Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O O N N 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 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:-2.7126,1.2662,-1.0589;-1.1067,.3766,.8383;1.6435,-3.2042,.6864;-2.4412,-1.1617,-.018;-.3973,-2.2233,.3612;2.5852,2.4444,-1.7075;1.5952,2.4199,-.548;4.0143,2.4069,-1.1535;2.3821,3.7333,-2.5129;2.4036,1.256,-2.6497;.6518,1.4107,-.4015;1.6224,3.4324,.4174;-.2338,1.4291,.6669;.7381,3.4331,1.4818;-.2108,2.4264,1.6179;-2.0542,.1218,-.0717;-1.6806,-2.134,.6846;-3.6146,-1.5929,-.7623;-2.2911,-2.9477,1.617;-1.4982,-3.9092,2.2404;.3455,-3.1153,.9769;-.16,-4.0039,1.9338;2.1891,-2.2868,-.2518;4.2343,3.2695,-.523;4.1858,1.5077,-.5584;4.7399,2.4075,-1.97;2.5452,4.6267,-1.9083;3.0824,3.7747,-3.3502;1.3718,3.7899,-2.9229;3.1261,1.3209,-3.4651;2.5689,.2998,-2.1477;1.4093,1.2333,-3.1002;.593,.5939,-1.1086;2.3459,4.2345,.3411;.7808,4.2277,2.2155;-.908,2.4189,2.4458;-3.7666,-2.6553,-.5976;-3.4757,-1.4245,-1.8294;-4.5032,-1.0542,-.4374;-3.3388,-2.8377,1.86;-1.9334,-4.5717,2.9769;.484,-4.7321,2.4075;2.1194,-1.2572,.1041;1.7061,-2.3631,-1.2268;3.2381,-2.5555,-.3532; 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 1371 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 1032 ENuc 2119.4282399384 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 6.058e-06 Time for diagonalization 0.370 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.548 sec 16 8 8 7 7 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 1 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:-2.7126,1.2662,-1.0589;-1.1067,.3766,.8383;1.6435,-3.2042,.6864;-2.4412,-1.1617,-.018;-.3973,-2.2233,.3612;2.5852,2.4444,-1.7075;1.5952,2.4199,-.548;4.0143,2.4069,-1.1535;2.3821,3.7333,-2.5129;2.4036,1.256,-2.6497;.6518,1.4107,-.4015;1.6224,3.4324,.4174;-.2338,1.4291,.6669;.7381,3.4331,1.4818;-.2108,2.4264,1.6179;-2.0542,.1218,-.0717;-1.6806,-2.134,.6846;-3.6146,-1.5929,-.7623;-2.2911,-2.9477,1.617;-1.4982,-3.9092,2.2404;.3455,-3.1153,.9769;-.16,-4.0039,1.9338;2.1891,-2.2868,-.2518;4.2343,3.2695,-.523;4.1858,1.5077,-.5584;4.7399,2.4075,-1.97;2.5452,4.6267,-1.9083;3.0824,3.7747,-3.3502;1.3718,3.7899,-2.9229;3.1261,1.3209,-3.4651;2.5689,.2998,-2.1477;1.4093,1.2333,-3.1002;.593,.5939,-1.1086;2.3459,4.2345,.3411;.7808,4.2277,2.2155;-.908,2.4189,2.4458;-3.7666,-2.6553,-.5976;-3.4757,-1.4245,-1.8294;-4.5032,-1.0542,-.4374;-3.3388,-2.8377,1.86;-1.9334,-4.5717,2.9769;.484,-4.7321,2.4075;2.1194,-1.2572,.1041;1.7061,-2.3631,-1.2268;3.2381,-2.5555,-.3532; 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" 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,14,20,12,15,19,22,11,7,13,17,21,16,6,5,4,3,2,1/E:(1,2,3)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45nS1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s2s11;s12;s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:-2.7126,1.2662,-1.0589;-1.1067,.3766,.8383;1.6435,-3.2042,.6864;-2.4412,-1.1617,-.018;-.3973,-2.2233,.3612;2.5852,2.4444,-1.7075;1.5952,2.4199,-.548;4.0143,2.4069,-1.1535;2.3821,3.7333,-2.5129;2.4036,1.256,-2.6497;.6518,1.4107,-.4015;1.6224,3.4324,.4174;-.2338,1.4291,.6669;.7381,3.4331,1.4818;-.2108,2.4264,1.6179;-2.0542,.1218,-.0717;-1.6806,-2.134,.6846;-3.6146,-1.5929,-.7623;-2.2911,-2.9477,1.617;-1.4982,-3.9092,2.2404;.3455,-3.1153,.9769;-.16,-4.0039,1.9338;2.1891,-2.2868,-.2518;4.2343,3.2695,-.523;4.1858,1.5077,-.5584;4.7399,2.4075,-1.97;2.5452,4.6267,-1.9083;3.0824,3.7747,-3.3502;1.3718,3.7899,-2.9229;3.1261,1.3209,-3.4651;2.5689,.2998,-2.1477;1.4093,1.2333,-3.1002;.593,.5939,-1.1086;2.3459,4.2345,.3411;.7808,4.2277,2.2155;-.908,2.4189,2.4458;-3.7666,-2.6553,-.5976;-3.4757,-1.4245,-1.8294;-4.5032,-1.0542,-.4374;-3.3388,-2.8377,1.86;-1.9334,-4.5717,2.9769;.484,-4.7321,2.4075;2.1194,-1.2572,.1041;1.7061,-2.3631,-1.2268;3.2381,-2.5555,-.3532; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2575 GEPOL Volume 2424.2243 GEPOL Surface-area 1350.0814 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1357.41608410 2119.42823994 -3476.84432404 -6066.80932961 2589.96500557 -0.02403064 -2709.91423848 1352.49815438 2.00363618 87.999975148845 87.999975148845 175.999950297690 -113.282020826557 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 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.1110 -525.0302 -524.4490 -394.0060 -392.5101 -283.7151 -282.4231 -282.0207 -281.4852 -280.7543 -280.4020 -280.2987 -280.0147 -279.9807 -279.8640 -279.8523 -279.7597 -279.6848 -279.6602 -279.5634 -279.0593 -279.0473 -279.0260 -217.6992 -162.0093 -161.9015 -161.7991 -33.7479 -32.8920 -30.3813 -28.8058 -26.8828 -25.5135 -25.3654 -24.6698 -23.9891 -23.4532 -23.1884 -22.6054 -22.2160 -21.6391 -21.6109 -20.7607 -20.1124 -19.9641 -19.8404 -18.6888 -18.4103 -17.4834 -17.2885 -16.6481 -16.5459 -16.2011 -16.0852 -15.9818 -15.8043 -15.3550 -15.1552 -14.9559 -14.6188 -14.5042 -14.4312 -14.2227 -14.0097 -13.7280 -13.5911 -13.4848 -13.3680 -13.2964 -12.9203 -12.8461 -12.6406 -12.4852 -12.3231 -12.2149 -12.1854 -11.9100 -11.4325 -11.3203 -11.1014 -10.8372 -10.4820 -10.2324 -9.5136 -9.0633 -8.8758 -8.5970 -8.4111 0.7705 1.5260 1.7274 1.8485 2.0914 3.0432 3.5336 3.8710 4.1163 4.1746 4.2377 4.4868 4.5869 4.6481 4.8061 4.8445 5.0292 5.0412 5.2179 5.2317 5.3868 5.5135 5.6632 5.7370 5.7630 5.9590 6.0152 6.1150 6.2029 6.3925 6.6354 6.6629 6.7636 6.8699 6.8997 7.0133 7.0964 7.2894 7.3909 7.4923 7.6039 7.6517 7.7619 7.9603 8.1487 8.2229 8.2880 8.3243 8.5686 8.6009 8.6683 8.8033 8.9101 9.0764 9.3213 9.5400 9.7582 9.7995 9.8964 9.9531 10.0354 10.1493 10.3528 10.4745 10.5364 10.6824 10.7256 10.7999 10.9021 11.1448 11.2078 11.3846 11.4527 11.5392 11.6270 11.6996 11.8222 11.8977 11.9446 12.1773 12.2701 12.4482 12.5431 12.7273 12.7447 12.9019 13.0227 13.0362 13.1386 13.4109 13.4203 13.5826 13.6259 13.8125 13.8963 14.0443 14.1075 14.1676 14.3066 14.4559 14.5085 14.5287 14.6478 14.6932 14.7421 14.7917 14.9866 15.0356 15.0762 15.1388 15.2732 15.4015 15.4606 15.5125 15.6383 15.7707 15.9113 16.0134 16.2242 16.2407 16.3663 16.5597 16.6075 16.8839 17.0736 17.2114 17.2951 17.4322 17.5075 17.7549 17.8090 18.0499 18.1991 18.3015 18.4522 18.5515 18.6240 18.7731 19.0090 19.0544 19.1894 19.4844 19.7000 19.7415 19.9270 20.0890 20.2062 20.6066 20.6560 20.7143 20.8453 21.0259 21.1228 21.1870 21.3495 21.4346 21.4708 21.6648 21.8256 22.0112 22.1792 22.3776 22.5109 22.7481 22.7761 22.9606 23.1545 23.2219 23.3696 23.4119 23.6056 23.8861 23.9688 24.0900 24.3494 24.4405 24.5888 24.8048 24.9585 25.0221 25.1471 25.3180 25.5130 25.7691 25.8636 25.9841 26.0087 26.2954 26.4973 26.6339 26.8798 27.0042 27.2048 27.3466 27.5347 27.6989 27.8031 27.8619 27.9782 28.2186 28.3707 28.5876 28.7804 28.8607 28.9142 28.9407 29.0895 29.2325 29.4375 29.5521 29.7781 29.8685 30.0765 30.2854 30.3658 30.5739 30.6732 30.9237 31.0381 31.1496 31.2311 31.3951 31.5474 31.5685 31.6945 31.8933 32.1472 32.2640 32.3730 32.4317 32.7772 32.8094 33.0577 33.1856 33.2834 33.3689 33.5403 33.8460 33.9725 33.9853 34.1756 34.2665 34.5083 34.8268 34.9200 35.0731 35.1942 35.3055 35.4211 35.5763 35.6385 35.7964 36.0664 36.3056 36.5517 36.6412 36.8991 37.1937 37.3943 37.4287 37.7240 37.9804 38.0330 38.2493 38.2635 38.4797 38.6002 38.7736 38.9517 38.9860 39.0399 39.1417 39.2996 39.3882 39.5688 39.7141 39.9130 40.0673 40.1613 40.4456 40.5923 40.6171 40.9344 41.1617 41.2454 41.5565 41.6409 41.7317 42.0951 42.1678 42.2720 42.3547 42.5671 42.7536 42.8804 43.0523 43.0687 43.3782 43.4128 43.6227 43.8621 43.9075 44.0133 44.1109 44.2046 44.3092 44.3695 44.5875 44.6493 44.9085 45.0716 45.1794 45.2822 45.4214 45.6158 45.6761 45.8466 46.0734 46.1761 46.2669 46.3146 46.3821 46.7448 46.7772 46.9746 47.1516 47.3122 47.4795 47.6493 47.7800 47.9729 48.0004 48.1401 48.2462 48.4146 48.6488 48.6911 48.7919 49.2633 49.3118 49.4527 49.7305 50.0162 50.1128 50.2555 50.4351 50.5920 50.8146 50.9387 51.0064 51.2089 51.4925 51.5775 51.8148 52.0474 52.3145 52.4323 52.6341 53.0350 53.1935 53.3787 53.6619 53.7580 53.9411 54.2062 54.3563 54.4627 54.6437 55.3152 55.5244 55.8770 56.0168 56.2813 56.3184 56.5678 56.7948 56.9996 57.1235 57.6704 57.7885 58.0398 58.4297 58.6633 58.9667 59.2389 59.2961 59.5628 59.8762 60.4240 60.6690 61.0003 61.0752 61.2593 61.3782 61.5669 62.1107 62.3651 62.4710 62.6017 62.7199 63.0907 63.1698 63.6711 63.9556 64.1920 64.5916 64.8122 65.2478 65.5513 65.6699 66.0643 66.5474 66.6342 66.8101 67.1192 67.3564 67.7280 68.0293 68.2421 68.3842 68.5415 68.6410 69.2533 69.4936 69.8511 70.0425 70.2225 71.0019 71.1344 71.1992 71.7670 72.0160 72.5863 72.8764 72.9778 73.0535 73.3358 73.5887 73.8401 73.9853 74.0679 74.2205 74.5140 74.7983 75.0166 75.2719 75.5835 75.7797 75.9718 76.1016 76.3225 76.4627 76.7151 76.9057 76.9697 77.1163 77.4135 77.6331 77.9318 78.0182 78.1751 78.2456 78.3971 78.6915 78.8160 79.0280 79.1180 79.3665 79.4552 79.5413 79.7128 79.8086 79.8914 79.9890 80.2247 80.2724 80.4732 80.7639 80.9429 81.0155 81.3020 81.4057 81.5299 81.6063 81.8481 82.0862 82.1130 82.4088 82.4469 82.7586 83.0190 83.1946 83.2338 83.3762 83.5833 83.6825 83.8549 83.9427 84.0622 84.1649 84.3997 84.5625 84.7177 84.8448 84.9443 85.0305 85.2155 85.3078 85.3429 85.6360 85.7238 85.8179 85.9227 86.1606 86.3035 86.3384 86.5059 86.6518 86.8654 86.9374 86.9833 87.2867 87.4091 87.5064 87.5969 87.7270 87.8439 88.1984 88.2890 88.6777 88.8074 88.9726 89.0398 89.1722 89.2544 89.3436 89.4151 89.5940 89.7557 89.9836 90.1099 90.2981 90.4781 90.5746 90.7870 91.0029 91.1470 91.2194 91.3770 91.6021 91.7246 91.9514 92.1574 92.2622 92.4146 92.4675 92.6107 92.9061 93.0251 93.0823 93.1805 93.3283 93.4799 93.6814 93.7974 93.8852 93.9679 94.1899 94.2517 94.3391 94.4005 94.6101 94.7243 94.7756 94.9142 95.1576 95.2518 95.4148 95.5333 95.6159 95.7293 95.8015 96.0679 96.3655 96.3714 96.5540 96.5893 96.6487 96.7760 96.8790 97.0203 97.2855 97.5549 97.6793 97.7684 98.0098 98.0347 98.3021 98.4472 98.5499 98.8020 98.9862 99.2041 99.2743 99.4961 99.5856 99.7495 99.8514 100.1871 100.5653 100.7772 100.9375 101.1700 101.3219 101.5288 101.9056 101.9728 102.2969 102.3780 102.5838 102.6485 103.1219 103.2183 103.4810 103.5315 103.8556 103.8748 104.0189 104.1162 104.3429 104.4552 104.7565 104.9817 105.0808 105.1586 105.4511 105.5556 105.6273 106.0803 106.2014 106.2265 106.4508 106.4596 106.7653 106.7954 106.8789 107.0137 107.2946 107.4694 107.7858 107.8153 107.9540 108.1474 108.1660 108.3303 108.5656 108.7792 109.1559 109.2338 109.5662 109.6973 109.9403 110.1198 110.2492 110.6739 110.9333 111.3028 111.3747 111.4775 111.6009 111.7718 112.0689 112.2249 112.3454 112.4106 112.5504 112.6300 112.9487 113.2301 113.4035 113.8931 113.9451 114.2300 114.3407 114.4615 114.6214 114.8905 115.0732 115.1604 115.3005 115.6085 115.7512 115.8125 115.8671 116.1617 116.3549 116.3827 116.5116 116.6198 116.9704 117.0924 117.1257 117.2911 117.3321 117.5124 117.6470 117.6833 117.7807 118.1286 118.1853 118.4970 118.6391 118.7843 118.8739 119.0697 119.2413 119.3394 119.5257 119.7248 120.0154 120.0922 120.2631 120.6009 120.6633 120.8704 121.0536 121.0896 121.1654 121.3704 121.7294 121.7725 122.3768 122.6469 122.8567 123.1006 123.3206 123.6003 123.7528 123.9701 124.3939 124.5491 124.7811 124.8426 125.1677 125.3544 125.5529 125.8669 126.1043 126.5343 126.7075 127.0718 127.4313 127.6030 128.0610 128.7532 129.0082 129.1463 129.1888 129.3788 129.4620 129.5567 130.0335 130.0563 130.2366 130.5136 130.7227 130.9073 131.1488 131.2591 131.2991 131.7426 131.9344 132.1964 132.4103 132.9285 133.4261 133.5818 134.0197 134.1539 134.2466 134.4546 134.5666 134.8634 134.8968 135.1308 135.4887 135.6566 136.1614 136.5576 136.6622 136.9816 137.2689 137.4456 137.7300 138.1158 138.1311 139.1178 139.3708 139.5066 139.9646 140.4165 140.7341 141.2558 141.3472 141.7231 141.8414 141.8798 142.0587 142.1428 142.5396 142.5538 142.5975 143.2789 143.6804 143.8589 144.1080 144.3167 144.7206 144.8186 145.2166 145.4183 145.5040 145.7404 145.7754 145.9931 146.0657 146.3775 146.5159 146.7141 146.8289 147.4255 147.4987 147.6985 147.8207 148.2366 148.4714 148.6030 149.0317 149.1350 149.3891 149.5210 149.6251 149.6939 149.9473 150.1543 150.2446 150.5917 150.7824 151.1151 151.2029 151.6198 152.0658 152.1624 152.5341 152.6707 153.1033 153.2446 153.7592 153.9845 154.1990 154.7599 155.2794 155.3468 155.4571 155.5791 155.7907 155.9063 156.5001 156.8413 157.4448 158.0102 158.5265 158.6285 158.7514 159.4365 159.6432 159.7221 159.9275 160.5508 160.9936 161.4049 161.9297 162.2297 162.9094 163.3785 163.8095 164.4415 165.7692 167.1295 167.5782 167.8586 168.2913 168.5548 169.1371 170.2366 170.7217 173.9242 176.7594 178.9506 180.2532 180.8854 185.3337 185.7790 187.3303 187.7134 188.2095 188.7320 189.0361 190.0360 191.5753 192.0010 193.8101 195.8581 197.9096 200.7315 201.5335 205.2541 206.6145 246.0024 250.6042 260.9691 556.3521 620.5191 625.0376 626.9071 627.6297 632.4298 632.8094 634.4909 634.9031 637.1111 637.8002 638.5369 646.0981 646.1293 647.7631 648.8336 649.1619 651.9807 657.3508 893.2991 904.4860 1208.9536 1214.1433 -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 S O O N N 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 -0.417212 -0.279580 -0.311679 -0.050392 -0.389653 0.315583 -0.021100 -0.323873 -0.325070 -0.344620 -0.208354 -0.216151 0.256996 -0.159433 -0.224091 0.274930 0.203396 -0.152206 -0.221350 -0.085802 0.385411 -0.215618 -0.111432 0.097131 0.101548 0.096594 0.096350 0.096136 0.103067 0.101285 0.091542 0.102431 0.136622 0.140558 0.153733 0.147035 0.110630 0.110772 0.117993 0.162188 0.161849 0.148920 0.105778 0.108356 0.130780 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 S O O N N 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 16.4172 8.2796 8.3117 7.0504 7.3897 5.6844 6.0211 6.3239 6.3251 6.3446 6.2084 6.2162 5.7430 6.1594 6.2241 5.7251 5.7966 6.1522 6.2213 6.0858 5.6146 6.2156 6.1114 0.9029 0.8985 0.9034 0.9037 0.9039 0.8969 0.8987 0.9085 0.8976 0.8634 0.8594 0.8463 0.8530 0.8894 0.8892 0.8820 0.8378 0.8382 0.8511 0.8942 0.8916 0.8692 16.0000 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 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 -0.4172 -0.2796 -0.3117 -0.0504 -0.3897 0.3156 -0.0211 -0.3239 -0.3251 -0.3446 -0.2084 -0.2162 0.2570 -0.1594 -0.2241 0.2749 0.2034 -0.1522 -0.2213 -0.0858 0.3854 -0.2156 -0.1114 0.0971 0.1015 0.0966 0.0963 0.0961 0.1031 0.1013 0.0915 0.1024 0.1366 0.1406 0.1537 0.1470 0.1106 0.1108 0.1180 0.1622 0.1618 0.1489 0.1058 0.1084 0.1308 1.9963 2.0999 2.1004 3.2312 2.9985 3.6324 3.6748 3.9202 3.9176 3.9273 3.9487 3.9762 3.7054 3.9522 4.0686 4.2465 3.9979 3.8599 3.9061 3.9267 3.9778 3.9052 3.8643 1.0046 1.0035 1.0042 1.0049 1.0038 1.0038 1.0086 1.0058 1.0014 1.0153 1.0028 0.9917 1.0031 1.0012 1.0070 0.9999 0.9957 0.9892 1.0048 0.9911 0.9965 0.9959 1.9963 2.0999 2.1004 3.2312 2.9985 3.6324 3.6748 3.9202 3.9176 3.9273 3.9487 3.9762 3.7054 3.9522 4.0686 4.2465 3.9979 3.8599 3.9061 3.9267 3.9778 3.9052 3.8643 1.0046 1.0035 1.0042 1.0049 1.0038 1.0038 1.0086 1.0058 1.0014 1.0153 1.0028 0.9917 1.0031 1.0012 1.0070 0.9999 0.9957 0.9892 1.0048 0.9911 0.9965 0.9959 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.7626 0.8346 1.1118 1.1584 0.8872 1.3082 0.9814 0.9056 1.4317 1.4140 0.9057 0.9184 0.9165 0.9101 1.3503 1.3451 0.9889 0.9896 0.9911 0.9888 0.9908 0.9898 0.9989 0.9957 0.9963 1.3924 0.9504 1.5014 0.9766 1.4464 1.4011 0.9856 0.9819 1.4533 0.9813 0.9734 0.9783 1.3620 0.9728 1.4887 0.9723 1.3010 0.9798 0.9775 0.9797 0.9829 0 15 1 12 1 15 2 20 2 22 3 15 3 16 3 17 4 16 4 20 5 6 5 7 5 8 5 9 6 10 6 11 7 23 7 24 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 11 13 11 33 12 14 13 14 13 34 14 35 16 18 17 36 17 37 17 38 18 19 18 39 19 21 19 40 20 21 21 41 22 42 22 43 22 44 -0.023490516 -1357.439574617978 20.39469 -19.80105 0.59364 8.73405 -10.41031 -1.67626 -12.33928 13.03440 0.69511 1.90930 4.85307