Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 40 O O O 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 1 1 1 1 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 4 4 4 4 4 4 258.16479999999984 AuxInfo=1/0/N:15,16,10,20,19,17,13,14,18,8,9,6,11,7,12,5,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s1;s2;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.3787,-1.3974,-.1015;.734,2.7148,-.3585;-1.6641,.7663,-1.6615;-2.4783,.1758,1.199;-.1023,-.1668,-.3465;-1.0352,-1.2657,-.1017;1.2775,-.2987,-.0002;1.7537,.1878,1.2169;2.1205,-.9603,-.9054;-.5228,-2.2563,.9359;-.5392,.805,-1.184;-2.3632,-.7098,.3908;3.1072,.016,1.5082;3.4625,-1.1082,-.5805;.882,.8729,2.2238;1.5932,-1.5102,-2.1976;3.955,-.6204,.6214;.4054,1.9623,-1.4916;-4.6863,-1.0451,.3495;-.3583,3.4341,.1689;-1.2169,-1.807,-1.035;-1.2676,-3.0387,1.0833;.3925,-2.744,.6042;-.3347,-1.7843,1.8998;3.4946,.3893,2.449;4.1264,-1.6133,-1.2712;1.2121,1.9003,2.3829;-.164,.8985,1.9342;.9473,.3686,3.1897;1.0983,-.7539,-2.8102;2.4012,-1.9276,-2.7971;.8697,-2.3123,-2.0354;5.0026,-.7424,.8659;1.3411,1.5936,-1.9186;-.0845,2.5758,-2.2575;-4.9317,-.0147,.092;-4.7903,-1.1838,1.4257;-5.3705,-1.7141,-.1652;.0179,4.0558,.9803;-1.1423,2.786,.5751;-.8151,4.0885,-.583; 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 Number of auxiliary basis functions 1211 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 914 ENuc 1732.9315184733 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.985e-06 Time for diagonalization 0.187 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.276 sec 8 8 8 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 1 258.16479999999984 AuxInfo=1/0/N:15,16,10,20,19,17,13,14,18,8,9,6,11,7,12,5,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s1;s2;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.3787,-1.3974,-.1015;.734,2.7148,-.3585;-1.6641,.7663,-1.6615;-2.4783,.1758,1.199;-.1024,-.1668,-.3465;-1.0352,-1.2657,-.1017;1.2775,-.2987,-.0002;1.7537,.1878,1.2169;2.1205,-.9603,-.9054;-.5228,-2.2563,.9359;-.5392,.805,-1.184;-2.3633,-.7098,.3908;3.1072,.016,1.5082;3.4625,-1.1082,-.5805;.882,.8729,2.2238;1.5932,-1.5102,-2.1976;3.955,-.6204,.6214;.4054,1.9623,-1.4916;-4.6863,-1.0451,.3495;-.3583,3.4341,.1689;-1.2169,-1.807,-1.035;-1.2676,-3.0387,1.0833;.3925,-2.744,.6042;-.3347,-1.7843,1.8998;3.4946,.3893,2.449;4.1264,-1.6133,-1.2712;1.2121,1.9003,2.3829;-.164,.8985,1.9342;.9473,.3686,3.1897;1.0983,-.7539,-2.8102;2.4012,-1.9276,-2.7971;.8697,-2.3123,-2.0354;5.0026,-.7424,.8659;1.3411,1.5936,-1.9186;-.0845,2.5758,-2.2575;-4.9317,-.0147,.092;-4.7903,-1.1838,1.4257;-5.3705,-1.7141,-.1652;.0179,4.0558,.9803;-1.1423,2.786,.5751;-.8151,4.0885,-.583; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 258.16479999999984 AuxInfo=1/0/N:15,16,10,20,19,17,13,14,18,8,9,6,11,7,12,5,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s1;s2;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.3787,-1.3974,-.1015;.734,2.7148,-.3585;-1.6641,.7663,-1.6615;-2.4783,.1758,1.199;-.1023,-.1668,-.3465;-1.0352,-1.2657,-.1017;1.2775,-.2987,-.0002;1.7537,.1878,1.2169;2.1205,-.9603,-.9054;-.5228,-2.2563,.9359;-.5392,.805,-1.184;-2.3632,-.7098,.3908;3.1072,.016,1.5082;3.4625,-1.1082,-.5805;.882,.8729,2.2238;1.5932,-1.5102,-2.1976;3.955,-.6204,.6214;.4054,1.9623,-1.4916;-4.6863,-1.0451,.3495;-.3583,3.4341,.1689;-1.2169,-1.807,-1.035;-1.2676,-3.0387,1.0833;.3925,-2.744,.6042;-.3347,-1.7843,1.8998;3.4946,.3893,2.449;4.1264,-1.6133,-1.2712;1.2121,1.9003,2.3829;-.164,.8985,1.9342;.9473,.3686,3.1897;1.0983,-.7539,-2.8102;2.4012,-1.9276,-2.7971;.8697,-2.3123,-2.0354;5.0026,-.7424,.8659;1.3411,1.5936,-1.9186;-.0845,2.5758,-2.2575;-4.9317,-.0147,.092;-4.7903,-1.1838,1.4257;-5.3705,-1.7141,-.1652;.0179,4.0558,.9803;-1.1423,2.786,.5751;-.8151,4.0885,-.583; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 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! ( 0.3s) GEPOL surface points 1587 GEPOL Volume 2056.5969 GEPOL Surface-area 1016.4979 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -940.01081554 1732.93151847 -2672.94233402 -4724.80763825 2051.86530423 -0.02764635 -1875.92326512 935.91244957 2.00437901 75.000015541048 75.000015541048 150.000031082096 -90.038262560868 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 -524.8132 -523.7672 -523.1215 -522.8425 -393.5797 -283.3507 -282.6149 -281.1978 -281.0706 -280.8551 -280.7225 -280.5378 -280.1105 -280.0855 -279.7072 -279.5773 -279.5761 -279.5513 -279.4480 -279.1828 -33.7182 -32.1765 -31.5922 -31.1158 -29.3009 -26.6913 -24.9361 -24.6572 -23.8147 -23.2965 -22.9095 -22.1823 -21.5818 -21.2374 -20.4803 -19.7688 -18.8366 -18.7332 -17.9199 -17.2960 -17.0590 -16.7710 -16.3992 -16.1498 -15.9264 -15.9228 -15.6869 -15.3689 -14.8477 -14.7037 -14.3313 -14.2582 -14.1479 -13.8685 -13.7435 -13.6659 -13.5545 -13.4157 -13.1759 -12.9800 -12.8291 -12.6482 -12.4767 -12.3480 -12.2261 -11.9837 -11.9486 -11.7820 -11.1180 -10.5605 -10.4496 -9.8473 -9.5814 -9.0672 -8.9203 1.5359 1.6658 2.0999 2.4892 3.1998 3.7691 3.9107 4.0035 4.1719 4.5223 4.5993 4.7739 4.8184 4.9236 5.0064 5.3378 5.4682 5.5064 5.6582 5.7060 5.7517 5.7783 5.9705 6.0404 6.1788 6.3357 6.5748 6.6512 6.7677 6.9192 7.0157 7.1269 7.3513 7.6369 7.7849 7.9411 8.0389 8.1599 8.3107 8.5089 8.5574 8.6819 8.7550 8.8926 9.0385 9.2566 9.3418 9.5544 9.6976 10.0021 10.0623 10.1898 10.4724 10.5343 10.5551 10.8589 10.9675 11.1805 11.2481 11.4795 11.5446 11.5749 11.7514 11.8752 12.0508 12.1730 12.3543 12.4925 12.6163 12.6265 12.7963 12.9224 13.1210 13.2849 13.3086 13.4655 13.5138 13.6340 13.8129 13.8368 13.9898 14.0709 14.2800 14.4135 14.4357 14.5364 14.6024 14.6224 14.7116 14.7698 15.0271 15.1513 15.1875 15.3502 15.4745 15.5463 15.5918 15.7175 15.8450 15.9695 16.0512 16.2468 16.3605 16.5529 16.6088 16.7512 16.8625 16.9750 17.2870 17.3826 17.5854 17.6877 17.8408 18.0638 18.2845 18.3953 18.4371 18.7277 19.0491 19.1526 19.4389 19.7444 19.9439 20.0217 20.0907 20.3726 20.6331 20.9586 21.3233 21.3831 21.7037 21.7363 21.8780 22.0478 22.2761 22.4375 22.5974 22.8528 22.9755 23.1146 23.3720 23.4489 23.5006 23.7253 24.2422 24.2925 24.3332 24.4751 24.7295 24.9832 25.1465 25.3601 25.5258 25.8108 25.9351 26.3028 26.4889 26.5376 26.7016 26.9671 27.0341 27.1196 27.2860 27.6128 27.7826 27.9835 28.0464 28.2314 28.2825 28.3477 28.4330 28.5687 29.0130 29.1884 29.3134 29.3687 29.5169 29.7206 29.8183 29.9780 30.2128 30.2444 30.3826 30.6456 30.7096 30.8014 30.8711 31.0891 31.2706 31.3979 31.6887 31.8006 32.0448 32.1020 32.4958 32.6532 32.7315 32.8323 32.9849 33.1872 33.3765 33.5829 33.6659 33.6943 33.7277 34.0387 34.1799 34.4170 34.7462 34.9274 35.0781 35.3443 35.4949 35.8048 35.9539 35.9745 36.2980 36.4720 36.6148 36.8269 37.0510 37.1509 37.3420 37.4350 37.8383 37.9801 38.1211 38.3402 38.4780 38.7342 38.7988 39.0075 39.0905 39.2916 39.5176 39.6365 39.6815 39.8123 39.9793 40.2157 40.4930 40.6228 40.8665 40.9708 41.0289 41.2252 41.3501 41.8253 41.8979 42.0360 42.1830 42.2362 42.3853 42.5540 42.6211 42.8095 42.9245 43.1170 43.4843 43.6964 43.8101 43.8901 44.0875 44.3067 44.5751 44.6877 44.7850 44.9695 45.0836 45.3971 45.4317 45.5277 45.6394 45.9128 46.2450 46.3410 46.7300 46.9704 47.3049 47.4601 47.4984 47.7253 47.9997 48.0329 48.3610 48.4286 48.6092 48.8580 49.1306 49.1708 49.4609 49.7945 50.0054 50.0739 50.2240 50.7023 50.8714 51.1167 51.3765 51.8097 51.8998 52.1946 52.4656 52.9189 53.2681 53.6442 54.0273 54.4110 54.5141 54.5852 55.0332 55.2378 55.4037 55.5022 55.9430 56.1008 56.4358 56.6248 57.2043 57.5084 57.5394 58.0456 58.2585 58.3325 58.4347 59.2066 59.3452 59.7837 60.1730 60.4124 60.6967 61.1081 61.2006 61.3069 61.6668 61.8435 62.1490 62.6464 63.1425 63.4448 63.6296 63.8649 63.9658 64.4839 64.6448 65.0268 65.2765 65.5280 66.2712 66.7340 66.9953 67.2460 67.4473 67.7345 67.8545 68.3603 68.8541 69.0739 69.3409 69.7671 69.8853 70.5586 70.7501 71.0705 71.2739 71.4161 72.0463 72.2862 72.4590 72.8339 73.0058 73.1431 73.4476 73.5909 74.0501 74.1896 74.3894 75.0953 75.2721 75.3370 75.6755 75.7609 75.9468 76.2685 76.5014 76.5485 76.8728 77.0051 77.4434 77.5397 77.8180 78.0577 78.2564 78.2767 78.5849 78.7639 78.8960 79.0510 79.3844 79.4537 79.6557 79.7290 79.8584 80.1251 80.2067 80.3725 80.5183 80.6308 80.9027 81.0427 81.0789 81.2528 81.3996 81.5597 81.8025 81.9143 81.9651 82.1533 82.3341 82.4648 82.6057 82.7557 82.8385 83.0451 83.2591 83.2993 83.3994 83.6675 83.7450 83.8991 84.1468 84.2562 84.4840 84.8561 85.1004 85.1276 85.3188 85.5753 85.7238 85.8845 86.1913 86.2539 86.4592 86.6138 86.7835 87.0685 87.1681 87.2896 87.4715 87.5610 87.7417 88.0294 88.1649 88.2985 88.5026 88.6179 88.8469 88.9484 89.2026 89.3435 89.4448 89.6298 89.8301 90.0906 90.3253 90.3454 90.6729 90.7876 90.9605 91.2481 91.4811 91.5275 91.7643 92.0473 92.1871 92.2831 92.5240 92.6886 92.9080 93.0430 93.2648 93.3187 93.5289 93.5989 93.7733 93.9324 94.0619 94.2641 94.4289 94.6342 94.9522 95.0404 95.1640 95.4593 95.7855 95.8631 96.0052 96.1666 96.2737 96.3516 96.6019 96.7938 96.9704 97.0173 97.0651 97.1529 97.4969 97.6414 97.8122 98.0372 98.1364 98.1721 98.3523 98.4619 98.7613 98.9098 99.0768 99.3294 99.4503 99.5815 99.7454 99.8173 99.8576 100.1322 100.4072 100.6121 100.8723 100.8900 101.1226 101.2062 101.3397 101.5989 101.6818 101.8283 102.2718 102.5529 102.7265 102.7956 102.8672 102.9800 103.2541 103.3641 103.5337 103.9246 104.4510 104.4858 104.6937 104.8190 105.0508 105.2084 105.8231 105.8570 106.0847 106.3637 106.5459 106.8493 106.8913 107.0392 107.1110 107.2032 107.4272 107.6612 107.8861 108.1677 108.3922 108.8355 108.9300 109.1336 109.3073 109.5176 109.6611 109.9389 110.0691 110.2497 110.3409 110.5546 110.8621 111.0501 111.4426 111.7598 111.8042 112.0767 112.3574 112.4513 112.6867 112.8243 112.9874 113.2086 113.3010 113.4065 113.6087 113.7583 113.8966 114.0705 114.1689 114.4007 114.4705 114.6489 114.8697 114.9527 115.3173 115.3840 115.6610 115.8954 115.9620 116.3589 116.7398 116.8101 116.9111 117.1691 117.3602 117.4506 117.5740 117.6538 117.9203 118.0400 118.0455 118.1899 118.4996 118.5757 119.0497 119.0683 119.3667 119.4448 119.7823 119.9825 120.0965 120.3542 120.3643 120.6424 120.9480 121.0061 121.3954 121.5677 121.6154 121.8813 122.3482 122.5074 123.0775 123.1982 123.6666 124.0587 124.3559 125.0341 125.2242 125.4321 125.6035 125.8280 125.9636 126.0852 126.4202 126.5027 126.6534 126.8988 127.1826 127.7049 127.9461 128.1994 128.6184 128.9577 129.1751 129.2255 129.8037 130.0984 130.3132 130.8896 131.0029 131.3595 131.6141 131.9917 132.1898 132.2581 132.5796 132.9209 133.2641 133.4414 133.8669 134.0344 134.0952 134.7168 135.0826 135.2114 135.4511 135.5994 136.1646 136.3900 136.6900 137.0653 137.4968 137.8304 138.1881 138.4998 138.6829 138.8532 139.2122 139.3961 139.6465 139.9413 140.1725 140.4222 140.9090 141.0891 141.2873 141.5100 141.6201 141.9503 142.2105 143.2404 143.4145 143.7681 144.1017 144.3017 144.5532 144.7185 145.0488 145.2173 145.3771 145.5310 145.6126 145.9856 146.1243 146.2807 146.5097 146.6051 147.0056 147.2625 147.4713 147.7306 148.0667 148.4691 148.6374 148.8733 149.0750 149.3570 149.5657 150.0496 150.1867 150.3833 150.4442 150.4590 150.9150 151.2308 151.3962 151.6575 151.9715 152.2482 152.6524 152.6677 153.0172 153.2654 153.4931 154.0418 154.2512 154.4031 154.9378 155.0626 155.1873 155.5618 155.7364 156.6136 156.7684 156.8684 157.2230 157.5734 157.8080 157.9725 158.1174 158.5308 158.9682 159.1219 159.5122 159.6621 160.5492 161.0052 161.6653 162.3619 162.9727 164.0456 164.6682 165.0279 166.7281 166.8417 167.3043 168.1342 168.5837 169.2053 170.5625 171.7319 172.2719 172.7538 174.6008 175.6297 175.7815 177.7009 178.2999 178.6620 179.1964 179.9407 181.3125 182.3294 183.4186 185.4591 186.0932 186.8021 187.9149 189.0377 189.6481 191.2954 191.4014 192.9388 193.7144 195.3145 197.3022 198.5172 199.4282 202.2791 204.0087 205.8167 206.4060 622.7178 633.7004 633.7329 634.9404 636.3253 637.3209 638.8669 640.8950 645.1218 645.2620 645.8299 648.6716 649.1297 650.9056 658.3699 908.7820 1200.8068 1201.5218 1207.5542 1208.6746 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 O O O 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 -0.281693 -0.353320 -0.480338 -0.444556 0.044429 0.056163 0.167300 -0.138120 -0.273516 -0.276643 0.214203 0.405111 -0.072624 -0.031043 -0.321911 -0.249286 -0.196573 0.064780 -0.124583 -0.124775 0.097331 0.118211 0.113176 0.115757 0.135716 0.138277 0.113725 0.085460 0.125058 0.101094 0.102141 0.106614 0.157010 0.116144 0.105597 0.115747 0.114726 0.129525 0.119361 0.095308 0.111017 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 O O O 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 8.2817 8.3533 8.4803 8.4446 6.9556 5.9438 5.8327 6.1381 6.2735 6.2766 5.7858 5.5949 6.0726 6.0310 6.3219 6.2493 6.1966 5.9352 6.1246 6.1248 0.9027 0.8818 0.8868 0.8842 0.8643 0.8617 0.8863 0.9145 0.8749 0.8989 0.8979 0.8934 0.8430 0.8839 0.8944 0.8843 0.8853 0.8705 0.8806 0.9047 0.8890 8.0000 8.0000 8.0000 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 -0.2817 -0.3533 -0.4803 -0.4446 0.0444 0.0562 0.1673 -0.1381 -0.2735 -0.2766 0.2142 0.4051 -0.0726 -0.0310 -0.3219 -0.2493 -0.1966 0.0648 -0.1246 -0.1248 0.0973 0.1182 0.1132 0.1158 0.1357 0.1383 0.1137 0.0855 0.1251 0.1011 0.1021 0.1066 0.1570 0.1161 0.1056 0.1157 0.1147 0.1295 0.1194 0.0953 0.1110 2.1373 1.9328 2.0308 2.0518 2.9053 3.8112 3.3229 3.8450 3.9415 3.9439 4.0773 4.1485 3.8182 3.7612 3.9095 3.9637 3.9606 3.8609 3.8691 3.8947 1.0353 1.0104 0.9978 0.9952 0.9993 1.0009 0.9973 1.0359 0.9955 0.9974 1.0052 0.9933 0.9905 0.9942 1.0128 0.9937 0.9935 0.9946 0.9886 0.9876 0.9986 2.1373 1.9328 2.0308 2.0518 2.9053 3.8112 3.3229 3.8450 3.9415 3.9439 4.0773 4.1485 3.8182 3.7612 3.9095 3.9637 3.9606 3.8609 3.8691 3.8947 1.0353 1.0104 0.9978 0.9952 0.9993 1.0009 0.9973 1.0359 0.9955 0.9974 1.0052 0.9933 0.9905 0.9942 1.0128 0.9937 0.9935 0.9946 0.9886 0.9876 0.9986 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.2250 0.8716 0.9801 0.9210 1.8869 1.9044 0.9044 0.8247 1.2278 0.9363 0.9214 1.0050 1.3356 1.3022 0.1135 1.3881 0.9272 1.4007 1.0073 0.9836 0.9804 0.9799 0.9185 1.4324 0.9887 1.3973 0.9796 0.9879 1.0224 0.9827 0.9851 0.9879 0.9877 0.9868 0.9659 1.0119 0.9786 0.9814 0.9799 0.9816 0.9715 0.9795 0 11 0 18 1 17 1 19 2 10 3 11 4 5 4 6 4 10 5 9 5 11 5 20 6 7 6 8 7 8 7 12 7 14 8 13 8 15 9 21 9 22 9 23 10 17 12 16 12 24 13 16 13 25 14 26 14 27 14 28 15 29 15 30 15 31 16 32 17 33 17 34 18 35 18 36 18 37 19 38 19 39 19 40 -0.024513167 -940.035328711824 0.67228 0.05696 0.72924 -1.08745 -0.11427 -1.20172 2.82253 -2.67434 0.14820 1.41346 3.59274