Orca 4.2.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F O O N C C 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 1 1 1 2 2 3 4 4 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 5 307.1826095999998 AuxInfo=1/0/N:14,15,22,23,20,16,17,18,19,12,7,9,10,8,11,13,21,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:39nFFFOO1NCC3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;;s6;s4;s8;s9s10;s5s6s8;s7;s7;s9;s10;s8;s11;s16s17;s1s2s3s11;s18;s19s22;s7;s12;s6;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-2.4346,-2.1111,-.5216;-1.812,-1.3803,1.4044;-3.7848,-2.1861,1.1448;4.1761,.498,.7218;-.4563,1.5102,1.1212;-.3597,.2042,-.7463;5.5805,.228,.6218;-2.4868,1.0048,.0193;.9959,-.1426,-.8357;3.3084,-.0458,-.1571;-3.3602,-.0697,.205;1.9825,.3694,-.0039;-.9982,.9192,.2038;6.2081,1.0308,-.5033;6.1766,.5815,1.9685;1.3343,-1.0594,-1.8351;3.6496,-.9624,-1.1466;-3.0047,2.2581,-.2846;-4.7291,.1185,.0571;2.649,-1.4546,-1.9756;-2.8504,-1.4348,.5605;-4.37,2.4392,-.4381;-5.2321,1.3679,-.2689;5.7325,-.842,.4472;1.7542,1.0869,.7678;-.9369,-.1694,-1.4854;5.7764,.8004,-1.4774;6.0947,2.1016,-.3262;7.2745,.8115,-.5609;7.2471,.3785,1.9594;5.734,-.0107,2.7698;6.0391,1.6387,2.2012;.5721,-1.4607,-2.4915;4.6648,-1.3028,-1.2913;-2.334,3.0974,-.4136;-5.418,-.7017,.2027;2.9092,-2.1654,-2.7485;-4.7575,3.4182,-.6843;-6.2991,1.5011,-.3803; 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 1303 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 937 ENuc 1917.9118349463 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 5.889e-06 Time for diagonalization 0.350 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.201 sec Total time needed 0.554 sec 9 9 9 8 8 7 6 6 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 1 307.1826095999998 AuxInfo=1/0/N:14,15,22,23,20,16,17,18,19,12,7,9,10,8,11,13,21,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:39nFFFOO1NCC3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;;s6;s4;s8;s9s10;s5s6s8;s7;s7;s9;s10;s8;s11;s16s17;s1s2s3s11;s18;s19s22;s7;s12;s6;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-2.4346,-2.1111,-.5216;-1.812,-1.3803,1.4044;-3.7848,-2.1861,1.1448;4.1761,.498,.7218;-.4563,1.5102,1.1212;-.3597,.2042,-.7463;5.5805,.228,.6218;-2.4868,1.0048,.0193;.9959,-.1426,-.8357;3.3084,-.0458,-.1571;-3.3602,-.0697,.205;1.9825,.3694,-.0039;-.9982,.9192,.2038;6.2081,1.0308,-.5033;6.1766,.5815,1.9685;1.3343,-1.0594,-1.8351;3.6496,-.9624,-1.1466;-3.0047,2.2581,-.2846;-4.7292,.1185,.0571;2.649,-1.4546,-1.9756;-2.8504,-1.4348,.5605;-4.37,2.4392,-.4381;-5.2321,1.3679,-.2689;5.7325,-.842,.4472;1.7542,1.0869,.7678;-.9369,-.1694,-1.4854;5.7764,.8004,-1.4774;6.0947,2.1016,-.3262;7.2745,.8115,-.5609;7.2471,.3785,1.9594;5.734,-.0107,2.7698;6.0391,1.6387,2.2012;.5721,-1.4607,-2.4915;4.6648,-1.3028,-1.2913;-2.334,3.0974,-.4136;-5.418,-.7017,.2027;2.9092,-2.1654,-2.7485;-4.7575,3.4182,-.6843;-6.2991,1.5011,-.3803; 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 "WATER" 307.1826095999998 AuxInfo=1/0/N:14,15,22,23,20,16,17,18,19,12,7,9,10,8,11,13,21,1,2,3,6,5,4/E:(1,2)(18,19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,22.1/rA:39nFFFOO1NCC3C3C3C3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;;s6;s4;s8;s9s10;s5s6s8;s7;s7;s9;s10;s8;s11;s16s17;s1s2s3s11;s18;s19s22;s7;s12;s6;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-2.4346,-2.1111,-.5216;-1.812,-1.3803,1.4044;-3.7848,-2.1861,1.1448;4.1761,.498,.7218;-.4563,1.5102,1.1212;-.3597,.2042,-.7463;5.5805,.228,.6218;-2.4868,1.0048,.0193;.9959,-.1426,-.8357;3.3084,-.0458,-.1571;-3.3602,-.0697,.205;1.9825,.3694,-.0039;-.9982,.9192,.2038;6.2081,1.0308,-.5033;6.1766,.5815,1.9685;1.3343,-1.0594,-1.8351;3.6496,-.9624,-1.1466;-3.0047,2.2581,-.2846;-4.7291,.1185,.0571;2.649,-1.4546,-1.9756;-2.8504,-1.4348,.5605;-4.37,2.4392,-.4381;-5.2321,1.3679,-.2689;5.7325,-.842,.4472;1.7542,1.0869,.7678;-.9369,-.1694,-1.4854;5.7764,.8004,-1.4774;6.0947,2.1016,-.3262;7.2745,.8115,-.5609;7.2471,.3785,1.9594;5.734,-.0107,2.7698;6.0391,1.6387,2.2012;.5721,-1.4607,-2.4915;4.6648,-1.3028,-1.2913;-2.334,3.0974,-.4136;-5.418,-.7017,.2027;2.9092,-2.1654,-2.7485;-4.7575,3.4182,-.6843;-6.2991,1.5011,-.3803; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM F O N C H 1.7300 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! ( 0.3s) GEPOL surface points 1484 GEPOL Volume 2159.5817 GEPOL Surface-area 1152.4386 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1162.34332327 1917.91183495 -3080.25515822 -5402.67812617 2322.42296795 -0.03427040 -2320.07576064 1157.73243737 2.00398269 83.999995922213 83.999995922213 167.999991844426 -106.859325302268 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -675.5847 -675.5761 -675.5278 -524.1938 -523.1007 -393.8399 -286.7869 -283.1961 -281.5507 -281.2783 -281.1571 -280.8162 -280.7212 -280.2567 -280.1823 -280.0877 -280.0484 -279.8608 -279.6200 -279.6163 -279.5729 -279.1438 -279.1373 -39.4296 -36.9096 -36.8395 -32.3595 -32.2630 -29.3643 -27.4493 -26.5808 -24.9394 -24.8349 -24.4901 -23.6390 -23.2638 -22.5412 -21.8450 -21.2087 -20.4882 -20.2848 -20.1915 -19.4410 -19.3957 -19.0703 -18.6686 -18.5044 -17.7532 -17.1862 -16.3341 -16.2668 -16.1701 -16.1238 -16.0138 -15.8698 -15.6387 -15.3524 -15.1347 -14.9478 -14.8352 -14.5816 -14.5296 -14.3837 -14.3237 -14.2464 -13.9353 -13.6262 -13.4388 -13.2760 -13.2027 -12.9537 -12.6746 -12.5943 -12.5132 -12.3350 -12.1662 -11.7298 -11.3110 -10.9396 -10.4606 -9.9207 -9.6588 -8.9448 -8.3643 0.6934 1.1898 1.4654 1.8762 3.1979 3.4635 3.7338 3.9861 4.1869 4.5878 4.6359 4.7313 4.8557 4.9959 5.0951 5.2407 5.3390 5.4412 5.4899 5.6570 5.7431 5.9458 6.1916 6.3429 6.4168 6.5413 6.5751 6.6739 6.8363 6.9251 7.1547 7.2547 7.3476 7.5743 7.6569 7.7721 7.8591 7.9615 8.0105 8.1353 8.2168 8.4655 8.5271 8.7093 8.8269 8.9468 9.0746 9.1637 9.3403 9.4938 9.5830 9.6669 9.9586 9.9939 10.2683 10.3278 10.4668 10.6331 10.7399 10.8683 10.9558 11.0393 11.0953 11.2546 11.3797 11.5314 11.6097 11.7331 11.9474 12.0337 12.2520 12.3691 12.4307 12.5406 12.6818 12.9323 13.0130 13.0571 13.1991 13.2960 13.5877 13.6490 13.7546 13.8200 14.0090 14.0910 14.1952 14.2781 14.4279 14.4714 14.6802 14.8607 14.9370 14.9526 15.0272 15.1283 15.1882 15.3027 15.4525 15.5953 15.7127 15.7582 15.8956 16.0530 16.2995 16.3638 16.6074 16.7795 16.9122 16.9998 17.0444 17.5441 17.6557 17.8011 17.9922 18.2327 18.4342 18.7358 18.8562 19.0012 19.1773 19.2876 19.3762 19.4205 19.5927 19.6680 19.9232 19.9566 20.2659 20.4885 20.5487 20.7361 20.9863 21.0622 21.1416 21.2480 21.4873 21.6584 21.7333 21.8744 22.0114 22.1635 22.2965 22.4768 22.6708 22.7944 22.9183 23.0914 23.3186 23.4136 23.5179 23.9496 23.9579 24.1692 24.2799 24.4917 24.5932 24.8329 24.9046 25.0387 25.2587 25.3679 25.5751 25.6780 25.7664 26.0587 26.3184 26.4320 26.5165 26.7385 27.0088 27.0574 27.2836 27.3191 27.5030 27.8492 27.8737 27.9036 28.2005 28.3081 28.4887 28.6065 28.6710 28.8384 29.0363 29.3042 29.3810 29.5005 29.5998 29.6565 29.7705 30.1496 30.2806 30.3963 30.7040 31.0699 31.1909 31.2851 31.4610 31.6188 31.6677 32.0115 32.2445 32.3856 32.6070 32.8119 32.9871 33.2497 33.2904 33.4429 33.6839 34.0430 34.1193 34.2650 34.4366 34.6173 34.8675 35.0123 35.2546 35.3905 35.4335 35.5884 35.8191 35.9497 36.2873 36.4604 36.5482 36.6906 36.9967 37.1753 37.3787 37.8035 37.9237 38.0874 38.3555 38.4827 38.5606 38.7103 38.8390 39.0134 39.1095 39.2603 39.5691 39.6517 39.8376 40.0348 40.2257 40.4561 40.4929 40.6613 40.7357 40.9009 41.0590 41.1392 41.3241 41.3758 41.5473 41.9123 42.0557 42.4293 42.4515 42.5834 42.9145 43.0262 43.1057 43.4276 43.5321 43.6665 43.8280 43.9072 44.2194 44.4256 44.7034 44.9344 45.0134 45.1217 45.5339 45.6232 45.8699 45.9218 46.2008 46.3589 46.4294 46.6940 46.8493 47.0613 47.1951 47.6301 47.7650 47.8571 47.9817 48.3315 48.3805 48.5335 48.8518 48.9453 49.1071 49.2804 49.5287 49.5346 49.7099 50.1908 50.4239 50.6206 50.9887 51.0709 51.3922 52.2941 52.5129 52.7559 53.0185 53.4824 53.8943 54.0600 54.2366 54.6731 54.8381 55.3474 55.8161 55.9037 56.0839 56.2410 56.3809 57.0190 57.1856 57.2821 57.5863 57.8535 57.9951 58.3791 58.4720 58.6129 58.7952 59.0749 59.4956 59.5811 59.6727 59.9623 60.5476 60.6914 61.0202 61.1729 61.4310 61.6364 61.9441 62.2841 62.6562 62.9812 63.4135 63.5665 63.9969 64.0776 64.2821 64.4990 64.8425 65.0149 65.4414 65.7606 66.1787 66.3728 66.4302 66.7696 67.0397 67.4206 67.7552 67.8226 68.1559 68.4207 68.5030 69.0198 69.0510 69.4589 69.5962 69.6773 70.3456 70.8010 70.9693 71.1178 71.3715 71.7107 71.8796 72.2357 72.4904 72.6486 72.9036 73.8389 74.1009 74.2428 74.4377 74.5348 74.9342 75.0921 75.4430 75.7025 75.9607 76.2425 76.3428 76.4505 76.6514 77.0599 77.1899 77.3916 77.7604 77.8889 78.3770 78.5237 78.6439 78.8620 78.9263 79.0753 79.2319 79.4945 79.5789 79.7246 79.8959 80.1330 80.2477 80.4156 80.7017 80.8525 80.9142 81.0945 81.3214 81.6137 81.7757 81.8284 81.9040 82.0964 82.3008 82.4148 82.5268 82.6530 82.8360 83.0326 83.2610 83.4532 83.7232 83.8190 83.9793 84.1171 84.3186 84.4104 84.5801 84.7524 84.7998 84.8685 85.1086 85.2328 85.4353 85.6252 85.6586 85.7385 85.8936 85.9700 86.2233 86.7318 86.8897 87.0491 87.2858 87.3942 87.5098 87.5653 87.8491 88.1000 88.2584 88.3453 88.4084 88.4556 88.6991 88.8356 89.0220 89.0693 89.1418 89.3558 89.5567 89.7760 90.0245 90.0965 90.1604 90.3515 90.5880 90.7348 90.9333 90.9971 91.0594 91.2495 91.4935 91.5477 91.6833 92.0581 92.3684 92.5278 92.5900 92.8715 93.0463 93.1027 93.1650 93.3503 93.5274 93.6263 93.7828 93.9131 93.9862 94.1430 94.2258 94.2531 94.5371 94.7450 94.8033 94.9354 95.3161 95.5700 95.6121 95.7693 96.1804 96.3632 96.4317 96.5935 96.6118 96.7389 96.9372 97.0711 97.2299 97.4410 97.7526 97.8732 98.0155 98.0844 98.3105 98.4536 98.4727 98.8036 98.9541 99.1775 99.3107 99.4477 99.5501 100.1426 100.3127 100.3905 100.5119 100.7711 100.9991 101.5144 101.6002 102.0210 102.4630 102.6878 102.8502 103.2518 103.3290 103.6687 103.8511 103.9868 104.1252 104.2438 104.4537 104.9482 105.0382 105.2075 105.3625 105.4960 105.6435 105.8103 105.8274 106.0509 106.3823 106.6010 106.7503 106.8624 107.1118 107.2791 107.3600 107.5170 107.6050 107.7651 107.9585 108.1933 108.2535 108.4118 108.6362 108.6923 108.8286 109.0960 109.2804 109.6748 109.7921 110.0109 110.2171 110.4353 110.7308 111.0360 111.0615 111.1138 111.3567 111.5294 111.8523 112.0286 112.2491 112.7596 112.8780 112.9136 113.1047 113.4842 113.6975 114.0455 114.1081 114.1998 114.3262 114.4471 114.5822 114.8229 114.9230 115.0627 115.4630 115.6589 115.7075 116.0400 116.1448 116.3649 116.6974 116.8059 116.8568 117.2413 117.3177 117.4304 117.6921 117.9612 118.0040 118.1402 118.3386 118.5137 118.5815 118.7091 119.1600 119.2993 119.3444 119.8006 120.1204 120.2060 120.3776 120.5193 120.7531 121.0463 121.2433 121.4236 121.6264 121.7835 122.3204 122.4122 122.9626 123.1076 123.6030 123.9149 124.5368 124.7692 125.2510 125.6017 126.0958 126.1072 126.2362 126.4521 126.6894 127.0010 127.3812 128.0088 128.2073 128.4182 128.7794 129.0644 129.2982 129.5112 129.6893 130.1280 130.2693 130.4307 130.5844 131.1489 131.4662 131.5175 131.9801 132.0696 132.3164 132.4816 132.9165 133.3553 133.5623 133.6413 133.8166 134.1217 134.2999 134.5864 134.8443 135.4322 135.7446 135.8806 136.5736 136.8977 137.0342 137.2514 137.7191 138.1059 138.1740 139.1461 140.0184 140.3517 140.6294 141.1615 141.8421 142.0614 142.2943 142.4258 142.6234 142.9946 143.5607 143.7731 144.1637 144.2995 145.4714 145.5386 145.6447 145.8584 145.9517 146.0621 146.6546 147.3912 147.4427 147.7070 148.1799 148.4365 148.6363 148.7918 149.0690 149.3609 149.5058 149.8881 150.1110 150.2831 150.5923 151.0678 151.2426 151.5642 152.1569 152.3562 152.5500 153.1963 153.7165 154.1526 154.5126 154.5544 154.7748 155.5070 155.8006 156.1887 156.3786 157.2569 157.5925 157.9542 158.3139 158.9807 159.2091 159.8830 160.4157 161.5475 162.4266 163.4559 163.8814 164.5376 165.1167 166.8378 167.6832 168.0412 168.3847 169.4307 171.3726 172.8563 175.5540 176.6850 177.5432 178.6182 180.5041 181.6572 182.8122 184.8444 186.5191 187.3950 188.4600 188.5602 188.5792 188.7179 188.7719 188.9916 189.1201 189.2060 189.3326 189.5136 190.2030 192.3816 192.6711 193.2042 193.5369 194.0005 194.7120 195.2618 196.3171 196.6452 198.5908 202.7589 203.0580 203.8037 204.7808 206.5680 208.1732 209.4618 209.8911 227.9619 228.5322 229.4150 232.9504 233.5796 235.6191 238.9936 240.9949 241.3382 244.2920 245.9861 247.4489 247.9387 250.7424 251.6258 614.0053 621.9269 625.5422 631.7930 632.4631 632.6591 634.0507 634.5896 635.7294 636.2516 636.3749 637.1810 645.6073 646.1070 648.5087 656.6444 658.2840 904.6119 1199.3449 1216.1404 1559.2039 1561.5361 1565.2545 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 F F F O O N C C 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 -0.179708 -0.177647 -0.174350 -0.343155 -0.500515 -0.117883 0.158034 0.062181 0.189797 0.301457 -0.176481 -0.288537 0.421536 -0.261762 -0.259077 -0.248366 -0.242586 -0.203703 -0.067508 -0.157716 0.535039 -0.136609 -0.157794 0.069076 0.139288 0.177229 0.095756 0.089754 0.097447 0.090659 0.097969 0.090196 0.136230 0.145259 0.150124 0.149521 0.162357 0.166997 0.167495 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 F F F O O N C C 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 9.1797 9.1776 9.1744 8.3432 8.5005 7.1179 5.8420 5.9378 5.8102 5.6985 6.1765 6.2885 5.5785 6.2618 6.2591 6.2484 6.2426 6.2037 6.0675 6.1577 5.4650 6.1366 6.1578 0.9309 0.8607 0.8228 0.9042 0.9102 0.9026 0.9093 0.9020 0.9098 0.8638 0.8547 0.8499 0.8505 0.8376 0.8330 0.8325 9.0000 9.0000 9.0000 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 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 -0.1797 -0.1776 -0.1744 -0.3432 -0.5005 -0.1179 0.1580 0.0622 0.1898 0.3015 -0.1765 -0.2885 0.4215 -0.2618 -0.2591 -0.2484 -0.2426 -0.2037 -0.0675 -0.1577 0.5350 -0.1366 -0.1578 0.0691 0.1393 0.1772 0.0958 0.0898 0.0974 0.0907 0.0980 0.0902 0.1362 0.1453 0.1501 0.1495 0.1624 0.1670 0.1675 1.1093 1.1212 1.1309 2.0731 1.9989 3.2601 3.8176 3.6794 3.8307 3.8841 3.8458 4.0726 3.9964 3.8991 3.9260 3.9518 3.8536 4.0064 3.8775 3.9574 4.4545 3.9086 3.9203 0.9989 1.0599 1.0065 1.0054 1.0080 1.0070 1.0053 1.0077 1.0073 1.0102 1.0054 1.0075 1.0070 0.9904 0.9871 0.9875 1.1093 1.1212 1.1309 2.0731 1.9989 3.2601 3.8176 3.6794 3.8307 3.8841 3.8458 4.0726 3.9964 3.8991 3.9260 3.9518 3.8536 4.0064 3.8775 3.9574 4.4545 3.9086 3.9203 0.9989 1.0599 1.0065 1.0054 1.0080 1.0070 1.0053 1.0077 1.0073 1.0102 1.0054 1.0075 1.0070 0.9904 0.9871 0.9875 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1146 1.1104 1.1506 0.8660 1.1030 1.8480 1.0293 1.2253 0.9559 0.9561 0.9528 0.9971 1.3528 0.9013 1.4193 1.4662 1.3007 1.4247 1.3104 1.4022 1.0185 0.9353 0.9867 0.9857 0.9860 0.9871 0.9953 0.9890 1.4930 0.9849 1.3909 0.9845 1.4392 0.9782 1.4034 0.9764 0.9736 1.4124 0.9769 0.9776 0 20 1 20 2 20 3 6 3 9 4 12 5 8 5 12 5 25 6 13 6 14 6 23 7 10 7 12 7 17 8 11 8 15 9 11 9 16 10 18 10 20 11 24 13 26 13 27 13 28 14 29 14 30 14 31 15 19 15 32 16 19 16 33 17 21 17 34 18 22 18 35 19 36 21 22 21 37 22 38 -0.017147681 -1162.360470952449 39.65028 -40.11556 -0.46529 13.07325 -13.15450 -0.08126 -5.46144 3.26574 -2.19570 2.24593 5.70869