Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C 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 H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.468,-.2262,.3437;-1.3134,-.3602,2.4084;3.8874,-.8628,-1.0673;-3.1607,1.0145,-.4324;-3.1861,-.4256,-.811;-2.8026,-.0282,.6161;-2.1205,1.9493,-1.0003;-4.4888,1.6987,-.2042;-2.2402,-1.0337,-1.7773;-1.471,-.2153,1.2169;-1.9994,-2.3453,-1.8437;.869,-.4433,.7941;-1.0826,-2.9257,-2.8751;-2.6274,-3.3132,-.8799;1.6408,-1.2589,-.2346;1.6221,.8601,.903;2.7849,.809,.2366;2.9204,-.4849,-.4417;1.0994,1.9844,1.7139;3.847,1.8657,.1645;4.5317,2.0554,1.4374;5.0842,2.2129,2.493;-4.1778,-.8728,-.8324;-3.5751,-.1962,1.3577;-2.5082,2.4119,-1.9105;-1.9043,2.7549,-.2956;-1.1794,1.4721,-1.2583;-5.2342,1.0184,.2101;-4.3844,2.5378,.4867;-4.8845,2.0905,-1.1436;-1.7535,-.3739,-2.4894;.8592,-.9407,1.7669;1.1015,-1.3109,-1.1842;1.8419,-2.2819,.084;-1.6027,-3.6613,-3.4953;-.668,-2.1634,-3.5351;-.2498,-3.4573,-2.4064;-3.7023,-3.4164,-1.0518;-2.1927,-4.309,-.9691;-2.5044,-2.9923,.157;.9451,1.671,2.7488;.1295,2.3194,1.3384;1.7699,2.8415,1.7142;4.5803,1.5928,-.5981;3.4135,2.8167,-.1562;5.5739,2.3485,3.4312; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1834.5268370433 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 1.444e-05 Time for diagonalization 0.448 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.270 sec Total time needed 0.726 sec 8 8 8 6 6 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 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.468,-.2262,.3437;-1.3134,-.3602,2.4084;3.8874,-.8628,-1.0673;-3.1607,1.0145,-.4324;-3.1861,-.4256,-.811;-2.8026,-.0282,.6161;-2.1205,1.9493,-1.0003;-4.4888,1.6987,-.2042;-2.2402,-1.0337,-1.7773;-1.471,-.2153,1.2169;-1.9994,-2.3453,-1.8437;.869,-.4433,.7941;-1.0826,-2.9257,-2.8751;-2.6274,-3.3132,-.8799;1.6408,-1.2589,-.2346;1.6221,.8601,.903;2.7849,.809,.2366;2.9204,-.4849,-.4417;1.0994,1.9844,1.7139;3.847,1.8657,.1645;4.5317,2.0554,1.4374;5.0842,2.2129,2.493;-4.1778,-.8728,-.8324;-3.5751,-.1962,1.3577;-2.5082,2.4119,-1.9105;-1.9043,2.7549,-.2956;-1.1794,1.4721,-1.2583;-5.2342,1.0184,.2101;-4.3844,2.5378,.4867;-4.8845,2.0905,-1.1436;-1.7535,-.3739,-2.4894;.8592,-.9407,1.7669;1.1015,-1.3109,-1.1842;1.8419,-2.2819,.084;-1.6027,-3.6613,-3.4953;-.668,-2.1634,-3.5351;-.2498,-3.4573,-2.4064;-3.7023,-3.4164,-1.0518;-2.1927,-4.309,-.9691;-2.5044,-2.9923,.157;.9451,1.671,2.7488;.1295,2.3194,1.3384;1.7699,2.8415,1.7142;4.5803,1.5928,-.5981;3.4135,2.8167,-.1562;5.5739,2.3485,3.4312; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:-.468,-.2262,.3437;-1.3134,-.3602,2.4084;3.8874,-.8628,-1.0673;-3.1607,1.0145,-.4324;-3.1861,-.4256,-.811;-2.8026,-.0282,.6161;-2.1205,1.9493,-1.0003;-4.4888,1.6987,-.2042;-2.2402,-1.0337,-1.7773;-1.471,-.2153,1.2169;-1.9994,-2.3453,-1.8437;.869,-.4433,.7941;-1.0826,-2.9257,-2.8751;-2.6274,-3.3132,-.8799;1.6408,-1.2589,-.2346;1.6221,.8601,.903;2.7849,.809,.2366;2.9204,-.4849,-.4417;1.0994,1.9844,1.7139;3.847,1.8657,.1645;4.5317,2.0554,1.4374;5.0842,2.2129,2.493;-4.1778,-.8728,-.8324;-3.5751,-.1962,1.3577;-2.5082,2.4119,-1.9105;-1.9043,2.7549,-.2956;-1.1794,1.4721,-1.2583;-5.2342,1.0184,.2101;-4.3844,2.5378,.4867;-4.8845,2.0905,-1.1436;-1.7535,-.3739,-2.4894;.8592,-.9407,1.7669;1.1015,-1.3109,-1.1842;1.8419,-2.2819,.084;-1.6027,-3.6613,-3.4953;-.668,-2.1634,-3.5351;-.2498,-3.4573,-2.4064;-3.7023,-3.4164,-1.0518;-2.1927,-4.309,-.9691;-2.5044,-2.9923,.157;.9451,1.671,2.7488;.1295,2.3194,1.3384;1.7699,2.8415,1.7142;4.5803,1.5928,-.5981;3.4135,2.8167,-.1562;5.5739,2.3485,3.4312; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 2768 GEPOL Volume 2225.1071 GEPOL Surface-area 1321.6912 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -964.16615602 1834.52683704 -2798.69299306 -4953.41270332 2154.71971026 -0.03230545 -1923.92619155 959.76003553 2.00459086 80.999912895169 80.999912895169 161.999825790338 -94.695045014204 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 -524.7487 -523.1369 -522.9896 -283.3934 -282.2282 -281.6327 -280.6888 -280.4327 -280.3102 -280.1149 -279.9987 -279.9855 -279.9632 -279.7972 -279.7060 -279.5781 -279.5038 -279.2181 -279.2078 -279.1988 -279.1864 -279.1812 -33.6917 -31.7657 -31.0984 -27.4005 -27.0278 -25.1578 -25.0931 -23.8821 -23.4147 -23.0730 -22.3798 -22.0164 -21.8208 -21.6347 -21.3739 -20.2427 -18.9717 -18.3555 -18.0253 -17.6112 -17.1400 -17.0059 -16.3152 -16.1395 -15.8456 -15.7580 -15.5272 -15.4176 -15.2254 -15.0233 -14.5934 -14.5698 -14.3595 -14.2453 -14.0668 -13.8708 -13.7378 -13.6691 -13.4252 -13.2638 -13.0589 -13.0156 -12.8714 -12.8298 -12.7485 -12.4292 -12.3100 -12.2448 -11.8972 -11.4154 -11.0744 -10.9570 -10.4626 -10.3714 -10.1473 -9.8366 -9.6325 -9.5653 -8.5562 0.5868 1.9757 2.7101 2.8926 3.0853 3.1853 3.3955 3.4700 3.6776 3.9130 4.1097 4.2777 4.5026 4.6878 4.7270 4.8988 4.9007 5.1007 5.1040 5.2820 5.3101 5.4591 5.5695 5.6827 5.8026 5.8655 6.0232 6.1641 6.2100 6.2932 6.3963 6.4552 6.5597 6.6015 6.6883 6.9463 7.0276 7.2074 7.2930 7.4101 7.5015 7.6330 7.6386 7.8582 8.0080 8.2222 8.4040 8.5018 8.7992 8.9074 9.0407 9.1023 9.1831 9.2935 9.4972 9.5766 9.7149 9.7510 10.0008 10.1565 10.3312 10.4533 10.5813 10.6958 10.7156 10.8659 10.9990 11.1252 11.3454 11.5774 11.6193 11.7544 12.0392 12.1660 12.2353 12.3070 12.3530 12.4653 12.5878 12.6493 12.7054 12.7641 12.9731 13.1238 13.2222 13.2594 13.3965 13.5014 13.5490 13.6912 13.7095 13.8408 13.9188 14.0187 14.0693 14.1894 14.2717 14.3613 14.3882 14.4642 14.5487 14.7294 14.8350 15.0651 15.1018 15.2113 15.2719 15.3845 15.4243 15.4755 15.6603 15.7927 15.9334 16.0341 16.0644 16.1573 16.2898 16.3732 16.4050 16.5784 16.7154 16.7477 16.8920 16.9604 17.0978 17.1274 17.2312 17.3796 17.4774 17.7621 17.8356 17.9725 18.1659 18.2552 18.3083 18.4940 18.6930 18.8321 18.9375 19.2091 19.4191 19.5488 19.6033 19.8948 19.9343 20.0949 20.3193 20.6075 20.6377 20.7614 20.8786 21.1348 21.2962 21.3834 21.5497 21.8376 22.2838 22.3677 22.4078 22.5420 22.7822 23.0920 23.5109 23.7972 23.9457 24.0739 24.2167 24.4664 24.5807 24.7222 24.9876 25.0824 25.2714 25.4497 25.5266 25.6129 25.8802 26.1034 26.2863 26.4486 26.5324 26.7510 26.9586 27.2014 27.3656 27.4698 27.5257 27.6113 27.8098 27.9584 28.0190 28.1757 28.3588 28.4458 28.5492 28.7134 28.7854 28.9115 29.1365 29.3031 29.3917 29.5339 29.7488 29.8947 29.9344 30.0691 30.1893 30.2730 30.3787 30.4759 30.5623 30.8833 30.9409 31.1682 31.2933 31.4659 31.5934 31.6813 31.8254 32.0295 32.1497 32.3403 32.4185 32.5736 32.6579 32.9205 33.0334 33.1433 33.1614 33.4291 33.4967 33.8103 33.9091 34.0052 34.1834 34.3630 34.4164 34.6280 34.6909 34.9183 35.1029 35.1868 35.2622 35.6004 35.7297 35.9113 36.0427 36.1737 36.3991 36.6072 36.6586 36.8943 37.0949 37.1485 37.3889 37.4345 37.6327 37.7051 37.9691 38.1867 38.2762 38.3371 38.5296 38.6044 38.7595 39.0448 39.1802 39.3559 39.4190 39.5335 39.8371 39.8973 40.2631 40.3267 40.6278 40.7174 40.7879 40.9165 40.9670 41.2158 41.3199 41.5177 41.5368 41.7636 41.8409 42.0775 42.1937 42.2995 42.4684 42.5261 42.7160 42.8376 43.0104 43.0575 43.1568 43.2509 43.4379 43.5024 43.6437 43.7829 43.8499 43.9661 44.0902 44.1512 44.2346 44.3999 44.5925 44.7256 44.8892 44.9312 45.0265 45.2848 45.4501 45.5346 45.6802 45.7638 45.9693 46.1357 46.4188 46.4883 46.5713 46.9344 47.0630 47.1624 47.4561 47.6728 47.7511 47.9075 48.1175 48.3896 48.6125 48.7560 48.9214 49.1638 49.4560 49.6333 50.0912 50.2188 50.2471 50.7348 50.8343 50.9182 51.4462 51.6408 51.9947 52.0433 52.2109 52.5133 52.6154 52.9659 53.2261 53.5657 53.7807 54.1367 54.5019 54.8667 54.9285 55.4548 55.7713 56.0315 56.2184 56.2899 56.5904 56.9476 57.4895 57.7349 57.8748 58.1963 58.3739 58.6523 58.9955 59.1722 59.3863 59.7133 59.9292 60.2371 60.5969 61.0634 61.3023 61.5763 61.6683 61.9438 62.2208 62.7317 63.1770 63.3103 63.5491 63.7008 63.8608 64.0154 64.5260 64.7045 64.9906 65.3368 65.6331 65.7564 66.0304 66.4281 66.6220 67.2300 67.5401 68.0703 68.1117 68.4328 68.5882 69.2782 69.3830 70.0186 70.3212 70.6596 70.9567 71.0778 71.2036 71.2755 71.4341 71.7463 71.8583 72.1348 72.2585 72.4804 72.6479 72.8056 73.0565 73.3657 73.5871 73.6905 73.9771 74.0724 74.1919 74.3228 74.4557 74.6207 74.8840 74.9953 75.2918 75.4273 75.7047 75.8994 76.0653 76.2975 76.5319 76.7011 76.9924 77.1440 77.3454 77.6252 77.8241 77.9020 78.1618 78.1898 78.3195 78.5157 78.6486 78.6919 78.9198 79.2363 79.3067 79.4214 79.5798 79.7298 79.8597 79.9929 80.1861 80.3577 80.4217 80.5329 80.5951 80.7245 80.8485 80.9954 81.1149 81.1669 81.3375 81.7974 81.8336 81.9125 82.0213 82.1495 82.5189 82.6297 82.6684 82.8848 82.9102 82.9411 83.0579 83.1532 83.3018 83.6140 83.7370 83.8762 83.9089 84.1335 84.2832 84.4330 84.4909 84.5425 84.6896 84.7995 84.8346 85.2310 85.4107 85.4796 85.5844 85.7187 85.7957 86.0044 86.1755 86.3339 86.4360 86.4802 86.7289 86.8613 87.0663 87.3022 87.3799 87.5898 87.6654 87.8045 87.9633 88.0154 88.3510 88.4496 88.5257 88.6758 88.8098 88.9726 89.0136 89.2434 89.3435 89.6471 89.6688 89.9452 90.0174 90.3214 90.4420 90.5842 90.6852 90.8127 90.8953 91.1812 91.3837 91.4801 91.6952 91.8018 91.8707 92.1833 92.4307 92.5725 92.6752 92.7921 93.1014 93.2414 93.5507 93.6370 93.7597 93.8163 93.9172 94.0807 94.1370 94.2169 94.3839 94.5728 94.7762 94.7971 94.9227 95.0810 95.1697 95.2805 95.3571 95.5398 95.6943 95.9322 96.0526 96.1473 96.2548 96.4806 96.5862 96.7527 96.9193 97.1986 97.3230 97.3919 97.5078 97.7048 97.8616 98.1058 98.3553 98.5265 98.6524 98.8543 98.9438 99.0625 99.4061 99.5783 99.5894 99.7804 99.9005 100.1201 100.1694 100.2656 100.3142 100.4306 100.7282 100.9377 101.0341 101.2004 101.3023 101.5147 101.7195 101.7769 102.1297 102.3628 102.5887 102.6795 103.0270 103.1734 103.2433 103.4363 103.6967 103.8861 103.9681 104.3517 104.4504 104.9039 104.9330 105.3347 105.4417 105.5483 105.6230 105.7078 106.0740 106.3731 106.5368 106.8609 107.0314 107.1678 107.3715 107.5989 107.7062 107.9394 107.9829 108.1186 108.5212 108.5907 108.7864 108.8316 108.9873 109.1693 109.3892 109.5144 109.7723 109.8125 109.9904 110.0599 110.3828 110.5361 110.6071 110.9202 111.1505 111.2269 111.3746 111.5047 111.6166 111.6566 111.8719 111.9503 112.1770 112.4516 112.5041 112.5818 112.9153 112.9708 113.0916 113.1796 113.3950 113.6446 113.7611 113.8682 114.2035 114.2465 114.4785 114.5736 114.7744 114.7868 115.0248 115.1427 115.2211 115.4466 115.6548 115.7645 116.0250 116.1048 116.3345 116.4381 116.5677 116.7557 116.8224 116.9800 117.1326 117.1744 117.3076 117.4749 117.7929 117.9709 118.1999 118.2170 118.3505 118.4130 118.6113 118.7358 119.2823 119.3313 119.4216 119.5905 119.6776 119.7712 120.0855 120.2207 120.4798 120.7049 120.8896 120.9897 121.1547 121.4296 121.5382 122.0019 122.3693 122.5104 122.6821 122.8962 123.0733 123.3796 123.4820 123.6031 123.8727 124.1937 124.3363 124.4674 124.7282 124.9165 124.9748 125.3667 125.8909 125.9199 126.3031 126.7983 126.8371 127.0686 127.4668 127.7181 128.1563 128.2748 128.4472 128.9561 129.3364 129.6703 129.7949 130.1660 130.2873 130.6100 130.6659 130.8661 130.9760 131.1854 131.3575 131.5051 131.8188 132.0473 132.1749 132.3305 133.0754 133.1773 133.3627 133.6108 133.8093 134.1479 134.2878 134.4651 134.6654 134.9535 135.2433 135.6379 135.7181 136.1026 136.5594 137.4404 137.8359 137.8946 138.0460 138.2686 138.5883 138.7857 139.2655 139.5164 139.8144 140.3217 140.5993 140.7106 141.1624 141.2081 141.3331 141.6362 141.8498 141.9471 142.1682 142.3992 142.7726 143.1327 143.2157 143.3381 143.5809 143.7310 143.8140 143.9788 144.1695 144.7482 144.7825 145.0903 145.2345 145.2847 145.3647 145.6031 145.7155 146.0866 146.1750 146.3930 146.6982 146.9916 147.1789 147.3532 147.7376 147.8488 148.0735 148.2372 148.3848 148.9136 148.9337 149.1578 149.3262 149.4098 149.6712 149.7739 149.8446 150.1478 150.1951 150.5830 150.7053 150.9525 151.2559 151.4210 151.5567 151.6742 151.7896 152.0170 152.5773 152.6933 152.9876 153.5959 153.6773 153.7934 153.9401 154.2915 154.9514 155.4497 155.5797 155.9305 156.2539 156.9126 157.1042 157.3260 157.6428 157.8395 158.0166 158.2676 158.5123 158.8793 159.0082 159.1032 159.2006 159.4076 159.9215 160.1260 160.2581 160.9539 161.1243 161.3663 161.5969 162.3387 165.8993 166.7612 168.9428 169.0597 171.6850 172.7713 173.2088 176.0608 176.7916 177.2888 177.9901 180.0041 182.1992 182.2833 185.5413 186.7220 188.1373 188.3804 188.7210 194.4563 194.7127 195.1509 196.0383 196.7908 199.1151 206.1283 209.0993 614.6037 623.4706 625.6936 633.1693 634.1057 635.3697 639.2600 640.1368 640.4635 643.7419 643.8020 644.0996 644.8983 645.3368 648.0004 648.5682 650.3832 650.9256 651.4685 1198.8508 1199.9263 1214.5050 -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 45 O O O C C 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 H H -0.258691 -0.472158 -0.445730 0.132700 -0.036507 -0.128507 -0.314650 -0.265938 -0.223229 0.399798 -0.045068 0.193115 -0.240434 -0.272416 -0.121496 -0.007938 -0.096089 0.294782 -0.246448 -0.114295 -0.459276 0.052566 0.114008 0.092032 0.106977 0.103864 0.090206 0.086419 0.096389 0.093548 0.123697 0.111560 0.094229 0.102829 0.111631 0.090372 0.093887 0.103972 0.096155 0.097183 0.119326 0.116917 0.097950 0.111205 0.134468 0.287086 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 O O O C C 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 H H 8.2587 8.4722 8.4457 5.8673 6.0365 6.1285 6.3146 6.2659 6.2232 5.6002 6.0451 5.8069 6.2404 6.2724 6.1215 6.0079 6.0961 5.7052 6.2464 6.1143 6.4593 5.9474 0.8860 0.9080 0.8930 0.8961 0.9098 0.9136 0.9036 0.9065 0.8763 0.8884 0.9058 0.8972 0.8884 0.9096 0.9061 0.8960 0.9038 0.9028 0.8807 0.8831 0.9020 0.8888 0.8655 0.7129 8.0000 8.0000 8.0000 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 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2587 -0.4722 -0.4457 0.1327 -0.0365 -0.1285 -0.3146 -0.2659 -0.2232 0.3998 -0.0451 0.1931 -0.2404 -0.2724 -0.1215 -0.0079 -0.0961 0.2948 -0.2464 -0.1143 -0.4593 0.0526 0.1140 0.0920 0.1070 0.1039 0.0902 0.0864 0.0964 0.0935 0.1237 0.1116 0.0942 0.1028 0.1116 0.0904 0.0939 0.1040 0.0962 0.0972 0.1193 0.1169 0.0980 0.1112 0.1345 0.2871 2.0977 2.0282 2.0635 3.7451 3.8013 3.8686 3.9027 3.9020 3.7698 4.1306 3.6945 3.7836 3.9139 3.9491 3.9017 3.7038 3.5126 4.0795 3.9455 3.8822 3.8265 3.5282 1.0014 1.0291 1.0016 0.9979 1.0114 1.0061 1.0015 1.0023 1.0002 1.0331 1.0328 1.0230 0.9953 1.0063 0.9928 0.9976 1.0054 0.9984 1.0036 0.9975 1.0041 1.0197 0.9879 0.9468 2.0977 2.0282 2.0635 3.7451 3.8013 3.8686 3.9027 3.9020 3.7698 4.1306 3.6945 3.7836 3.9139 3.9491 3.9017 3.7038 3.5126 4.0795 3.9455 3.8822 3.8265 3.5282 1.0014 1.0291 1.0016 0.9979 1.0114 1.0061 1.0015 1.0023 1.0002 1.0331 1.0328 1.0230 0.9953 1.0063 0.9928 0.9976 1.0054 0.9984 1.0036 0.9975 1.0041 1.0197 0.9879 0.9468 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1669 0.8286 1.8602 2.0183 0.9591 0.8976 0.9172 0.9359 0.8990 0.9360 1.0007 1.0230 1.0150 0.9911 0.9958 1.0008 0.9846 0.9928 0.9938 1.8274 1.0038 0.9515 0.9658 0.9273 0.9839 0.9674 0.9810 1.0022 0.9848 0.9873 1.0032 0.9835 1.0234 0.9755 0.9727 1.6613 0.9466 0.9896 0.9079 0.9801 0.9665 1.0024 1.1372 -0.1417 0.9883 0.9949 2.6667 0.9363 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.024858325 -964.191014342895 -19.30996 17.44354 -1.86642 -0.14925 0.92120 0.77195 -8.09176 7.68007 -0.41169 2.06129 5.23937