Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 40 41 42 43 44 N N N 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 H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-.4498,2.905,.4862;-.3216,2.3015,-1.8158;1.5655,2.7961,-.6051;-1.4547,-2.2892,-.954;-.2505,-2.5072,-.0461;-2.7717,-2.061,-.2146;1.0207,-2.8226,-.8249;-2.7773,-.8868,.7628;2.2386,-3.1072,.0513;-2.3398,.4312,.1381;2.6838,-1.9562,.9507;-2.4755,1.6203,1.0789;3.106,-.6988,.1991;-1.8888,2.9185,.5265;3.6453,.3809,1.1256;.19,2.6765,-.5949;-1.5717,-3.1601,-1.6073;-1.2507,-1.4459,-1.6223;-.4622,-3.3259,.652;-.0925,-1.6177,.5714;-3.0395,-2.9739,.3275;-3.5645,-1.9102,-.9547;1.2381,-1.999,-1.5131;.8402,-3.696,-1.4601;-3.7863,-.7813,1.1751;-2.1313,-1.1085,1.6186;2.0275,-3.9819,.6753;3.077,-3.3957,-.5915;-1.3008,.3435,-.1871;-2.9267,.6209,-.7687;3.5267,-2.3005,1.5592;1.8914,-1.704,1.663;-1.9845,1.3963,2.0319;-3.5333,1.7838,1.3092;2.2605,-.2975,-.3674;3.8686,-.9602,-.5416;-2.3717,3.1428,-.4381;-2.1955,3.7328,1.1908;4.5039,.02,1.696;3.9727,1.263,.5727;2.8891,.7038,1.8443;.2003,2.5995,-2.6254;-1.3155,2.4006,-1.9413;2.0614,2.1422,-1.1926;1.9657,2.856,.3182; 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 1103 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 902 ENuc 1193.2334026351 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 4.447e-05 Time for diagonalization 0.336 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.368 sec Total time needed 0.709 sec 7 7 7 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 1 1 1 1 1 1 1 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-.4498,2.905,.4862;-.3216,2.3015,-1.8158;1.5655,2.7961,-.6051;-1.4547,-2.2892,-.954;-.2505,-2.5072,-.0461;-2.7717,-2.061,-.2146;1.0207,-2.8226,-.8249;-2.7773,-.8868,.7628;2.2386,-3.1072,.0513;-2.3398,.4312,.1381;2.6838,-1.9562,.9507;-2.4755,1.6203,1.0789;3.106,-.6988,.1991;-1.8888,2.9185,.5265;3.6453,.3809,1.1256;.19,2.6765,-.5949;-1.5717,-3.1601,-1.6073;-1.2507,-1.4459,-1.6223;-.4622,-3.3259,.652;-.0925,-1.6177,.5714;-3.0395,-2.9739,.3275;-3.5645,-1.9102,-.9547;1.2381,-1.999,-1.5131;.8402,-3.696,-1.4601;-3.7863,-.7813,1.1751;-2.1313,-1.1085,1.6186;2.0275,-3.9819,.6753;3.077,-3.3957,-.5915;-1.3008,.3435,-.1871;-2.9267,.6209,-.7687;3.5267,-2.3005,1.5592;1.8914,-1.704,1.663;-1.9845,1.3963,2.0319;-3.5333,1.7838,1.3092;2.2605,-.2975,-.3673;3.8686,-.9602,-.5416;-2.3717,3.1428,-.4381;-2.1955,3.7328,1.1908;4.5039,.02,1.696;3.9727,1.263,.5727;2.8891,.7038,1.8443;.2003,2.5995,-2.6254;-1.3155,2.4006,-1.9413;2.0614,2.1422,-1.1926;1.9657,2.856,.3182; 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" 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45nN2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:-.4498,2.905,.4862;-.3216,2.3015,-1.8158;1.5655,2.7961,-.6051;-1.4547,-2.2892,-.954;-.2505,-2.5072,-.0461;-2.7717,-2.061,-.2146;1.0207,-2.8226,-.8249;-2.7773,-.8868,.7628;2.2386,-3.1072,.0513;-2.3398,.4312,.1381;2.6838,-1.9562,.9507;-2.4755,1.6203,1.0789;3.106,-.6988,.1991;-1.8888,2.9185,.5265;3.6453,.3809,1.1256;.19,2.6765,-.5949;-1.5717,-3.1601,-1.6073;-1.2507,-1.4459,-1.6223;-.4622,-3.3259,.652;-.0925,-1.6177,.5714;-3.0395,-2.9739,.3275;-3.5645,-1.9102,-.9547;1.2381,-1.999,-1.5131;.8402,-3.696,-1.4601;-3.7863,-.7813,1.1751;-2.1313,-1.1085,1.6186;2.0275,-3.9819,.6753;3.077,-3.3957,-.5915;-1.3008,.3435,-.1871;-2.9267,.6209,-.7687;3.5267,-2.3005,1.5592;1.8914,-1.704,1.663;-1.9845,1.3963,2.0319;-3.5333,1.7838,1.3092;2.2605,-.2975,-.3674;3.8686,-.9602,-.5416;-2.3717,3.1428,-.4381;-2.1955,3.7328,1.1908;4.5039,.02,1.696;3.9727,1.263,.5727;2.8891,.7038,1.8443;.2003,2.5995,-2.6254;-1.3155,2.4006,-1.9413;2.0614,2.1422,-1.1926;1.9657,2.856,.3182; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 2684 GEPOL Volume 1902.1975 GEPOL Surface-area 1157.5284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -677.22805722 1193.23340264 -1870.46145986 -3284.44215067 1413.98069081 -0.02195666 -1351.01332177 673.78526454 2.00510963 63.999995680878 63.999995680878 127.999991361756 -69.482640493077 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -392.4654 -392.2610 -391.0863 -282.1136 -279.8200 -279.1521 -279.0950 -279.0880 -279.0712 -279.0699 -279.0624 -279.0581 -279.0568 -279.0312 -279.0163 -278.9843 -29.7222 -26.6684 -26.5908 -25.2625 -24.8401 -24.1506 -23.4436 -22.5639 -21.6214 -20.7182 -19.8349 -19.2091 -18.9740 -18.3784 -17.8455 -17.7018 -17.0531 -16.9500 -15.7165 -15.4719 -15.1918 -14.9897 -14.7595 -14.5211 -14.4009 -14.1867 -13.9497 -13.8077 -13.4826 -13.2618 -13.0809 -12.5942 -12.3958 -12.2515 -11.9703 -11.8369 -11.5235 -11.3806 -11.1932 -10.9897 -10.9511 -10.6989 -10.6393 -10.5777 -10.4131 -9.9274 -9.2502 -8.4867 2.7386 3.3194 3.5297 3.5783 3.6968 3.9260 4.0161 4.2491 4.3376 4.5236 4.8678 4.8931 5.0048 5.1470 5.3606 5.4513 5.5129 5.7359 5.7846 5.9386 5.9899 6.0267 6.1044 6.3215 6.3738 6.5150 6.6853 6.8077 7.0257 7.1987 7.3036 7.5012 7.5502 7.6068 7.6904 7.8046 7.9204 8.1214 8.2677 8.5359 8.6115 8.8287 9.0435 9.0665 9.2468 9.3795 9.4854 9.6276 9.7541 9.9798 10.0615 10.4054 10.4513 10.6341 10.6560 10.7146 10.9145 10.9508 11.2040 11.4141 11.5621 11.7574 11.9978 12.2646 12.4778 12.6785 12.7646 12.9170 13.0570 13.1566 13.3198 13.4346 13.5364 13.6424 13.7608 13.8998 14.1067 14.2027 14.3116 14.3975 14.4769 14.5738 14.6091 14.6689 14.7399 14.7540 15.0396 15.1176 15.1655 15.2466 15.2730 15.3312 15.4179 15.4564 15.4914 15.6510 15.8035 15.8099 15.9808 16.0540 16.1497 16.2417 16.3464 16.4517 16.5901 16.7178 16.8744 16.9600 17.0413 17.1266 17.2803 17.4957 17.7406 17.8345 18.0088 18.2935 18.4337 18.4731 18.6624 18.8443 19.0230 19.0923 19.5657 19.7443 19.9986 20.3790 20.4448 20.8386 21.1059 21.3066 21.4895 21.6596 21.8484 22.1851 22.2745 22.3761 22.6079 22.7523 22.8305 23.2883 23.3692 23.4796 23.5934 23.8508 24.1839 24.2934 24.3396 24.7403 24.8031 24.9649 25.2962 25.6063 25.7431 25.8128 25.8569 26.1642 26.3476 26.5293 26.9162 27.0824 27.1462 27.5091 27.6820 27.8871 28.0543 28.2881 28.3070 28.7145 28.8668 29.2364 29.2823 29.6018 29.6386 29.7643 30.0292 30.5165 30.5757 30.8095 30.8701 31.0015 31.0856 31.1725 31.3617 31.4774 31.6911 31.7226 31.9507 32.1141 32.4313 32.4478 32.5361 32.7732 32.9483 33.0024 33.2683 33.3998 33.5453 33.6911 33.8210 34.0294 34.0607 34.3101 34.3762 34.5849 34.7389 34.9202 35.1941 35.3127 35.3605 35.4820 35.7038 35.9426 36.0460 36.1114 36.4012 36.5169 36.7895 36.8618 37.0820 37.1234 37.3403 37.3949 37.5656 37.6511 37.7487 37.9020 38.0454 38.1517 38.3163 38.5234 38.6671 38.8314 38.9150 39.1571 39.3510 39.8106 39.8673 40.3588 40.4406 40.7864 40.9116 41.0218 41.1868 41.5033 41.6403 41.7235 41.7684 41.9751 42.0954 42.2397 42.2989 42.5644 42.7198 42.7555 42.9412 43.0021 43.1054 43.3356 43.4353 43.5238 43.7835 43.8481 44.0740 44.2132 44.4383 44.4691 44.5818 44.7949 44.9566 45.2011 45.2304 45.2849 45.3876 45.5935 45.6916 45.8603 45.9120 46.1608 46.4402 46.4943 46.6761 47.1184 47.1775 47.3970 47.5247 47.6739 47.7870 47.9467 48.1132 48.4603 48.6487 49.0503 49.1171 49.4221 49.4404 49.6141 50.0034 50.2577 50.4820 50.5535 50.7599 51.2327 51.4289 51.5997 51.9823 52.1088 52.4754 52.7364 52.8855 53.0901 53.2651 53.4437 53.9667 54.3783 54.7791 55.4903 55.7003 56.6674 57.7070 58.3400 58.6123 58.9627 59.6535 59.7988 59.9388 60.0927 60.2570 60.5819 60.7471 61.1013 61.4221 61.6898 61.7890 62.2566 62.4700 62.6048 63.2818 63.5994 63.8078 63.9438 64.4876 64.6152 65.1663 65.6621 66.0876 66.5301 66.9225 67.0354 67.4569 67.9874 68.7788 69.0511 69.8722 69.9806 70.0807 70.3667 70.5171 70.9218 71.2711 71.5803 72.0629 72.1339 72.4080 72.5471 72.6291 73.0971 73.1542 73.3718 73.4890 73.6159 73.8040 74.1752 74.2611 74.4971 74.7062 75.1138 75.4894 75.6324 75.8086 76.2273 76.4818 76.6397 76.8513 77.2121 77.3355 77.5900 77.7974 78.2231 78.3964 78.9004 79.1781 79.2971 79.3816 79.5617 79.6549 80.1026 80.2833 80.3680 80.4663 80.9339 81.1841 81.3985 81.4532 81.5953 81.6987 81.8082 81.9440 82.2786 82.4030 82.6154 82.7221 82.7734 83.1338 83.3353 83.4980 83.7282 83.9423 84.3324 84.4054 84.6535 84.8226 84.8378 85.2366 85.2772 85.4464 85.6153 85.7705 85.8601 85.9737 86.1230 86.2242 86.3316 86.3815 86.8526 87.0304 87.1160 87.3516 87.4708 87.5192 87.5445 87.7941 88.0615 88.2272 88.4377 88.5006 88.6662 88.7987 88.8906 89.0845 89.2131 89.5252 89.5933 89.7171 89.8172 89.9498 90.0428 90.1956 90.3896 90.5533 90.7219 90.8002 90.9450 91.0602 91.3131 91.4345 91.6066 91.7743 91.8662 92.0157 92.1398 92.1736 92.2700 92.4123 92.4406 92.6292 92.8312 92.9312 93.0989 93.2196 93.2901 93.5505 93.7851 93.8694 94.1877 94.3769 94.4929 94.6379 95.0006 95.0781 95.2254 95.4145 95.6762 95.7468 96.1997 96.7495 96.8295 96.9245 97.0199 97.5662 97.7773 98.0788 98.1111 98.6794 98.8199 99.1209 99.2391 99.7198 99.8653 99.9515 100.2491 100.4134 100.4906 100.7571 100.9529 101.1059 101.2210 101.4013 101.7280 101.8950 102.1848 102.3045 102.4000 102.5439 102.5980 102.9819 103.0718 103.1526 103.4183 103.6464 103.7386 104.0121 104.0505 104.3112 104.6029 104.8056 104.9382 105.2280 105.2571 105.4704 105.6246 105.6961 106.2453 106.3326 106.5186 106.8555 107.1022 107.2506 107.4336 107.6624 107.6974 107.7358 108.0821 108.1877 108.3259 108.4892 108.5819 108.6741 108.7773 109.0407 109.2521 109.5121 109.6547 109.9256 109.9777 110.0579 110.2806 110.3589 110.4462 110.6368 110.7996 110.9349 111.0902 111.2992 111.3941 111.5090 111.6764 111.8142 112.0007 112.2233 112.2620 112.3561 112.6184 112.7522 112.8808 113.0157 113.0558 113.3328 113.4471 113.6419 113.8553 113.8761 113.9807 114.1467 114.2645 114.3323 114.4549 114.6388 114.8442 115.0816 115.3000 115.4626 115.6813 115.7658 115.9177 115.9865 116.2224 116.3952 116.7322 116.8014 116.9026 117.1628 117.2698 117.4328 117.6588 117.9409 118.0110 118.1436 118.4359 118.5842 118.6449 118.8748 119.1216 119.1745 119.3976 119.6671 119.7186 119.9259 120.0232 120.2957 120.4652 120.6163 120.7484 120.8751 121.0069 121.2561 121.2984 121.3884 121.6598 121.8176 122.0562 122.0787 122.1483 122.5664 122.7967 122.9064 123.0647 123.2923 123.5269 123.5566 123.6609 124.1255 124.3565 124.7615 124.9223 125.2808 125.5636 125.9258 126.1233 126.4138 126.8061 126.9462 127.1730 127.2788 127.4832 127.8721 128.1477 128.4100 128.6135 128.9860 129.3492 129.4940 129.6058 129.8039 130.1169 130.2537 130.4895 130.5567 130.9250 131.0493 131.2385 131.3547 131.5232 131.7803 131.9981 132.4214 132.4620 132.6517 132.9821 133.3425 133.4697 133.6050 133.8992 134.0875 134.2744 134.7277 135.1488 135.1961 135.2940 135.5544 135.7371 136.1786 136.2545 136.4990 136.6781 136.9185 136.9297 137.2434 137.6039 137.6981 137.9238 137.9544 138.1450 138.3476 138.6792 138.7297 138.8861 139.4229 139.4808 139.8309 140.1461 140.2663 140.4946 140.6812 140.8598 141.1537 141.4367 141.9203 142.1240 142.1546 142.4067 142.9083 143.3912 143.8739 144.0617 144.3962 144.7057 144.8146 145.1518 145.3427 145.7114 146.0164 146.7461 146.8914 147.4468 147.7461 148.0328 148.6705 148.9621 149.1467 149.2009 149.4019 149.4297 149.5327 149.9174 150.2980 150.3362 151.2081 151.5496 151.9329 152.0519 152.3105 152.3705 152.4619 152.7789 152.9115 153.1140 153.3157 153.4056 153.6828 153.7507 153.8249 154.0324 154.2903 154.4444 154.6803 154.8703 155.0725 155.1375 155.2427 155.3709 155.4204 155.6241 155.7434 156.2464 156.3356 156.5559 156.7332 156.9712 157.2241 157.6306 157.7567 157.8951 158.0677 158.3299 158.7142 158.9635 159.2794 159.5313 159.7654 159.9822 160.1423 160.4456 160.7994 161.1539 161.3644 161.8023 162.1736 162.3709 162.4867 162.5833 162.9899 163.7331 166.4111 167.7294 169.6243 171.1121 173.3051 178.8525 181.4840 182.4976 184.3774 186.7212 635.5824 636.2136 637.8859 638.6652 639.4728 641.1459 641.7339 641.9898 642.7096 643.0184 643.9046 645.1104 646.5382 890.0205 891.4057 901.2944 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 40 41 42 43 44 N N N 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 H H H H H H H -0.452505 -0.324165 -0.309942 -0.113045 -0.137061 -0.173197 -0.137938 -0.126245 -0.150022 -0.134456 -0.139557 -0.101289 -0.057177 -0.026463 -0.316270 0.286655 0.076886 0.057936 0.071220 0.060672 0.072891 0.073846 0.066663 0.075590 0.074323 0.066958 0.072096 0.074289 0.040510 0.072794 0.076544 0.067752 0.054034 0.065975 0.027012 0.062973 0.056157 0.086984 0.089965 0.090156 0.085066 0.168245 0.183152 0.173348 0.168642 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 N N N 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 H H H H H H H 7.4525 7.3242 7.3099 6.1130 6.1371 6.1732 6.1379 6.1262 6.1500 6.1345 6.1396 6.1013 6.0572 6.0265 6.3163 5.7133 0.9231 0.9421 0.9288 0.9393 0.9271 0.9262 0.9333 0.9244 0.9257 0.9330 0.9279 0.9257 0.9595 0.9272 0.9235 0.9322 0.9460 0.9340 0.9730 0.9370 0.9438 0.9130 0.9100 0.9098 0.9149 0.8318 0.8168 0.8267 0.8314 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4525 -0.3242 -0.3099 -0.1130 -0.1371 -0.1732 -0.1379 -0.1262 -0.1500 -0.1345 -0.1396 -0.1013 -0.0572 -0.0265 -0.3163 0.2867 0.0769 0.0579 0.0712 0.0607 0.0729 0.0738 0.0667 0.0756 0.0743 0.0670 0.0721 0.0743 0.0405 0.0728 0.0765 0.0678 0.0540 0.0660 0.0270 0.0630 0.0562 0.0870 0.0900 0.0902 0.0851 0.1682 0.1832 0.1733 0.1686 2.9346 3.1067 3.1159 3.8462 3.8460 3.9177 3.8672 3.8724 3.9147 3.8683 3.8664 3.8348 3.8149 3.9413 3.9534 4.3261 1.0110 1.0099 1.0115 0.9973 1.0093 1.0077 1.0024 1.0132 1.0112 1.0032 1.0095 1.0087 1.0037 1.0113 1.0097 1.0011 1.0250 1.0174 1.0256 1.0086 1.0095 1.0047 1.0063 0.9994 0.9992 1.0154 1.0105 1.0132 1.0300 2.9346 3.1067 3.1159 3.8462 3.8460 3.9177 3.8672 3.8724 3.9147 3.8683 3.8664 3.8348 3.8149 3.9413 3.9534 4.3261 1.0110 1.0099 1.0115 0.9973 1.0093 1.0077 1.0024 1.0132 1.0112 1.0032 1.0095 1.0087 1.0037 1.0113 1.0097 1.0011 1.0250 1.0174 1.0256 1.0086 1.0095 1.0047 1.0063 0.9994 0.9992 1.0154 1.0105 1.0132 1.0300 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9540 1.9136 1.1311 0.9631 0.9668 1.1723 0.9741 0.9670 0.9166 0.9275 1.0080 1.0108 0.9178 1.0015 1.0097 0.9281 1.0158 1.0160 0.9304 1.0131 1.0075 0.9282 1.0095 1.0115 0.9331 1.0143 1.0166 0.9264 1.0073 0.9965 0.9305 1.0034 1.0039 0.9339 1.0074 1.0058 0.9229 0.9986 1.0028 1.0065 0.9975 0.9953 1.0051 0.9981 0 13 0 15 1 15 1 41 1 42 2 15 2 43 2 44 3 4 3 5 3 16 3 17 4 6 4 18 4 19 5 7 5 20 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 10 8 26 8 27 9 11 9 28 9 29 10 12 10 30 10 31 11 13 11 32 11 33 12 14 12 34 12 35 13 36 13 37 14 38 14 39 14 40 -0.020407202 -677.248464426462 2.50322 -2.37855 0.12467 -10.96499 10.58479 -0.38020 1.21151 -2.61037 -1.39886 1.45496 3.69821