0/N:7,8,9,12,13,18,16,17,14,15,11,6,10,4,5,1,3,2/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:40nBrO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s4;s2s3s6;s5;s5;s5;s11;s11;s14;s15;s16s17;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:2.598,1.916,.7258;-.2732,1.3091,-.8062;-.4158,-.0594,.9858;2.3522,-.2011,-1.3099;-1.8565,.0556,1.223;1.7508,.2772,.0228;1.509,-1.4051,-1.7554;3.7811,-.6859,-1.0579;2.3728,.8435,-2.4228;.2541,.5684,.0132;-2.626,-.3953,-.0152;-2.2068,1.4735,1.6726;-2.1808,-.9075,2.3681;-2.2667,-1.5843,-.6516;-3.7257,.3035,-.501;-2.9838,-2.0586,-1.7389;-4.4501,-.1719,-1.5889;-4.084,-1.3542,-2.2124;1.9701,-.4875,.771;.0994,-.6615,1.61;1.9667,-1.8664,-2.6323;.4927,-1.1225,-2.0335;1.4506,-2.1698,-.9774;4.4472,.1228,-.7536;3.8104,-1.4554,-.2834;4.192,-1.1195,-1.9709;2.9797,1.7102,-2.1591;2.8166,.3987,-3.3154;1.3795,1.195,-2.6915;-2.0668,2.2154,.8889;-3.2436,1.5272,2.004;-1.581,1.7513,2.5204;-1.651,-.6184,3.2777;-1.9041,-1.9333,2.1217;-3.2486,-.8884,2.5804;-1.4147,-2.1518,-.2974;-4.0358,1.2304,-.0382;-2.6841,-2.9831,-2.2155;-5.3029,.3898,-1.9478;-4.6473,-1.7248,-3.0589; 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 "WATER" 290.0705999999998 AuxInfo=1/0/N:7,8,9,12,13,18,16,17,14,15,11,6,10,4,5,1,3,2/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,18.1/rA:40nBrO1NCCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s4;s4;s4;s2s3s6;s5;s5;s5;s11;s11;s14;s15;s16s17;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:2.598,1.916,.7258;-.2732,1.3091,-.8062;-.4158,-.0594,.9858;2.3522,-.2011,-1.3099;-1.8565,.0556,1.223;1.7508,.2772,.0228;1.509,-1.4051,-1.7554;3.7811,-.6859,-1.0579;2.3728,.8435,-2.4228;.2541,.5684,.0132;-2.626,-.3953,-.0152;-2.2068,1.4735,1.6726;-2.1808,-.9075,2.3681;-2.2667,-1.5843,-.6516;-3.7257,.3035,-.501;-2.9838,-2.0586,-1.7389;-4.4501,-.1719,-1.5889;-4.084,-1.3542,-2.2124;1.9701,-.4875,.771;.0994,-.6615,1.61;1.9667,-1.8664,-2.6323;.4927,-1.1225,-2.0335;1.4506,-2.1698,-.9774;4.4472,.1228,-.7536;3.8104,-1.4554,-.2834;4.192,-1.1195,-1.9709;2.9797,1.7102,-2.1591;2.8166,.3987,-3.3154;1.3795,1.195,-2.6915;-2.0668,2.2154,.8889;-3.2436,1.5272,2.004;-1.581,1.7513,2.5204;-1.651,-.6184,3.2777;-1.9041,-1.9333,2.1217;-3.2486,-.8884,2.5804;-1.4147,-2.1518,-.2974;-4.0358,1.2304,-.0382;-2.6841,-2.9831,-2.2155;-5.3029,.3898,-1.9478;-4.6473,-1.7248,-3.0589; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2218 GEPOL Volume 2334.2345 GEPOL Surface-area 1213.0977 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -3289.15035411 1807.45350880 -5096.60386291 -8147.25313285 3050.64926994 -0.03662247 -6571.21693010 3282.06657599 2.00215833 80.999752871926 80.999752871926 161.999505743851 -141.931675820423 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -13140.9308 -1703.4695 -1534.8017 -1534.7282 -1534.7276 -522.6501 -393.2225 -282.7609 -281.3974 -281.2084 -280.2624 -279.9641 -279.6542 -279.6458 -279.6064 -279.6059 -279.5989 -279.2978 -279.1569 -279.1496 -279.0736 -278.9865 -239.4861 -180.3213 -180.0256 -180.0201 -74.5152 -74.4378 -74.4329 -74.1892 -74.1891 -31.8383 -28.7927 -26.6862 -26.2854 -25.0070 -24.3445 -23.4691 -23.1664 -22.0411 -21.9235 -21.6540 -21.4744 -20.0807 -19.4369 -19.2564 -18.2874 -17.7525 -17.0333 -16.6440 -15.9077 -15.5565 -15.2587 -14.9168 -14.8416 -14.7138 -14.7033 -14.3064 -14.0457 -13.9274 -13.4918 -13.4157 -13.0863 -12.8451 -12.7319 -12.6671 -12.6439 -12.3583 -12.2920 -12.1220 -11.8577 -11.6101 -11.5053 -11.4677 -11.2029 -10.4501 -10.1516 -9.8257 -9.7581 -9.3023 -8.9737 1.3763 1.6878 1.7683 2.9300 3.3919 3.7606 4.0175 4.0413 4.3907 4.6717 4.7340 4.7914 4.7975 4.9323 5.1090 5.2694 5.3591 5.4873 5.6550 5.8136 5.9189 6.0251 6.1752 6.2590 6.3689 6.4916 6.5991 6.7524 6.7891 6.8828 6.9776 7.1574 7.2240 7.4844 7.5266 7.6285 7.8279 7.9522 8.1092 8.1754 8.2814 8.4182 8.7203 8.8350 8.9399 8.9732 9.1872 9.3304 9.5745 9.7548 9.8954 9.9663 10.0941 10.3305 10.4879 10.5192 10.6391 11.0194 11.0537 11.1334 11.3544 11.4967 11.5821 11.6743 11.7976 12.0416 12.1206 12.2298 12.5607 12.6603 12.7513 12.9189 13.0890 13.2450 13.2977 13.4036 13.6255 13.6767 13.8013 13.8691 13.9507 13.9835 14.0434 14.1384 14.1801 14.3379 14.4662 14.5531 14.6661 14.8669 14.9398 14.9610 15.0043 15.0721 15.2201 15.2700 15.3682 15.4670 15.6154 15.8547 16.0331 16.0874 16.2088 16.3757 16.5904 16.6770 16.7514 16.8459 17.0915 17.1437 17.4334 17.5630 17.7654 17.9528 18.2191 18.5742 18.7122 18.8215 19.2586 19.4487 19.5754 19.8264 19.9259 20.3093 20.4991 20.7652 20.9152 20.9842 21.1366 21.3598 21.5227 21.6024 21.8085 22.0027 22.1159 22.2147 22.3344 22.7170 22.8665 22.8897 23.3657 23.4991 23.9250 24.1090 24.2506 24.4143 24.4535 24.6097 24.8301 25.0694 25.2911 25.4335 25.5509 25.7006 25.8697 25.9683 26.1667 26.4513 26.6174 26.9428 27.1536 27.4160 27.5762 27.8690 27.9870 28.0645 28.5639 28.6887 28.8681 28.9623 29.1098 29.1722 29.3565 29.4839 29.7193 29.9588 30.0084 30.2062 30.2311 30.3718 30.5873 30.7016 30.8040 30.8675 31.2255 31.4906 31.7801 31.8386 32.0037 32.0934 32.4432 32.5278 32.7299 32.8459 33.1965 33.3472 33.4835 33.6181 33.6924 33.9992 34.2186 34.4148 34.5552 34.8815 34.9955 35.0896 35.2834 35.4876 35.5362 35.7900 35.8348 36.0366 36.1482 36.4763 36.5016 36.7622 36.9958 37.2174 37.4308 37.5202 37.6550 37.8625 38.0701 38.1865 38.3788 38.5736 38.7052 38.8928 38.9800 38.9908 39.1893 39.2418 39.6065 39.7280 39.8466 39.9760 40.0736 40.2743 40.4374 40.7300 40.9763 41.0980 41.2879 41.3995 41.7355 41.7797 41.8631 42.0577 42.3113 42.3838 42.5634 42.7093 42.9632 43.1804 43.4859 43.5918 43.6530 43.6934 43.7851 43.9780 44.1314 44.3348 44.4275 44.4875 44.6801 44.8339 44.9659 45.2581 45.3381 45.4073 45.6344 45.8473 45.9335 46.0913 46.2038 46.2701 46.4249 46.5558 46.8386 47.0176 47.2305 47.3729 47.5128 47.5704 47.6973 47.9482 48.1187 48.2872 48.4394 48.8402 48.8817 49.0168 49.0877 49.2439 49.7034 49.8943 49.9564 50.3194 50.5237 50.7044 51.0588 51.3135 51.6251 51.9176 52.2000 52.5206 52.6722 53.1731 53.2902 53.4313 53.4965 54.0818 54.3245 54.7490 54.9314 55.1256 55.5543 55.8476 55.9590 56.7291 56.9935 57.2645 57.4305 57.9960 58.3169 58.6063 58.7536 59.2170 59.2659 59.3608 59.8742 60.1881 60.5276 60.8407 61.0259 61.4039 61.7134 61.8118 62.2091 62.5755 62.7734 63.1196 63.4632 63.5901 64.0038 64.4868 64.6843 65.2589 65.9751 66.2145 66.7504 67.0964 67.3864 67.4724 67.9272 68.1406 68.2522 68.8164 69.1637 69.7052 70.1130 70.7531 70.8760 71.3071 71.5391 71.8885 72.0924 72.1293 72.6869 73.0386 73.3034 73.7083 73.8331 74.0674 74.2351 74.7363 74.8441 75.2943 75.5616 75.7607 75.9528 76.2403 76.3858 76.6310 76.9238 77.5358 77.6534 77.7515 77.9856 78.0954 78.1593 78.4470 78.8033 78.8730 78.9445 79.2780 79.4349 79.5983 79.7037 79.7836 79.8802 80.1291 80.3740 80.4921 80.7850 80.9826 81.2349 81.3515 81.5265 81.9229 82.0683 82.2166 82.3841 82.6682 82.8782 82.9644 83.4020 83.4479 83.7354 83.8872 84.0530 84.3502 84.6021 84.7767 84.9709 85.0458 85.1103 85.4881 85.5935 85.7445 85.7983 85.8779 86.0315 86.0744 86.1260 86.3977 86.5460 86.6784 86.8204 86.8726 87.0155 87.3677 87.6024 87.8209 87.9438 88.3434 88.4421 88.9586 89.1049 89.1119 89.4474 89.5080 89.6729 89.9089 90.1192 90.2468 90.4163 90.6342 90.8773 90.9991 91.1676 91.4929 91.6323 91.8367 92.0426 92.1423 92.4611 92.4639 92.6249 92.8202 93.0364 93.1832 93.4180 93.5401 93.6420 93.6876 93.8671 94.0937 94.3398 94.5083 94.6019 94.6897 94.8225 94.9513 95.1766 95.2041 95.4115 95.6259 95.7326 95.8406 95.9651 96.0844 96.2140 96.4142 96.5232 96.9313 96.9968 97.2270 97.6726 97.7756 97.8346 98.0134 98.4403 98.5849 98.6385 99.1145 99.1410 99.3107 99.3569 99.5737 99.7858 100.1317 100.2748 100.4118 100.7125 100.8816 100.9323 101.1089 101.4907 101.7176 102.0113 102.1610 102.3424 102.7467 102.8677 103.0569 103.2244 103.4253 103.5776 103.6317 103.8409 104.1177 104.5013 104.5439 104.8906 105.0179 105.1007 105.2648 105.3521 105.4544 105.6056 105.8062 105.9532 106.1976 106.2932 106.5005 106.8457 106.9772 107.2447 107.3205 107.5684 107.6744 107.8571 108.1623 108.6112 108.6674 108.9895 109.2773 109.6033 109.9380 110.0452 110.2019 110.2133 110.6391 110.8713 111.3484 111.4734 111.8207 112.0369 112.3119 112.5084 112.6164 112.8414 113.0194 113.1411 113.3985 113.5518 113.7741 114.0433 114.3296 114.3781 114.6719 114.8583 115.1200 115.1704 115.3123 115.4742 115.6012 115.9657 116.0833 116.2705 116.3364 116.4066 116.4770 116.6762 116.8545 117.0102 117.1136 117.2565 117.3173 117.4864 117.6096 117.6794 117.8761 118.0035 118.2638 118.3343 118.5161 118.8006 119.0107 119.1052 119.1643 119.4549 119.5657 119.6832 119.8804 120.0387 120.1983 120.2284 120.4388 120.5799 120.7992 120.9186 121.1425 121.6770 121.8091 121.9117 122.1920 122.3193 122.5648 122.7325 123.2200 123.6483 123.7167 124.3234 124.6242 124.7391 125.0848 125.3630 125.9936 126.1649 126.7447 126.8975 127.2473 127.3571 127.7356 128.0780 128.2768 128.5081 129.0396 129.0849 129.3798 129.6071 129.6696 129.8249 130.0468 130.1835 130.4421 130.5747 130.8021 131.0117 131.3770 131.6243 131.8529 132.1956 132.3389 132.4313 132.4721 132.8648 132.9457 133.2071 133.2582 133.3092 133.5413 133.8233 133.9900 134.3041 134.5158 134.6188 134.9784 135.1240 135.2938 135.3750 136.0577 136.1469 136.3968 136.6522 136.8004 137.5659 137.9364 138.2884 138.9417 139.0955 139.5252 139.5889 140.2745 140.7803 141.5103 142.1502 142.4972 142.7428 142.9865 143.0608 143.2836 143.8011 144.2315 144.4992 144.8833 145.1175 145.5451 145.6691 145.7248 146.0762 146.2164 146.3910 146.7604 147.0547 147.1700 147.4744 147.9303 148.3003 148.5845 148.8533 148.9410 149.1460 149.2512 149.4675 149.5876 150.0754 150.1648 150.4786 150.9634 151.0645 151.2536 151.4799 151.7286 151.8983 152.5167 152.8516 152.8819 153.3953 153.9023 154.0654 154.3221 154.5646 154.8207 155.1132 155.5137 156.0247 156.2791 157.2263 157.5400 158.3592 158.4625 158.7859 159.0135 159.1689 159.2737 159.3240 159.4695 159.8173 159.9981 160.4811 160.7147 161.2274 161.2373 162.7365 163.3194 166.5590 167.0260 168.2552 168.4986 171.0723 172.2754 173.2939 178.4884 179.8840 181.3272 184.9129 184.9990 189.7855 190.2372 196.6004 199.9302 212.8164 621.4249 625.7910 627.3203 630.0323 634.1033 635.3816 636.6763 638.3641 643.5164 646.9957 647.5621 648.8213 651.2288 651.7954 659.1125 905.7559 1203.8688 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.140666 -0.543625 -0.148736 0.203880 0.410099 -0.017607 -0.367715 -0.328118 -0.319255 0.260636 -0.017962 -0.349790 -0.313565 -0.292729 -0.182639 -0.166016 -0.155482 -0.171239 0.135465 0.164339 0.108780 0.098992 0.114692 0.094511 0.101300 0.101205 0.091178 0.101826 0.097061 0.109424 0.105234 0.105191 0.115235 0.114594 0.105323 0.150003 0.146540 0.159235 0.159053 0.161348 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 35.1407 8.5436 7.1487 5.7961 5.5899 6.0176 6.3677 6.3281 6.3193 5.7394 6.0180 6.3498 6.3136 6.2927 6.1826 6.1660 6.1555 6.1712 0.8645 0.8357 0.8912 0.9010 0.8853 0.9055 0.8987 0.8988 0.9088 0.8982 0.9029 0.8906 0.8948 0.8948 0.8848 0.8854 0.8947 0.8500 0.8535 0.8408 0.8409 0.8387 35.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1407 -0.5436 -0.1487 0.2039 0.4101 -0.0176 -0.3677 -0.3281 -0.3193 0.2606 -0.0180 -0.3498 -0.3136 -0.2927 -0.1826 -0.1660 -0.1555 -0.1712 0.1355 0.1643 0.1088 0.0990 0.1147 0.0945 0.1013 0.1012 0.0912 0.1018 0.0971 0.1094 0.1052 0.1052 0.1152 0.1146 0.1053 0.1500 0.1465 0.1592 0.1591 0.1613 1.1376 1.9570 3.2378 3.7733 3.6491 3.9187 3.9403 3.9181 3.9261 4.2191 3.5262 3.9262 3.9107 4.0028 3.9274 3.9211 3.9143 3.8985 1.0168 1.0114 1.0068 1.0077 1.0023 1.0123 1.0047 1.0059 1.0116 1.0036 1.0227 1.0137 1.0011 1.0117 1.0017 0.9991 1.0049 1.0052 1.0031 0.9912 0.9921 0.9888 1.1376 1.9570 3.2378 3.7733 3.6491 3.9187 3.9403 3.9181 3.9261 4.2191 3.5262 3.9262 3.9107 4.0028 3.9274 3.9211 3.9143 3.8985 1.0168 1.0114 1.0068 1.0077 1.0023 1.0123 1.0047 1.0059 1.0116 1.0036 1.0227 1.0137 1.0011 1.0117 1.0017 0.9991 1.0049 1.0052 1.0031 0.9912 0.9921 0.9888 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9808 1.8227 0.8801 1.3159 0.9588 0.9357 0.9064 0.9415 0.9463 0.8985 0.9121 0.9278 0.9211 1.0192 0.9913 0.9808 0.9926 0.9838 0.9906 0.9957 0.9876 0.9915 0.9848 1.3046 1.3485 0.9943 0.9912 0.9974 0.9865 0.9739 0.9927 1.4844 0.9964 1.4404 0.9701 1.3983 0.9854 1.4204 0.9849 0.9819 0 5 1 9 2 4 2 9 2 19 3 5 3 6 3 7 3 8 4 10 4 11 4 12 5 9 5 18 6 20 6 21 6 22 7 23 7 24 7 25 8 26 8 27 8 28 10 13 10 14 11 29 11 30 11 31 12 32 12 33 12 34 13 15 13 35 14 16 14 36 15 17 15 37 16 17 16 38 17 39 -0.022190077 -3289.172544187608 -30.60178 30.55944 -0.04234 -29.57692 27.29838 -2.27854 -13.16428 14.53726 1.37299 2.66057 6.76263