Orca 5.0.2 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 N 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 1 1 1 1 2 2 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 4 286.17819999999983 AuxInfo=1/0/N:12,13,11,22,17,19,21,9,18,16,15,14,20,10,8,7,6,5,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,20.1,21.1/rA:41nO1OOO1N2NN2CCC3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s1s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s17;s7s18;s3s4s16;s2s18;s2;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s19;s21;s21;s3;s22;s22;s22;/rC:3.8249,2.3034,.1965;-5.4092,-.3941,.0738;-.2164,-2.4659,.706;-.6614,-2.5231,-1.4898;1.6305,-.3871,-.5224;1.5977,1.7343,.187;-1.1482,1.739,.1389;3.0194,.0477,-.4274;3.744,-.8397,.6184;2.9284,1.5017,.0258;3.672,-.0211,-1.8045;5.2486,-.6038,.6852;3.1297,-.7156,2.01;.9038,.588,-.1473;-.5592,.5655,-.0685;-1.2829,-.6107,-.2241;-2.6699,-.5412,-.1978;-3.2875,.6797,.014;-2.4659,1.79,.1871;-.6594,-1.9528,-.428;-4.7746,.8549,.0536;-6.8146,-.2769,.0709;3.5847,-1.8646,.2688;3.7611,-1.0582,-2.1279;3.0766,.5166,-2.5428;4.6668,.4208,-1.794;5.6882,-1.2913,1.4092;5.7432,-.7849,-.2683;5.4968,.4067,1.0097;2.0567,-.9085,2.0134;3.3008,.2712,2.4461;3.5875,-1.4428,2.6815;1.1749,2.6059,.4744;-3.2517,-1.4438,-.3282;-2.9029,2.7654,.3718;-5.0445,1.4525,.9355;-5.0866,1.4418,-.8224;.1688,-3.3446,.5548;-7.1807,.2629,.9511;-7.2329,-1.2822,.0829;-7.1786,.2417,-.8227; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 948 ENuc 1848.9804220850 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 1.194e-05 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.202 sec Total time needed 0.580 sec 8 8 8 8 7 7 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 1 286.17819999999983 AuxInfo=1/0/N:12,13,11,22,17,19,21,9,18,16,15,14,20,10,8,7,6,5,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,20.1,21.1/rA:41nO1OOO1N2NN2CCC3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s1s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s17;s7s18;s3s4s16;s2s18;s2;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s19;s21;s21;s3;s22;s22;s22;/rC:3.8249,2.3034,.1965;-5.4092,-.3941,.0738;-.2164,-2.4659,.706;-.6615,-2.5231,-1.4898;1.6305,-.3871,-.5224;1.5977,1.7343,.187;-1.1482,1.739,.1389;3.0194,.0477,-.4274;3.744,-.8397,.6184;2.9284,1.5017,.0258;3.672,-.0211,-1.8045;5.2486,-.6038,.6852;3.1297,-.7156,2.01;.9038,.588,-.1473;-.5592,.5655,-.0685;-1.2829,-.6107,-.2241;-2.6699,-.5412,-.1978;-3.2875,.6797,.014;-2.4659,1.79,.1871;-.6594,-1.9528,-.428;-4.7746,.8549,.0536;-6.8146,-.2769,.0709;3.5847,-1.8646,.2688;3.7611,-1.0582,-2.1279;3.0766,.5166,-2.5428;4.6668,.4208,-1.794;5.6882,-1.2913,1.4092;5.7432,-.7849,-.2683;5.4968,.4067,1.0097;2.0567,-.9085,2.0134;3.3008,.2712,2.4461;3.5875,-1.4428,2.6815;1.1749,2.6059,.4744;-3.2517,-1.4438,-.3282;-2.9029,2.7654,.3718;-5.0445,1.4525,.9355;-5.0866,1.4418,-.8224;.1688,-3.3446,.5548;-7.1807,.2629,.9511;-7.2329,-1.2822,.0829;-7.1786,.2417,-.8227; 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" 286.17819999999983 AuxInfo=1/0/N:12,13,11,22,17,19,21,9,18,16,15,14,20,10,8,7,6,5,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.2,20.1,21.1/rA:41nO1OOO1N2NN2CCC3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s1s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s17;s7s18;s3s4s16;s2s18;s2;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s19;s21;s21;s3;s22;s22;s22;/rC:3.8249,2.3034,.1965;-5.4092,-.3941,.0738;-.2164,-2.4659,.706;-.6614,-2.5231,-1.4898;1.6305,-.3871,-.5224;1.5977,1.7343,.187;-1.1482,1.739,.1389;3.0194,.0477,-.4274;3.744,-.8397,.6184;2.9284,1.5017,.0258;3.672,-.0211,-1.8045;5.2486,-.6038,.6852;3.1297,-.7156,2.01;.9038,.588,-.1473;-.5592,.5655,-.0685;-1.2829,-.6107,-.2241;-2.6699,-.5412,-.1978;-3.2875,.6797,.014;-2.4659,1.79,.1871;-.6594,-1.9528,-.428;-4.7746,.8549,.0536;-6.8146,-.2769,.0709;3.5847,-1.8646,.2688;3.7611,-1.0582,-2.1279;3.0766,.5166,-2.5428;4.6668,.4208,-1.794;5.6882,-1.2913,1.4092;5.7432,-.7849,-.2683;5.4968,.4067,1.0097;2.0567,-.9085,2.0134;3.3008,.2712,2.4461;3.5875,-1.4428,2.6815;1.1749,2.6059,.4744;-3.2517,-1.4438,-.3282;-2.9029,2.7654,.3718;-5.0445,1.4525,.9355;-5.0866,1.4418,-.8224;.1688,-3.3446,.5548;-7.1807,.2629,.9511;-7.2329,-1.2822,.0829;-7.1786,.2417,-.8227; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2407 GEPOL Volume 2016.2331 GEPOL Surface-area 1167.3527 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1048.35131433 1848.98042208 -2897.33173642 -5101.79169521 2204.45995879 -0.04919129 -2092.24812908 1043.89681475 2.00426718 81.000012329197 81.000012329197 162.000024658394 -99.370597491615 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8855 -523.7462 -523.4357 -523.1136 -393.7396 -392.9696 -392.2813 -283.9104 -282.9018 -282.1641 -281.4762 -281.1085 -280.9377 -280.9375 -280.8080 -280.5496 -280.5465 -280.5302 -279.8731 -279.3607 -279.0641 -279.0387 -33.8631 -32.3487 -31.7712 -31.3643 -30.7822 -29.6483 -27.4914 -25.9811 -25.7027 -24.9839 -23.7019 -22.9698 -22.0410 -21.7472 -21.4389 -20.9112 -20.1860 -19.8393 -19.7726 -19.2562 -18.1376 -17.8116 -17.3039 -16.8800 -16.6661 -16.4491 -16.2204 -16.0628 -15.7786 -15.6188 -15.2595 -15.1445 -14.9168 -14.7601 -14.3777 -14.1334 -14.0072 -13.9562 -13.8786 -13.5833 -13.1313 -13.0364 -12.9176 -12.8380 -12.6271 -12.4584 -11.9233 -11.9005 -11.7306 -11.6362 -11.4636 -11.3028 -11.1157 -10.5659 -10.2549 -10.1481 -9.8240 -9.6686 -9.1163 0.1337 0.8457 2.0869 2.2884 3.2004 3.5248 3.6686 3.8266 3.9504 4.2757 4.3666 4.5576 4.6208 4.7391 5.0220 5.0922 5.2175 5.3645 5.4984 5.6493 5.7983 5.9625 6.0939 6.1337 6.2288 6.2473 6.3878 6.5660 6.7117 6.8861 6.9792 7.0645 7.1910 7.2677 7.4557 7.6085 7.6849 7.8894 8.0105 8.2607 8.4037 8.5023 8.5627 8.8226 8.9227 9.1023 9.1981 9.2422 9.4250 9.5329 9.6009 9.6987 9.8927 9.9184 10.0504 10.3436 10.4889 10.6926 10.8238 10.9808 11.0235 11.0928 11.3715 11.4301 11.6268 11.7427 11.9077 12.1787 12.2954 12.3510 12.4114 12.4823 12.6511 12.8385 12.9330 13.1579 13.1986 13.2733 13.4486 13.5193 13.5870 13.7766 13.7926 13.9850 14.0900 14.1232 14.2080 14.3249 14.4198 14.4703 14.6066 14.6337 14.7108 14.9359 14.9889 15.0270 15.1036 15.2236 15.2967 15.4692 15.5235 15.6956 15.7998 15.9577 16.0485 16.1477 16.3499 16.4221 16.5330 16.6149 16.7980 16.9752 17.1669 17.4535 17.5449 17.6666 17.7682 17.9862 18.0276 18.2788 18.5734 18.7793 18.8107 19.0100 19.1234 19.3371 19.5261 19.6357 19.8060 19.9603 20.0752 20.2079 20.3606 20.4149 20.7039 20.7231 20.8324 21.3702 21.3893 21.5285 21.7374 21.8890 21.9785 22.2550 22.3802 22.4931 22.6707 22.7230 22.9460 23.1909 23.5460 23.6854 23.8084 23.9936 24.0597 24.2313 24.4334 24.7234 24.9331 25.2846 25.3798 25.4974 25.6803 25.8511 25.8920 26.0622 26.3937 26.4872 26.7025 26.8071 26.8645 27.2218 27.2472 27.5045 27.7582 27.9747 28.0374 28.1613 28.2735 28.4654 28.6151 28.7809 28.8552 28.9470 29.1838 29.3553 29.6284 29.6894 29.8400 30.0076 30.0952 30.2276 30.3512 30.5684 30.6889 30.8153 30.9561 31.3357 31.4392 31.5433 31.7146 31.9058 31.9454 32.2400 32.2799 32.4352 32.7931 32.8492 33.0563 33.4339 33.5107 33.6196 33.7879 33.9680 34.1664 34.3763 34.5255 34.7231 34.9887 35.1059 35.2667 35.3681 35.6603 35.7640 36.0914 36.3063 36.4989 36.6817 36.8438 37.0730 37.3096 37.5776 37.8906 38.0702 38.1550 38.3334 38.5862 38.7826 38.9036 39.1095 39.1990 39.4148 39.4945 39.5260 39.8898 40.0925 40.1292 40.2698 40.4936 40.5581 40.8204 40.8738 41.0482 41.3515 41.4756 41.6912 41.7080 41.7909 42.0000 42.1354 42.2854 42.5970 42.6578 42.8603 43.0916 43.1504 43.2597 43.3396 43.6491 43.7681 43.9849 44.1867 44.3001 44.6138 44.6796 44.8714 45.0009 45.1848 45.2816 45.5228 45.6028 45.7704 45.8802 46.0269 46.1202 46.2696 46.5498 46.7093 47.0042 47.3904 47.4640 47.8422 47.8921 48.3359 48.4294 48.4724 48.5801 48.8027 48.9265 49.0833 49.5385 49.7554 50.2151 50.3582 50.4354 50.6141 50.8555 51.0435 51.6232 52.0374 52.3027 52.3619 52.4039 52.5522 52.9291 53.1626 53.4365 53.5476 53.7839 54.0808 54.4674 54.6098 55.0070 55.1423 55.6036 55.8668 56.1055 56.5991 56.6842 57.3316 57.4514 57.6146 57.7405 57.9178 58.1835 58.3283 58.8057 59.0497 59.3960 59.4636 59.8511 60.1892 60.4329 60.5380 60.7044 61.0270 61.2177 61.5844 61.7182 62.3053 62.4371 62.8011 62.9219 63.0020 63.4506 63.5293 63.7655 64.0421 64.5834 64.7717 65.2368 65.5217 65.6863 66.3176 66.4159 66.7811 67.2440 67.3568 67.8340 68.1388 68.1849 68.5386 69.1360 69.5547 70.1382 70.4874 70.7566 70.8472 71.0231 71.3728 71.5067 71.7753 72.1191 72.2168 72.4076 72.5593 72.8927 73.0074 73.5005 73.5459 73.9490 74.0785 74.4654 74.7104 75.0561 75.1478 75.3798 75.6459 76.2722 76.5138 76.6177 77.1962 77.4836 77.6559 77.7358 77.8856 78.0767 78.2392 78.4325 78.5217 78.7159 78.8792 78.9787 79.0418 79.1154 79.2508 79.4645 79.7002 79.9010 80.0158 80.2299 80.2722 80.5842 80.7582 80.9315 80.9963 81.1305 81.2862 81.5099 81.7294 81.8070 82.0510 82.1626 82.2901 82.3632 82.5052 82.7521 83.0738 83.1747 83.3332 83.5325 83.5899 83.8696 83.9549 84.0983 84.3372 84.6230 84.6938 84.9486 85.0105 85.2154 85.5814 85.6544 85.7830 85.9198 86.1066 86.3210 86.4224 86.5355 86.5803 86.9392 87.0033 87.0258 87.1657 87.3218 87.4716 87.7985 87.8535 88.0864 88.1814 88.2448 88.3516 88.6564 88.8234 88.8957 89.1523 89.2583 89.4122 89.5353 89.5525 89.9413 90.0066 90.2783 90.4680 90.5848 90.7027 90.8992 91.1115 91.2588 91.6545 91.7377 92.0751 92.0987 92.3481 92.4562 92.7187 92.8171 93.0325 93.2137 93.5075 93.6723 93.8370 93.9591 94.1998 94.2688 94.4591 94.6580 94.7804 95.0081 95.1688 95.2603 95.3081 95.5225 95.6642 95.8205 96.1214 96.1887 96.5869 96.7716 96.8527 96.9339 97.1740 97.3423 97.4024 97.4975 97.8380 97.9920 98.1694 98.3717 98.4428 98.5556 98.8157 98.9294 99.2719 99.4402 99.5511 99.8540 99.9603 100.0120 100.1561 100.3330 100.5564 100.7976 100.9992 101.0860 101.1884 101.3305 101.5477 101.7901 101.9683 102.2021 102.4037 102.6384 102.7136 102.7800 103.1464 103.2184 103.5933 103.6596 103.7930 103.8021 104.2162 104.2347 104.4828 104.8427 105.1434 105.2557 105.4848 105.7082 106.0308 106.0517 106.3752 106.5492 106.7493 106.9363 107.3754 107.6180 107.8169 107.8905 108.0220 108.2640 108.3287 108.5014 108.7006 109.0642 109.2447 109.2967 109.8347 109.9211 110.1555 110.3087 110.5130 110.7371 111.0131 111.2060 111.3302 111.5883 111.7937 111.8188 112.0388 112.1360 112.2365 112.3104 112.5394 112.6288 113.0097 113.1990 113.2813 113.5189 113.7828 113.8200 114.1306 114.3573 114.5430 114.6720 115.0032 115.0499 115.3340 115.5014 115.7349 115.8121 115.8762 116.1942 116.4510 116.5188 116.6665 116.8190 117.2721 117.3560 117.4317 117.5633 117.6760 117.9705 118.2124 118.3660 118.4877 118.5413 118.7884 118.7982 118.9661 119.2393 119.8026 120.1567 120.3232 120.4085 120.5094 121.2837 121.4585 121.7952 121.8247 121.9301 122.1250 122.3379 122.4812 122.6529 123.0948 123.2135 123.6448 123.9132 124.0967 124.3116 124.8480 125.2217 125.3833 125.6420 126.0328 126.2624 126.4909 126.6450 127.0318 127.2388 127.4750 127.8835 128.1135 128.2311 128.6809 128.7699 129.2773 129.5867 129.8364 129.9144 130.3842 130.5117 130.7445 131.2489 131.3453 131.6224 131.8168 132.1221 132.4329 132.7393 132.7951 132.9429 133.2559 133.5398 133.7528 133.8901 134.0126 134.4972 134.7739 135.2101 135.5525 135.7873 136.0661 136.4095 136.5857 136.6823 136.9195 137.0730 137.5981 137.9673 138.2855 138.5219 138.7794 138.8744 139.6998 139.7817 140.2645 140.5007 140.6479 140.7587 140.8690 141.1872 141.3736 141.9783 142.1689 142.3079 142.8489 142.9927 143.1049 143.3474 143.7354 144.0073 144.3025 144.3968 144.5793 144.8705 144.9090 145.3567 145.5855 145.7559 145.9921 146.5905 146.6167 146.7722 146.8916 147.2379 147.2938 147.5582 147.8574 148.0822 148.5248 148.7955 148.9127 149.1820 149.5320 149.7849 149.9298 150.0961 150.2433 150.4140 150.6374 151.0083 151.2750 151.5232 151.8182 152.1696 152.4506 152.6225 152.9207 153.2061 153.4089 153.9065 154.2065 154.5741 155.1128 155.3517 155.4851 155.5889 155.7191 155.9723 156.4272 156.6905 156.9268 157.4055 157.7806 157.8341 158.0216 158.2575 158.8331 159.0288 159.1506 159.7389 160.2819 160.3958 160.7437 161.0786 161.3993 161.5995 162.8580 163.4471 164.7886 165.2369 165.5253 165.7242 166.6809 167.1121 168.6410 169.4167 170.1724 170.8091 171.3605 172.9461 174.2156 175.3099 175.5154 175.7650 176.9935 177.4097 177.9067 179.3442 179.9883 181.0048 181.1158 182.1807 183.4054 184.2688 186.4958 187.9521 188.6839 189.0349 189.3455 189.4362 189.7365 192.7152 192.8667 192.9350 195.6829 196.1543 198.6539 201.0797 202.8537 204.6200 205.8902 206.9226 625.4202 626.7990 632.1643 634.8254 635.3767 637.2958 638.4825 639.6444 643.1245 644.8328 646.7829 647.3262 648.4597 649.3625 650.8291 892.1199 892.7480 902.4099 1197.3832 1201.7985 1202.1404 1207.6548 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 N 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 -0.492241 -0.373519 -0.285952 -0.442808 -0.373378 -0.085930 -0.400949 0.380473 0.026283 0.192116 -0.322580 -0.309518 -0.307522 0.235878 0.161988 -0.080163 -0.074087 0.002514 -0.005479 0.403225 0.089603 -0.115892 0.049090 0.111495 0.114377 0.101155 0.098179 0.097052 0.086645 0.092972 0.092775 0.102716 0.179554 0.137135 0.131940 0.099341 0.101871 0.271507 0.096301 0.115808 0.098022 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 N 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 8.4922 8.3735 8.2860 8.4428 7.3734 7.0859 7.4009 5.6195 5.9737 5.8079 6.3226 6.3095 6.3075 5.7641 5.8380 6.0802 6.0741 5.9975 6.0055 5.5968 5.9104 6.1159 0.9509 0.8885 0.8856 0.8988 0.9018 0.9029 0.9134 0.9070 0.9072 0.8973 0.8204 0.8629 0.8681 0.9007 0.8981 0.7285 0.9037 0.8842 0.9020 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.4922 -0.3735 -0.2860 -0.4428 -0.3734 -0.0859 -0.4009 0.3805 0.0263 0.1921 -0.3226 -0.3095 -0.3075 0.2359 0.1620 -0.0802 -0.0741 0.0025 -0.0055 0.4032 0.0896 -0.1159 0.0491 0.1115 0.1144 0.1012 0.0982 0.0971 0.0866 0.0930 0.0928 0.1027 0.1796 0.1371 0.1319 0.0993 0.1019 0.2715 0.0963 0.1158 0.0980 2.0180 1.9377 2.1966 2.0439 2.9989 3.2469 3.0324 3.6119 3.8603 4.2634 3.9654 3.9534 3.9358 4.2619 3.8063 3.8440 3.9757 3.7043 4.1125 4.3391 3.9143 3.8998 1.0274 1.0024 1.0030 1.0043 1.0034 0.9998 1.0147 1.0137 1.0038 1.0033 1.0288 1.0340 1.0056 0.9905 0.9881 0.9811 0.9888 0.9921 0.9901 2.0180 1.9377 2.1966 2.0439 2.9989 3.2469 3.0324 3.6119 3.8603 4.2634 3.9654 3.9534 3.9358 4.2619 3.8063 3.8440 3.9757 3.7043 4.1125 4.3391 3.9143 3.8998 1.0274 1.0024 1.0030 1.0043 1.0034 0.9998 1.0147 1.0137 1.0038 1.0033 1.0288 1.0340 1.0056 0.9905 0.9881 0.9811 0.9888 0.9921 0.9901 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.9777 1.0011 0.9399 1.2812 0.9198 1.9696 0.8785 1.8626 1.2197 1.1176 0.9279 1.2341 1.5785 0.9470 0.8658 0.9223 0.9351 0.9227 1.0029 0.9916 0.9833 0.9836 0.9963 0.9970 0.9823 0.9926 0.9840 0.9940 1.0270 1.4561 1.4359 0.8905 1.3707 0.9777 1.3746 0.9779 0.9894 0.9682 0.9647 0.9790 0.9813 0.9830 0 9 1 20 1 21 2 19 2 37 3 19 4 7 4 13 5 9 5 13 5 32 6 14 6 18 7 8 7 9 7 10 8 11 8 12 8 22 10 23 10 24 10 25 11 26 11 27 11 28 12 29 12 30 12 31 13 14 14 15 15 16 15 19 16 17 16 33 17 18 17 20 18 34 20 35 20 36 21 38 21 39 21 40 -0.020166256 -1048.371480587213 4.37655 -7.38473 -3.00818 -2.67065 2.69451 0.02387 4.32506 -3.29236 1.03270 3.18059 8.08442