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 41 42 43 44 O O O O N 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 H H H H H H 1 1 1 1 2 2 3 3 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 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3048,1.5603,1.253;-.1683,2.7749,-.5714;2.3854,1.2152,-1.7193;2.264,-.7569,2.3894;2.2587,.5557,.4837;2.9066,-1.5516,.326;-3.1639,2.1216,.0866;-2.6285,1.0605,-.8074;-1.8623,1.4321,.4588;-4.3288,1.7911,.9893;-3.174,3.5526,-.3916;-3.2292,-.2929,-.9215;-.5262,2.0195,.2973;-2.5209,-1.4169,-1.0581;-3.1845,-2.7552,-1.1618;-1.0206,-1.4375,-1.0835;1.7016,1.727,1.0915;2.4938,.3807,-.8577;2.4575,-.6305,1.2023;2.9136,-1.0574,-1.0257;3.0807,-2.9431,.6554;1.9181,-3.7529,.2949;.9589,-4.4071,-.0128;-2.1591,1.4359,-1.7145;-1.9385,.7202,1.2724;-4.2901,.7699,1.3694;-4.3492,2.4621,1.8502;-5.2745,1.9115,.4567;-3.0384,4.2467,.4401;-2.4081,3.7634,-1.1341;-4.1403,3.7756,-.8489;-4.3139,-.3565,-.9039;-4.2692,-2.6865,-1.0791;-2.9481,-3.2398,-2.1128;-2.8285,-3.4287,-.3769;-.6211,-1.7193,-.1052;-.6553,-2.1809,-1.7951;-.5842,-.477,-1.3549;1.9537,2.5984,.4908;2.118,1.8513,2.0875;2.1972,-1.581,-1.6665;3.9008,-1.123,-1.4892;3.2812,-3.0316,1.7236;3.9659,-3.322,.1406;.1051,-4.9891,-.2798; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 2026.1350370467 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 1.429e-05 Time for diagonalization 0.661 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.691 sec Total time needed 1.359 sec 8 8 8 8 7 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 1 1 1 1 1 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3048,1.5603,1.253;-.1683,2.7749,-.5714;2.3854,1.2152,-1.7193;2.264,-.7569,2.3894;2.2587,.5557,.4837;2.9066,-1.5516,.326;-3.1639,2.1216,.0866;-2.6285,1.0605,-.8074;-1.8623,1.4321,.4588;-4.3288,1.7911,.9893;-3.174,3.5526,-.3916;-3.2292,-.2929,-.9215;-.5262,2.0195,.2973;-2.5209,-1.4169,-1.0581;-3.1845,-2.7552,-1.1618;-1.0206,-1.4375,-1.0835;1.7016,1.727,1.0915;2.4938,.3807,-.8577;2.4575,-.6305,1.2023;2.9136,-1.0574,-1.0257;3.0807,-2.9431,.6554;1.9181,-3.7529,.2949;.9589,-4.4071,-.0128;-2.1591,1.4359,-1.7145;-1.9385,.7202,1.2724;-4.2901,.7699,1.3694;-4.3492,2.4621,1.8502;-5.2745,1.9115,.4567;-3.0384,4.2467,.4401;-2.4081,3.7634,-1.1341;-4.1403,3.7756,-.8489;-4.3139,-.3565,-.9039;-4.2692,-2.6866,-1.0791;-2.9481,-3.2398,-2.1128;-2.8285,-3.4287,-.3769;-.6211,-1.7193,-.1052;-.6553,-2.1809,-1.7951;-.5842,-.477,-1.3549;1.9537,2.5984,.4908;2.118,1.8513,2.0875;2.1972,-1.581,-1.6665;3.9008,-1.123,-1.4892;3.2812,-3.0316,1.7236;3.9659,-3.322,.1406;.1051,-4.9891,-.2798; 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" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3048,1.5603,1.253;-.1683,2.7749,-.5714;2.3854,1.2152,-1.7193;2.264,-.7569,2.3894;2.2587,.5557,.4837;2.9066,-1.5516,.326;-3.1639,2.1216,.0866;-2.6285,1.0605,-.8074;-1.8623,1.4321,.4588;-4.3288,1.7911,.9893;-3.174,3.5526,-.3916;-3.2292,-.2929,-.9215;-.5262,2.0195,.2973;-2.5209,-1.4169,-1.0581;-3.1845,-2.7552,-1.1618;-1.0206,-1.4375,-1.0835;1.7016,1.727,1.0915;2.4938,.3807,-.8577;2.4575,-.6305,1.2023;2.9136,-1.0574,-1.0257;3.0807,-2.9431,.6554;1.9181,-3.7529,.2949;.9589,-4.4071,-.0128;-2.1591,1.4359,-1.7145;-1.9385,.7202,1.2724;-4.2901,.7699,1.3694;-4.3492,2.4621,1.8502;-5.2745,1.9115,.4567;-3.0384,4.2467,.4401;-2.4081,3.7634,-1.1341;-4.1403,3.7756,-.8489;-4.3139,-.3565,-.9039;-4.2692,-2.6865,-1.0791;-2.9481,-3.2398,-2.1128;-2.8285,-3.4287,-.3769;-.6211,-1.7193,-.1052;-.6553,-2.1809,-1.7951;-.5842,-.477,-1.3549;1.9537,2.5984,.4908;2.118,1.8513,2.0875;2.1972,-1.581,-1.6665;3.9008,-1.123,-1.4892;3.2812,-3.0316,1.7236;3.9659,-3.322,.1406;.1051,-4.9891,-.2798; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2719 GEPOL Volume 2228.4122 GEPOL Surface-area 1325.5209 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -1071.54525941 2026.13503705 -3097.68029646 -5484.56278707 2386.88249062 -0.04358200 -2138.41587795 1066.87061854 2.00438164 85.000137413308 85.000137413308 170.000274826616 -102.623508747382 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7791 -523.3372 -523.0918 -523.0584 -394.1549 -393.8403 -283.7503 -283.4236 -283.3521 -282.3743 -281.5061 -281.1383 -280.2880 -280.0759 -279.9496 -279.9435 -279.7902 -279.7755 -279.2584 -279.1929 -279.1903 -279.1892 -279.1139 -33.8174 -33.0632 -32.2542 -31.2588 -30.3597 -28.9056 -27.3669 -25.2300 -25.1529 -23.9344 -23.4704 -23.0493 -22.5738 -22.0208 -21.8153 -21.7313 -20.6705 -20.3703 -19.1857 -18.4361 -18.0254 -17.7697 -17.5661 -17.1304 -16.8547 -16.6603 -16.3819 -16.1707 -15.8406 -15.6248 -15.5180 -15.3674 -15.1767 -15.0449 -14.7149 -14.6525 -14.4645 -14.3021 -14.2321 -14.0602 -13.8072 -13.6281 -13.4600 -13.1066 -12.9619 -12.8285 -12.5933 -12.5107 -12.3656 -12.0250 -11.7289 -11.5310 -11.1418 -10.7974 -10.7049 -10.5336 -10.4078 -10.3482 -10.2575 -10.0601 -9.7534 -8.6954 1.5698 1.9131 2.5995 2.7566 2.9126 3.0948 3.4186 3.6511 3.7366 4.0156 4.0901 4.3216 4.4314 4.5908 4.6932 4.9715 5.0321 5.0763 5.1296 5.1877 5.3425 5.4053 5.5071 5.6399 5.7079 5.8319 5.9012 6.2621 6.2980 6.3256 6.4682 6.5852 6.6986 6.8131 6.9872 6.9910 7.2565 7.3972 7.5078 7.5491 7.7975 7.8709 7.9553 8.0095 8.0898 8.2106 8.3643 8.4446 8.6483 8.7805 8.9099 9.1379 9.2437 9.3960 9.6432 9.7297 9.8745 10.0276 10.0918 10.1800 10.3923 10.5560 10.7120 10.7333 10.7723 10.8151 11.0801 11.1494 11.4143 11.6370 11.6605 11.8355 11.9123 12.0842 12.2155 12.2678 12.3972 12.4928 12.6609 12.7777 12.8957 12.9910 13.0946 13.1377 13.2526 13.2925 13.4150 13.5251 13.5956 13.6799 13.7558 13.9009 13.9705 14.1340 14.1602 14.2399 14.3431 14.5102 14.6194 14.6964 14.8308 14.9185 15.0066 15.1538 15.1919 15.3702 15.4432 15.5661 15.6029 15.7082 15.8352 15.9420 16.1121 16.1222 16.1914 16.3577 16.5633 16.5986 16.8734 16.9124 16.9462 17.1852 17.3098 17.3868 17.4757 17.4830 17.5967 17.7390 17.8219 17.8944 18.1088 18.3410 18.4464 18.5043 18.5837 18.7871 18.9146 19.2917 19.3471 19.4944 19.6024 19.8230 19.9802 20.2899 20.4555 20.5020 20.5908 20.7354 20.8842 21.1908 21.3079 21.5822 21.6485 21.7650 22.0929 22.1885 22.2140 22.4728 22.5470 22.7800 22.9203 23.3131 23.6628 23.7659 23.8481 23.9759 24.1060 24.6075 24.7585 25.0445 25.1197 25.2426 25.4437 25.5254 25.6524 25.7581 26.2032 26.3085 26.4434 26.5416 26.6959 26.8990 27.1240 27.1707 27.4048 27.5566 27.7020 27.8708 28.0673 28.1161 28.3463 28.4737 28.5114 28.7434 28.8069 29.0351 29.1473 29.1942 29.5272 29.6586 29.8051 29.8335 29.9258 30.1252 30.1590 30.4644 30.5556 30.6985 30.7695 30.9469 31.0502 31.1136 31.1598 31.3666 31.6608 31.8520 32.0153 32.1158 32.2492 32.3576 32.4835 32.6643 32.7816 32.8593 33.0111 33.1185 33.2667 33.4562 33.5709 33.7401 33.8406 33.9858 34.1710 34.2039 34.4181 34.6389 34.8897 35.0024 35.2190 35.3392 35.5800 35.7108 35.8549 36.1198 36.1882 36.3567 36.5483 36.7144 36.7712 36.8654 37.0625 37.2929 37.3693 37.5179 37.5717 38.0390 38.1378 38.1730 38.3328 38.6748 38.9128 39.0690 39.2423 39.3943 39.5250 39.6083 39.8395 40.0109 40.3284 40.4123 40.5206 40.6929 40.7964 40.9528 41.3017 41.5412 41.5843 41.8001 41.9759 42.0998 42.1947 42.3120 42.4893 42.5571 42.7606 42.8231 42.8873 43.1766 43.2663 43.3989 43.4217 43.5441 43.7293 43.9020 43.9590 44.0711 44.1987 44.4087 44.4794 44.5367 44.5912 44.8079 44.9008 44.9771 45.0684 45.3036 45.5341 45.5877 45.7204 45.9225 46.0183 46.2667 46.3438 46.6255 46.8362 47.0044 47.0440 47.2665 47.3205 47.4399 47.8224 47.9306 48.0768 48.3972 48.4391 48.6851 48.7930 48.9175 48.9809 49.2524 49.2994 49.7532 49.8011 50.0741 50.2727 50.9176 51.1909 51.4233 51.5753 51.9845 52.1437 52.5567 52.6221 52.7700 52.9344 53.0901 53.7130 53.9018 54.0129 54.5416 54.5912 54.9519 55.1134 55.2793 55.6008 55.8427 56.2798 56.5170 56.8759 57.3450 57.6637 57.7076 57.9853 58.1946 58.3788 58.9764 59.2497 59.3046 59.5646 59.6180 60.1341 60.3882 60.6246 61.2342 61.4438 61.6633 61.8473 62.0162 62.2459 62.4116 62.7791 63.0658 63.2903 63.4244 63.5969 64.0130 64.2927 64.5761 64.8726 65.1679 65.5038 65.7100 65.8238 66.1387 66.3660 66.5292 66.9629 67.4693 67.8486 68.3502 68.5251 68.9623 69.2844 69.6920 69.8430 70.1881 70.4073 70.8521 70.9827 71.2982 71.3229 71.4900 71.6650 71.8768 72.1068 72.2682 72.4222 72.8508 73.0717 73.3135 73.4723 73.7018 73.8294 73.9459 74.1363 74.3258 74.6210 74.8809 74.9407 75.1866 75.4365 75.6175 75.8663 75.9822 76.1698 76.3764 76.8213 77.0620 77.1535 77.2283 77.3720 77.5299 77.6799 77.7783 77.8719 78.2101 78.5065 78.6753 78.8286 78.9564 79.1190 79.2779 79.3501 79.4582 79.5329 79.6658 79.7197 80.0118 80.1603 80.3728 80.7404 80.9967 81.1004 81.3298 81.4379 81.4740 81.6280 81.7367 81.8257 81.9355 82.1101 82.2921 82.3111 82.3775 82.5550 82.8515 83.0443 83.1094 83.2375 83.3776 83.4736 83.4939 83.7187 83.8899 84.0402 84.1528 84.3241 84.4563 84.5276 84.6462 84.7822 84.9002 85.0816 85.1570 85.4704 85.5518 85.7079 85.8378 86.0022 86.1019 86.2146 86.4537 86.5212 86.7026 86.8106 86.8608 87.0285 87.0794 87.1519 87.3734 87.4623 87.5260 87.6904 87.8775 88.1797 88.2193 88.3805 88.6783 88.7968 89.0495 89.1251 89.2264 89.3270 89.5096 89.6398 89.7833 90.0947 90.1979 90.2939 90.4283 90.7207 90.9628 91.2432 91.3458 91.6655 91.7633 91.8339 91.9916 92.1963 92.3313 92.3980 92.5519 92.7568 92.8441 93.0333 93.1468 93.3722 93.4244 93.5586 93.7172 93.9526 94.1376 94.1856 94.3672 94.4677 94.7227 94.8859 94.9269 95.1456 95.4357 95.4951 95.6574 95.7845 95.9869 96.0633 96.2582 96.5401 96.6188 96.9027 97.0677 97.2299 97.3550 97.4386 97.4477 97.8442 97.8939 98.0538 98.3176 98.6297 98.6495 98.8269 98.9232 99.0418 99.1713 99.2969 99.4980 99.6330 99.8371 99.9369 100.0889 100.4542 100.7563 100.8888 100.9500 101.1481 101.2658 101.5426 101.7603 101.7727 101.9943 102.0686 102.2818 102.3586 102.5350 102.8080 102.9080 102.9878 103.0263 103.2021 103.4003 103.7798 103.9940 104.0394 104.2360 104.5128 104.6955 104.7250 105.0593 105.5081 105.6030 105.9953 106.1449 106.4882 106.5746 106.7920 106.8641 107.3291 107.5558 107.7289 108.0226 108.0466 108.2355 108.3297 108.6605 108.7866 108.9238 109.0942 109.2947 109.3735 109.6141 109.8920 110.0742 110.2993 110.4193 110.5760 110.7506 110.8728 111.1766 111.1991 111.3856 111.4854 111.7438 111.9737 112.0241 112.1576 112.4793 112.5432 112.7351 112.9199 113.2122 113.2665 113.3740 113.5831 113.7168 113.8577 113.9888 114.2814 114.5246 114.6105 114.8489 115.0864 115.1722 115.3902 115.5837 115.6452 115.8397 116.0347 116.1218 116.3796 116.4641 116.6305 116.6539 116.7838 116.9515 117.0799 117.1652 117.3306 117.4568 117.6815 117.9179 117.9922 118.1962 118.4056 118.6274 119.0250 119.1925 119.2869 119.3863 119.6596 119.6866 119.8320 120.1486 120.3804 120.6673 120.8491 120.9760 121.3316 121.5559 121.6591 121.9705 122.2063 122.6382 122.9751 123.1497 123.2959 123.7401 124.0084 124.4205 124.4769 124.7712 125.1524 125.3221 125.8679 126.1119 126.3925 126.4667 126.7898 126.9391 127.3739 127.6187 127.7160 127.8603 128.4084 128.8950 129.1057 129.1596 129.1835 129.3442 129.7310 129.9618 130.0194 130.1723 130.5661 130.9662 131.1912 131.2661 131.5964 131.8173 131.9778 132.5008 132.5163 132.9711 133.2018 133.4186 133.7974 133.8791 134.0099 134.1878 134.8616 134.9386 135.2679 135.6015 135.7894 135.8298 136.2290 136.4371 136.9901 137.9138 138.0903 138.4748 138.8281 139.1360 139.2045 139.2861 139.5366 139.6817 140.1072 140.2760 140.6240 140.8951 141.1966 141.4310 141.6376 141.8334 142.0693 142.1937 142.4119 142.7314 142.8823 143.0285 143.1782 143.2076 143.4864 143.7438 143.8608 144.1170 144.3555 144.4154 144.7293 144.9851 145.1740 145.2788 145.5160 145.6778 145.7789 145.7967 146.1481 146.3367 146.4223 146.5588 147.1922 147.2332 147.3851 147.5509 147.8143 147.9251 148.3958 148.7074 148.7938 149.0144 149.2581 149.4221 149.8084 149.8465 149.9261 149.9849 150.2361 150.5872 150.8675 150.9586 151.1192 151.3564 151.4384 151.5633 151.6948 151.8733 151.8978 152.2932 152.4353 152.7068 153.1515 153.2911 153.7296 153.8354 153.9400 154.1955 154.5568 154.8042 154.9717 155.1865 155.4166 156.3019 156.7288 157.0662 157.2372 157.5196 157.7305 158.0517 158.4073 158.5452 159.0692 159.2607 159.6592 159.7973 159.8715 160.1168 160.3914 160.5030 161.0853 161.5807 161.9443 162.1589 162.6384 164.3426 164.7348 165.5766 166.0897 166.7188 168.1524 169.1374 169.7007 171.3554 172.3701 172.4244 172.9419 173.5764 176.0947 176.2240 176.4920 176.9717 178.5937 179.2462 179.8645 180.9946 182.3199 183.0981 185.4724 186.5298 187.8485 188.1316 188.6295 189.3932 191.9911 192.7683 194.3763 195.4448 195.6623 196.3103 196.8569 198.8348 200.5622 204.3942 206.6106 621.2752 626.0669 632.1765 635.0874 635.6480 639.5913 640.0038 642.3717 642.7609 643.5865 644.8853 645.7760 647.8410 649.1995 649.8146 650.7722 652.3451 902.9755 905.7139 1199.5047 1199.9814 1201.0705 1210.0516 -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 O O O O N 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 H H H H H H -0.281071 -0.450335 -0.438203 -0.483530 -0.104714 -0.150008 0.167241 -0.009757 -0.100044 -0.285224 -0.283409 -0.311537 0.364091 0.034303 -0.234213 -0.284392 0.065412 0.271184 0.373376 -0.015051 -0.046290 -0.398146 0.035825 0.105602 0.091935 0.092815 0.097867 0.098718 0.098989 0.094272 0.093071 0.120337 0.090501 0.096860 0.092975 0.104347 0.104563 0.090441 0.133364 0.139978 0.130428 0.135157 0.132405 0.139834 0.280032 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 O O O O N 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 H H H H H H 8.2811 8.4503 8.4382 8.4835 7.1047 7.1500 5.8328 6.0098 6.1000 6.2852 6.2834 6.3115 5.6359 5.9657 6.2342 6.2844 5.9346 5.7288 5.6266 6.0151 6.0463 6.3981 5.9642 0.8944 0.9081 0.9072 0.9021 0.9013 0.9010 0.9057 0.9069 0.8797 0.9095 0.9031 0.9070 0.8957 0.8954 0.9096 0.8666 0.8600 0.8696 0.8648 0.8676 0.8602 0.7200 8.0000 8.0000 8.0000 8.0000 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 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2811 -0.4503 -0.4382 -0.4835 -0.1047 -0.1500 0.1672 -0.0098 -0.1000 -0.2852 -0.2834 -0.3115 0.3641 0.0343 -0.2342 -0.2844 0.0654 0.2712 0.3734 -0.0151 -0.0463 -0.3981 0.0358 0.1056 0.0919 0.0928 0.0979 0.0987 0.0990 0.0943 0.0931 0.1203 0.0905 0.0969 0.0930 0.1043 0.1046 0.0904 0.1334 0.1400 0.1304 0.1352 0.1324 0.1398 0.2800 2.1002 2.0547 2.0734 2.0406 3.0984 3.1766 3.6927 3.8141 3.8026 3.9090 3.8859 3.9075 4.1730 3.6920 3.9355 3.9557 3.9111 4.1891 4.3184 3.8966 3.8904 3.7291 3.6152 1.0235 1.0336 1.0014 1.0032 0.9999 0.9991 1.0192 1.0009 1.0041 1.0072 0.9961 0.9962 0.9922 0.9974 1.0136 1.0198 1.0027 0.9973 1.0097 1.0048 0.9862 0.9522 2.1002 2.0547 2.0734 2.0406 3.0984 3.1766 3.6927 3.8141 3.8026 3.9090 3.8859 3.9075 4.1730 3.6920 3.9355 3.9557 3.9111 4.1891 4.3184 3.8966 3.8904 3.7291 3.6152 1.0235 1.0336 1.0014 1.0032 0.9999 0.9991 1.0192 1.0009 1.0041 1.0072 0.9961 0.9962 0.9922 0.9974 1.0136 1.0198 1.0027 0.9973 1.0097 1.0048 0.9862 0.9522 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1447 0.9048 1.9083 1.9772 1.9153 0.9322 1.1317 1.0581 1.2669 0.9400 0.9010 0.9581 0.8787 0.9235 0.9329 0.8674 0.9606 1.0104 1.0238 1.0222 0.9923 0.9906 0.9969 0.9954 0.9889 0.9895 1.8625 0.9990 0.9560 0.9590 0.9975 0.9860 0.9804 0.9741 0.9836 0.9951 0.9884 0.9741 0.9820 0.9740 0.9626 1.0540 -0.1068 0.9947 0.9955 2.7174 0.9540 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 22 20 42 20 43 21 22 22 44 -0.025042797 -1071.570302206133 -24.63188 24.86513 0.23325 -4.42976 2.34280 -2.08696 -4.75563 4.60936 -0.14627 2.10504 5.35060