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:.873,1.2028,-.3978;2.0816,2.8691,-1.2426;-1.3,2.2486,2.0283;-1.8299,-.3352,-1.6866;-1.3716,1.1965,-.0132;-2.8073,-.4281,.3991;3.3644,.0276,.7684;3.2814,-.544,-.6109;3.2176,.967,-.4193;4.7307,.0657,1.4157;2.254,-.1721,1.774;2.1225,-1.3084,-1.1448;2.0261,1.7763,-.7259;1.717,-2.507,-.7193;.5527,-3.1998,-1.361;2.3639,-3.2609,.401;-.3305,1.9062,-.6742;-1.7403,1.4033,1.292;-2.0053,.0744,-.5618;-2.7945,.3725,1.5971;-3.7802,-1.4651,.1675;-5.1276,-.9235,-.0032;-6.2267,-.4516,-.1114;4.2381,-.8509,-1.0293;4.1191,1.5032,-.6924;4.7863,.8626,2.1605;4.9407,-.8775,1.9252;5.5273,.2342,.6896;2.5544,-.9429,2.486;2.0716,.7391,2.3474;1.3134,-.4898,1.3339;1.6012,-.87,-1.9911;.8472,-4.1686,-1.773;-.2324,-3.4028,-.627;.1143,-2.6105,-2.166;1.6539,-3.4474,1.2109;2.6959,-4.2434,.0539;3.2291,-2.7505,.8206;-.2942,2.9258,-.293;-.5257,1.9316,-1.7459;-2.5223,-.2079,2.4816;-3.7556,.8609,1.7866;-3.769,-2.1611,1.0092;-3.4867,-2.0368,-.7135;-7.2064,-.046,-.2339; 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 2025.4185410564 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 1.561e-05 Time for diagonalization 0.357 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.240 sec Total time needed 0.622 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:.873,1.2028,-.3978;2.0816,2.8691,-1.2426;-1.3,2.2486,2.0283;-1.8299,-.3352,-1.6866;-1.3716,1.1965,-.0132;-2.8073,-.4281,.3991;3.3644,.0276,.7684;3.2814,-.544,-.6109;3.2176,.967,-.4193;4.7307,.0657,1.4157;2.254,-.1721,1.774;2.1225,-1.3084,-1.1448;2.0261,1.7763,-.7259;1.717,-2.507,-.7193;.5527,-3.1998,-1.361;2.3639,-3.2609,.401;-.3305,1.9062,-.6742;-1.7403,1.4033,1.292;-2.0053,.0744,-.5618;-2.7945,.3725,1.5971;-3.7802,-1.4651,.1675;-5.1276,-.9235,-.0032;-6.2267,-.4516,-.1114;4.2381,-.8509,-1.0293;4.1191,1.5032,-.6924;4.7863,.8626,2.1605;4.9407,-.8775,1.9252;5.5273,.2342,.6896;2.5544,-.9429,2.486;2.0716,.7391,2.3474;1.3134,-.4898,1.3339;1.6012,-.87,-1.9911;.8472,-4.1686,-1.773;-.2324,-3.4028,-.627;.1143,-2.6105,-2.166;1.6539,-3.4474,1.2109;2.6959,-4.2434,.0539;3.2291,-2.7505,.8206;-.2942,2.9258,-.293;-.5257,1.9316,-1.7459;-2.5223,-.2079,2.4816;-3.7556,.8609,1.7866;-3.769,-2.1611,1.0092;-3.4867,-2.0368,-.7135;-7.2064,-.046,-.2339; 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:.873,1.2028,-.3978;2.0816,2.8691,-1.2426;-1.3,2.2486,2.0283;-1.8299,-.3352,-1.6866;-1.3716,1.1965,-.0132;-2.8073,-.4281,.3991;3.3644,.0276,.7684;3.2814,-.544,-.6109;3.2176,.967,-.4193;4.7307,.0657,1.4157;2.254,-.1721,1.774;2.1225,-1.3084,-1.1448;2.0261,1.7763,-.7259;1.717,-2.507,-.7193;.5527,-3.1998,-1.361;2.3639,-3.2609,.401;-.3305,1.9062,-.6742;-1.7403,1.4033,1.292;-2.0053,.0744,-.5618;-2.7945,.3725,1.5971;-3.7802,-1.4651,.1675;-5.1276,-.9235,-.0032;-6.2267,-.4516,-.1114;4.2381,-.8509,-1.0293;4.1191,1.5032,-.6924;4.7863,.8626,2.1605;4.9407,-.8775,1.9252;5.5273,.2342,.6896;2.5544,-.9429,2.486;2.0716,.7391,2.3474;1.3134,-.4898,1.3339;1.6012,-.87,-1.9911;.8472,-4.1686,-1.773;-.2324,-3.4028,-.627;.1143,-2.6105,-2.166;1.6539,-3.4474,1.2109;2.6959,-4.2434,.0539;3.2291,-2.7505,.8206;-.2942,2.9258,-.293;-.5257,1.9316,-1.7459;-2.5223,-.2079,2.4816;-3.7556,.8609,1.7866;-3.769,-2.1611,1.0092;-3.4867,-2.0368,-.7135;-7.2064,-.046,-.2339; 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 2709 GEPOL Volume 2217.1178 GEPOL Surface-area 1310.6608 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1071.54203434 2025.41854106 -3096.96057539 -5482.81045641 2385.84988102 -0.04127157 -2138.40842500 1066.86639066 2.00438260 84.999924077930 84.999924077930 169.999848155860 -102.623461508741 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 -524.8445 -523.3984 -523.0915 -523.0364 -394.2033 -393.8772 -283.8004 -283.4241 -283.3805 -282.4434 -281.5195 -281.1626 -280.2949 -280.0918 -279.9950 -279.9669 -279.7881 -279.7317 -279.2587 -279.1926 -279.1644 -279.1383 -279.1207 -33.9555 -33.1273 -32.2988 -31.1965 -30.3992 -28.9870 -27.3284 -25.2699 -25.1184 -23.9163 -23.4673 -23.1069 -22.5267 -22.0010 -21.7859 -21.7068 -20.6629 -20.3976 -19.1962 -18.8644 -18.2328 -17.7678 -17.3951 -17.0814 -16.8045 -16.6046 -16.2406 -16.1488 -15.8372 -15.6778 -15.6123 -15.4204 -15.2514 -15.0400 -14.7827 -14.5323 -14.4959 -14.3200 -14.2674 -14.1388 -13.7363 -13.6614 -13.5669 -13.0631 -12.9506 -12.8955 -12.7422 -12.4300 -12.2906 -11.8407 -11.4621 -11.3432 -11.2401 -11.1163 -10.7332 -10.6604 -10.4005 -10.3260 -10.2780 -9.9254 -9.7518 -8.6920 1.5931 2.1415 2.5129 2.5891 2.8493 3.0926 3.4166 3.5000 3.7868 3.9092 4.0896 4.3139 4.5468 4.6496 4.7080 4.7856 4.9374 5.0434 5.1026 5.2059 5.3099 5.4332 5.5595 5.6652 5.7597 5.8674 6.1019 6.1297 6.1425 6.3476 6.3880 6.5537 6.6956 6.8606 6.9147 7.0100 7.0962 7.1796 7.3336 7.4254 7.5539 7.6978 7.8015 7.9094 8.0565 8.2581 8.3911 8.4522 8.6113 8.8819 9.0306 9.0846 9.1959 9.2739 9.5609 9.8052 9.8244 10.0053 10.0647 10.2363 10.3401 10.5665 10.6003 10.6861 10.8075 10.8562 11.1120 11.3018 11.3445 11.4865 11.6252 11.7970 11.9017 12.0064 12.1571 12.3519 12.3902 12.4492 12.5152 12.7957 12.8836 13.0035 13.0206 13.0732 13.2670 13.3495 13.4146 13.5677 13.6283 13.7172 13.7930 13.9125 14.0794 14.1031 14.2016 14.2820 14.4534 14.5558 14.6697 14.7481 14.8987 14.9937 15.0408 15.1497 15.1966 15.2583 15.3587 15.4367 15.5552 15.6005 15.7941 15.8315 16.0127 16.0564 16.2231 16.2957 16.4311 16.5606 16.6596 16.6996 16.7796 16.8822 17.1466 17.1915 17.2467 17.2759 17.5323 17.6037 17.6545 18.0159 18.0587 18.2261 18.2894 18.4629 18.5867 18.7838 18.9029 19.1073 19.2543 19.2815 19.4597 19.7744 19.8065 19.8177 20.1314 20.3666 20.4859 20.6235 20.7711 20.9102 21.1445 21.3661 21.5547 21.8461 22.0976 22.3584 22.3643 22.6415 22.8637 23.0774 23.2076 23.3580 23.7307 23.8576 24.1750 24.3483 24.5145 24.6268 24.7707 24.8977 25.1368 25.2842 25.3273 25.5586 25.6606 25.8821 26.1655 26.4140 26.6421 26.6753 26.7560 27.0698 27.1557 27.3998 27.5573 27.6252 27.6790 27.8606 27.9528 28.1574 28.2243 28.2912 28.4478 28.5880 28.8660 28.9122 29.0857 29.2470 29.3356 29.5975 29.6627 29.8558 29.9691 30.1382 30.2183 30.4411 30.5646 30.6534 30.7215 30.8061 30.9675 31.0405 31.1175 31.3672 31.4307 31.5226 31.6983 31.8510 32.0606 32.2343 32.2878 32.4415 32.7707 32.9368 32.9689 33.1143 33.1717 33.4011 33.5091 33.7375 33.9751 33.9772 34.1258 34.2037 34.3092 34.5242 34.7345 34.8101 34.9116 35.3651 35.4343 35.5547 35.6223 35.9642 36.1064 36.2356 36.3753 36.5177 36.6696 36.8470 37.0876 37.3184 37.4860 37.6076 37.8934 38.1087 38.2239 38.5336 38.5912 38.6604 38.6972 38.7654 39.1528 39.3283 39.4759 39.5793 39.6006 39.8616 40.1027 40.2003 40.4125 40.5780 40.7002 40.8392 41.2724 41.4158 41.4645 41.6132 41.7478 41.9169 42.0560 42.0710 42.2583 42.4629 42.5250 42.7392 42.7710 42.9543 43.0028 43.0846 43.3127 43.4290 43.4833 43.6334 43.7914 43.8776 44.0646 44.1321 44.2192 44.4890 44.6852 44.7209 44.8417 44.9834 45.1033 45.2905 45.4599 45.5982 45.8188 46.0228 46.0836 46.2622 46.5296 46.7118 46.8336 46.8404 47.0884 47.3265 47.4626 47.7211 47.7836 48.0744 48.2556 48.4009 48.7510 48.8119 49.1367 49.4220 49.5151 49.7255 49.8196 49.9843 50.3341 50.4969 50.7284 51.0442 51.2098 51.5006 51.6708 51.6918 52.1728 52.3301 52.6459 52.8343 53.0288 53.3626 53.6763 53.8777 54.0471 54.4287 54.6548 55.0654 55.5195 55.5654 55.6600 55.8977 56.4332 56.6326 57.0061 57.1955 57.5496 57.8745 58.2371 58.8152 58.9226 58.9806 59.1063 59.5010 59.6437 59.7625 59.9644 60.2082 60.6367 60.8412 61.4671 61.7251 61.7902 62.1337 62.4215 62.9157 63.1004 63.3798 63.4829 63.6878 63.8265 64.0360 64.3847 64.5791 64.6630 64.9012 65.3094 65.7428 65.9581 66.2997 66.4010 66.8962 67.0813 67.2704 67.9303 68.2830 68.3807 69.1545 69.5088 69.6026 70.1997 70.3946 70.6975 71.0522 71.2292 71.3903 71.4750 71.8019 71.8962 72.3476 72.4127 72.6385 72.7809 72.8499 73.0547 73.2406 73.4475 73.5362 73.7177 73.7999 74.0405 74.4880 74.6492 74.7037 75.0334 75.2007 75.2713 75.5085 75.8510 75.9718 76.3427 76.4532 76.5184 76.8112 76.9823 77.0788 77.1782 77.4587 77.6045 77.9059 78.1533 78.3593 78.3927 78.7336 78.8673 78.9639 79.0846 79.2944 79.4452 79.6479 79.7644 79.9114 80.0648 80.1258 80.4030 80.5612 80.7504 80.8432 80.9824 81.1288 81.2916 81.4997 81.6635 81.7306 81.7671 81.9266 82.0125 82.1468 82.3397 82.4149 82.5777 82.6902 82.8612 82.9508 83.0640 83.2366 83.4169 83.5088 83.6303 83.7623 83.9861 84.1299 84.2027 84.3708 84.4214 84.5214 84.6239 84.7243 84.9604 85.1707 85.2190 85.5952 85.7104 85.7588 85.8171 85.9888 86.1192 86.3280 86.4647 86.6323 86.6898 86.7920 86.8551 87.0632 87.1518 87.3415 87.4958 87.7463 87.9307 88.1901 88.2380 88.3814 88.4261 88.5667 88.6699 88.7273 89.0174 89.1969 89.2940 89.4522 89.7483 90.1453 90.2951 90.3589 90.5104 90.6298 90.9172 91.1307 91.1838 91.3022 91.4004 91.7256 91.8216 91.9570 92.1932 92.3139 92.4798 92.5757 92.8695 93.0204 93.0857 93.1710 93.3010 93.4158 93.5218 93.6416 93.7163 94.0529 94.1932 94.2384 94.4808 94.5981 94.7863 94.8887 95.0388 95.0981 95.3363 95.3519 95.4531 95.6447 96.1154 96.2369 96.4880 96.7135 96.8597 97.0379 97.1277 97.2386 97.4455 97.4810 97.6437 97.8759 98.0204 98.1152 98.2935 98.4263 98.6237 98.7776 98.9831 99.0933 99.1045 99.3828 99.5846 99.9350 100.0078 100.1569 100.4607 100.4814 100.5712 100.6908 101.2246 101.4404 101.5208 101.6378 101.7566 101.9206 102.0587 102.2894 102.3790 102.5758 102.7354 102.7818 103.2015 103.2425 103.5140 103.5760 103.8826 103.9194 104.0848 104.2129 104.4706 104.5458 104.9647 105.0742 105.2249 105.6372 105.6633 105.8274 105.9529 106.2357 106.3848 106.5832 106.8134 107.6297 107.7117 107.8112 108.1095 108.3255 108.6012 108.7333 108.8047 109.0868 109.1897 109.3059 109.4954 109.6891 109.9822 110.1752 110.2633 110.4841 110.7078 110.7407 110.9272 111.0727 111.1649 111.3714 111.6126 111.7671 111.9369 112.1796 112.4599 112.5575 112.6587 112.8718 112.9944 113.0909 113.2672 113.4111 113.7483 113.9510 114.0917 114.2690 114.3675 114.6075 114.8599 114.9640 115.1034 115.3650 115.4700 115.5909 115.7903 115.8049 115.9362 116.0678 116.3338 116.5099 116.6951 116.8649 116.9212 117.0362 117.3973 117.4933 117.5665 117.7437 118.0029 118.2371 118.4325 118.5158 118.5366 118.7425 119.1466 119.2496 119.5788 119.6273 119.7164 119.7968 120.1894 120.2902 120.8319 120.8579 121.1204 121.2677 121.3596 121.6178 121.8786 121.8963 122.1557 122.2998 122.7810 123.1341 123.4677 123.7982 123.9789 124.1227 124.4743 124.9538 125.1766 125.4516 125.7839 125.9872 126.1279 126.6790 126.9659 127.0991 127.3659 127.6788 128.0232 128.3463 128.5818 128.8477 128.9331 129.0162 129.0801 129.3595 129.6890 129.7594 130.0729 130.5251 130.8090 131.0037 131.0817 131.2555 131.3775 131.6359 132.0956 132.3634 132.3979 133.1632 133.2553 133.5090 133.8067 133.9739 134.0737 134.3911 134.7094 135.0482 135.2548 135.5066 135.6442 135.8269 136.5010 136.8396 136.9482 137.3513 137.7646 138.0184 138.1218 138.7566 138.8491 139.1251 139.7513 139.8105 140.0106 140.5876 140.9121 141.0906 141.2381 141.5662 141.5870 141.7312 141.9178 142.0614 142.2113 142.3339 142.6030 142.8591 143.2283 143.4379 143.6540 143.8530 144.1313 144.2524 144.4743 144.6845 144.9583 145.1647 145.3701 145.6644 145.6933 145.7828 145.9951 146.1326 146.1997 146.3405 146.5197 146.7917 147.0919 147.2479 147.3778 147.4979 147.6637 147.9140 148.4878 148.6425 148.9234 149.1874 149.2359 149.3908 149.7674 149.8276 149.8579 149.9460 150.0404 150.2530 150.7137 150.8316 150.9589 151.1820 151.2578 151.4092 151.5898 151.8410 152.3726 152.5107 152.7299 152.9609 153.0138 153.4545 153.6080 153.8675 153.9041 154.2514 154.4712 154.5469 154.8349 155.2405 155.6400 156.4418 156.8577 157.0551 157.1930 157.7806 157.9183 158.1255 158.3499 158.7293 159.1467 159.2555 159.4362 159.7845 159.8997 160.2664 160.7210 160.7485 161.3569 161.5390 161.9661 162.6711 163.2391 164.2791 164.9835 165.5784 165.9987 167.0522 168.9224 168.9678 169.3583 171.8074 171.9541 172.4082 172.9618 174.0789 175.9082 176.2341 176.4694 176.5803 176.9373 179.1197 179.7524 180.8581 181.3321 182.9061 187.2434 187.5795 188.0854 188.3092 188.6565 189.5682 192.4213 193.0289 193.7748 194.9007 195.8927 196.2819 196.7589 199.1577 200.5532 206.6427 207.3478 621.9698 626.7913 632.2963 635.1868 635.6284 637.2855 641.3611 642.5502 642.9867 644.0247 645.0431 645.7082 648.1139 648.9741 649.5301 650.7992 651.8004 902.7910 905.1769 1198.3321 1199.4870 1200.5625 1211.7921 -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 -0.251266 -0.467666 -0.444939 -0.485331 -0.121187 -0.150426 0.083636 0.004867 -0.089563 -0.270895 -0.288169 -0.265767 0.391477 -0.016324 -0.245246 -0.258370 0.062150 0.291857 0.380270 0.001459 -0.050623 -0.427036 0.064275 0.112261 0.092982 0.099675 0.090339 0.087539 0.096616 0.114785 0.088605 0.111578 0.106107 0.092561 0.087668 0.099178 0.107130 0.089553 0.130588 0.141571 0.122749 0.126793 0.139946 0.131100 0.283495 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 8.2513 8.4677 8.4449 8.4853 7.1212 7.1504 5.9164 5.9951 6.0896 6.2709 6.2882 6.2658 5.6085 6.0163 6.2452 6.2584 5.9379 5.7081 5.6197 5.9985 6.0506 6.4270 5.9357 0.8877 0.9070 0.9003 0.9097 0.9125 0.9034 0.8852 0.9114 0.8884 0.8939 0.9074 0.9123 0.9008 0.8929 0.9104 0.8694 0.8584 0.8773 0.8732 0.8601 0.8689 0.7165 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 -0.2513 -0.4677 -0.4449 -0.4853 -0.1212 -0.1504 0.0836 0.0049 -0.0896 -0.2709 -0.2882 -0.2658 0.3915 -0.0163 -0.2452 -0.2584 0.0621 0.2919 0.3803 0.0015 -0.0506 -0.4270 0.0643 0.1123 0.0930 0.0997 0.0903 0.0875 0.0966 0.1148 0.0886 0.1116 0.1061 0.0926 0.0877 0.0992 0.1071 0.0896 0.1306 0.1416 0.1227 0.1268 0.1399 0.1311 0.2835 2.1006 2.0401 2.0690 2.0314 3.1602 3.1890 3.6851 3.7899 3.8625 3.9141 3.8824 3.8624 4.1385 3.6613 3.9242 3.9371 3.9062 4.1871 4.2944 3.8978 3.9088 3.7605 3.5724 1.0059 1.0261 1.0000 1.0035 1.0057 0.9997 1.0049 1.0065 1.0199 0.9986 0.9953 1.0132 0.9963 1.0006 1.0053 1.0080 1.0013 1.0094 1.0043 0.9857 1.0055 0.9483 2.1006 2.0401 2.0690 2.0314 3.1602 3.1890 3.6851 3.7899 3.8625 3.9141 3.8824 3.8624 4.1385 3.6613 3.9242 3.9371 3.9062 4.1871 4.2944 3.8978 3.9088 3.7605 3.5724 1.0059 1.0261 1.0000 1.0035 1.0057 0.9997 1.0049 1.0065 1.0199 0.9986 0.9953 1.0132 0.9963 1.0006 1.0053 1.0080 1.0013 1.0094 1.0043 0.9857 1.0055 0.9483 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1550 0.8931 1.8908 1.9682 1.8923 0.9631 1.1321 1.0628 1.2631 0.9418 0.9044 0.9451 0.8772 0.9422 0.9030 0.9146 0.9434 1.0039 1.0322 1.0223 0.9940 0.9929 0.9842 0.9970 0.9891 1.0008 1.8442 0.9972 0.9538 0.9515 0.9810 0.9828 1.0046 0.9867 0.9821 1.0082 0.9724 0.9693 0.9903 0.9644 0.9657 1.0945 -0.1200 0.9879 0.9894 2.6949 0.9443 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 -0.024659335 -1071.566693671187 16.75170 -17.91952 -1.16783 -18.67507 16.47428 -2.20079 6.27928 -4.78149 1.49779 2.90701 7.38903