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:.7841,1.8788,-1.0553;1.2043,1.2897,1.058;-1.5573,2.3775,2.0285;-1.6202,.2693,-2.0148;-1.3669,1.5761,-.1227;-2.5146,-.3028,.0298;3.903,.1693,.0551;2.9286,-.8844,-.3458;2.6674,.5895,-.7116;5.183,.2494,-.7454;4.1085,.5391,1.5039;2.067,-1.6153,.6087;1.5167,1.2714,-.1064;1.108,-2.4682,.2336;.2896,-3.2149,1.2402;.7711,-2.7214,-1.21;-.4267,2.507,-.6735;-1.7859,1.5502,1.184;-1.8307,.4673,-.839;-2.6084,.2964,1.3345;-3.1919,-1.5202,-.3302;-4.6309,-1.3355,-.5082;-5.8146,-1.1806,-.6394;3.2097,-1.46,-1.2234;2.8208,.8309,-1.7568;5.6002,1.2581,-.7149;5.9329,-.4324,-.339;5.0299,-.015,-1.7928;4.4354,1.577,1.59;3.2287,.4212,2.1287;4.8977,-.0867,1.9258;2.2433,-1.4697,1.6691;.4165,-4.295,1.125;.5514,-2.9521,2.2652;-.7774,-3.0181,1.1019;.3005,-1.8489,-1.6699;1.6544,-2.9522,-1.809;.079,-3.5566,-1.319;-.261,3.2998,.0557;-.8176,2.9454,-1.5883;-2.1896,-.3428,2.1159;-3.637,.5476,1.6088;-3.0132,-2.2674,.4465;-2.7497,-1.9141,-1.2462;-6.8664,-1.0483,-.7612; 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 2054.1028260379 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 1.454e-05 Time for diagonalization 0.366 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.248 sec Total time needed 0.623 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:.7841,1.8788,-1.0553;1.2043,1.2897,1.058;-1.5573,2.3775,2.0285;-1.6202,.2693,-2.0148;-1.3669,1.5761,-.1227;-2.5146,-.3028,.0298;3.903,.1693,.0551;2.9286,-.8844,-.3458;2.6674,.5895,-.7115;5.183,.2494,-.7454;4.1085,.5391,1.5039;2.067,-1.6153,.6087;1.5167,1.2714,-.1064;1.108,-2.4682,.2336;.2896,-3.2149,1.2402;.7711,-2.7214,-1.21;-.4267,2.507,-.6735;-1.7859,1.5502,1.184;-1.8307,.4673,-.839;-2.6084,.2964,1.3345;-3.1919,-1.5202,-.3302;-4.6309,-1.3355,-.5082;-5.8146,-1.1806,-.6394;3.2097,-1.46,-1.2234;2.8208,.8309,-1.7568;5.6002,1.2581,-.7149;5.9329,-.4324,-.339;5.0299,-.015,-1.7928;4.4354,1.577,1.59;3.2287,.4212,2.1287;4.8977,-.0867,1.9258;2.2433,-1.4697,1.6691;.4165,-4.295,1.125;.5514,-2.9521,2.2652;-.7774,-3.0181,1.1019;.3005,-1.8489,-1.6699;1.6544,-2.9522,-1.809;.079,-3.5566,-1.319;-.261,3.2998,.0557;-.8176,2.9454,-1.5883;-2.1896,-.3428,2.1159;-3.637,.5476,1.6088;-3.0132,-2.2674,.4465;-2.7497,-1.9141,-1.2462;-6.8664,-1.0483,-.7612; 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:.7841,1.8788,-1.0553;1.2043,1.2897,1.058;-1.5573,2.3775,2.0285;-1.6202,.2693,-2.0148;-1.3669,1.5761,-.1227;-2.5146,-.3028,.0298;3.903,.1693,.0551;2.9286,-.8844,-.3458;2.6674,.5895,-.7116;5.183,.2494,-.7454;4.1085,.5391,1.5039;2.067,-1.6153,.6087;1.5167,1.2714,-.1064;1.108,-2.4682,.2336;.2896,-3.2149,1.2402;.7711,-2.7214,-1.21;-.4267,2.507,-.6735;-1.7859,1.5502,1.184;-1.8307,.4673,-.839;-2.6084,.2964,1.3345;-3.1919,-1.5202,-.3302;-4.6309,-1.3355,-.5082;-5.8146,-1.1806,-.6394;3.2097,-1.46,-1.2234;2.8208,.8309,-1.7568;5.6002,1.2581,-.7149;5.9329,-.4324,-.339;5.0299,-.015,-1.7928;4.4354,1.577,1.59;3.2287,.4212,2.1287;4.8977,-.0867,1.9258;2.2433,-1.4697,1.6691;.4165,-4.295,1.125;.5514,-2.9521,2.2652;-.7774,-3.0181,1.1019;.3005,-1.8489,-1.6699;1.6544,-2.9522,-1.809;.079,-3.5566,-1.319;-.261,3.2998,.0557;-.8176,2.9454,-1.5883;-2.1896,-.3428,2.1159;-3.637,.5476,1.6088;-3.0132,-2.2674,.4465;-2.7497,-1.9141,-1.2462;-6.8664,-1.0483,-.7612; 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 2694 GEPOL Volume 2221.9606 GEPOL Surface-area 1316.3682 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1071.54209639 2054.10282604 -3125.64492243 -5540.86157435 2415.21665192 -0.04287974 -2138.40954693 1066.86745054 2.00438166 85.000198996016 85.000198996016 170.000397992032 -102.624963711736 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 -524.8255 -523.2776 -523.0844 -523.0208 -394.1119 -393.8215 -283.7301 -283.4097 -283.2904 -282.4177 -281.4971 -281.1031 -280.2722 -280.0696 -280.0203 -279.9959 -279.7789 -279.7630 -279.2450 -279.2060 -279.1906 -279.1807 -279.1169 -33.8960 -33.0089 -32.1995 -31.2322 -30.3341 -28.8852 -27.3394 -25.2266 -25.1558 -23.9303 -23.4680 -23.0423 -22.5835 -21.9966 -21.8474 -21.7065 -20.7131 -20.3731 -19.3754 -18.2983 -17.9173 -17.8137 -17.2880 -17.2004 -17.0739 -16.4942 -16.2961 -16.1195 -15.8799 -15.6567 -15.5570 -15.3406 -15.0763 -14.9970 -14.7277 -14.6171 -14.4811 -14.3009 -14.2480 -14.2085 -13.7522 -13.6017 -13.4508 -13.0911 -12.9831 -12.9409 -12.6983 -12.4913 -12.3373 -12.0261 -11.7541 -11.3449 -11.0247 -10.9096 -10.6998 -10.6858 -10.3598 -10.3261 -10.2516 -10.0797 -9.7042 -8.5195 1.6862 1.7999 2.5954 2.7959 2.9796 3.1633 3.4247 3.5568 3.8953 3.9837 4.1249 4.2338 4.5488 4.6654 4.6938 4.8573 4.9614 5.0160 5.1226 5.1574 5.3606 5.4128 5.5201 5.6866 5.7697 5.9321 6.1250 6.2330 6.2755 6.3742 6.5298 6.5634 6.6954 6.8093 6.8978 6.9270 7.0043 7.2801 7.3565 7.5088 7.6436 7.7492 7.8318 7.9460 8.1548 8.3583 8.4606 8.5506 8.7516 8.8227 9.0361 9.1565 9.3259 9.4275 9.5824 9.6350 9.9286 10.0055 10.2042 10.2419 10.4906 10.5172 10.6866 10.8813 10.9448 10.9946 11.1043 11.3079 11.5266 11.5687 11.6399 11.8197 12.0276 12.0644 12.2825 12.3453 12.4046 12.5681 12.5908 12.7366 12.8682 12.9862 13.0948 13.1437 13.2291 13.2524 13.3563 13.5404 13.6578 13.7129 13.7912 13.9300 14.0388 14.1711 14.2049 14.2719 14.3228 14.4619 14.6203 14.6829 14.7637 14.9227 14.9711 15.0960 15.1535 15.2833 15.3396 15.5301 15.5864 15.7136 15.8206 15.9099 16.0781 16.2960 16.3555 16.4837 16.5284 16.5922 16.6746 16.8710 16.9793 17.0444 17.1734 17.2869 17.4839 17.5201 17.7649 17.9105 17.9840 18.2227 18.3375 18.4711 18.5717 18.7046 18.8060 18.9254 19.1062 19.5487 19.7351 19.7975 19.8633 20.0348 20.1645 20.2872 20.3666 20.6985 20.8394 20.9715 21.0646 21.2082 21.3613 21.6503 21.9477 21.9976 22.1723 22.3365 22.5921 22.6154 22.8751 23.1102 23.2708 23.4981 23.5688 23.8934 24.0982 24.1861 24.5606 24.6285 24.7432 24.9132 25.1356 25.4491 25.6340 25.6880 25.8371 25.9488 26.2299 26.3056 26.4359 26.5736 26.7872 27.0276 27.1115 27.1908 27.2998 27.6208 27.7243 27.7639 27.8113 28.0759 28.2852 28.3693 28.6051 28.6402 28.7050 28.7796 28.8318 29.1416 29.2819 29.5061 29.6193 29.9389 29.9909 30.1314 30.2684 30.4541 30.5901 30.6769 30.8593 30.8722 30.9871 31.2152 31.3700 31.4971 31.5832 31.7694 31.8658 31.9382 32.0322 32.2693 32.5346 32.6519 32.8211 32.9710 33.0717 33.1908 33.3405 33.5529 33.5964 33.8693 33.9756 34.1049 34.1605 34.3394 34.5554 34.6698 34.8486 34.9597 35.2028 35.4016 35.5110 35.6269 35.7119 35.8468 36.0071 36.2563 36.2758 36.4001 36.7364 37.0427 37.1723 37.3537 37.3995 37.4215 37.6262 37.9410 38.1075 38.3022 38.5526 38.7052 38.9001 39.0398 39.0956 39.4672 39.6389 39.7466 39.9166 40.1220 40.1699 40.3165 40.5651 40.7314 40.9362 41.0501 41.1656 41.3792 41.5002 41.6119 41.8271 42.0326 42.1320 42.2721 42.3478 42.3931 42.6169 42.7893 43.0534 43.1564 43.2025 43.4167 43.5260 43.6001 43.6915 43.8060 43.9434 43.9820 44.1118 44.2727 44.3288 44.4917 44.5759 44.6583 44.9577 45.1398 45.3170 45.3599 45.4612 45.7285 45.8265 46.1164 46.3334 46.5642 46.6762 46.6960 46.9970 47.0746 47.1891 47.3129 47.6075 47.7447 47.9637 48.1058 48.2814 48.6070 48.6752 48.9532 49.0822 49.4146 49.4928 49.6185 49.8921 50.1175 50.3377 50.7808 50.8829 50.9353 51.4875 51.6786 51.9297 52.1800 52.3903 52.5844 52.6426 52.9117 53.3878 53.4470 53.7427 53.9238 54.1579 54.4741 54.9894 55.1640 55.3043 55.5188 55.8415 55.9719 56.8448 57.0590 57.1989 57.4572 57.5564 57.9761 58.1080 58.2078 58.7164 58.9475 59.3195 59.6264 59.7179 59.8805 59.9879 60.3979 60.7195 61.1178 61.2947 61.5779 61.6788 62.2230 62.3319 62.6755 63.0495 63.1608 63.4947 63.8672 64.1217 64.3912 64.4710 64.7577 64.9480 65.3102 65.7202 65.9825 66.0873 66.2969 66.5322 66.7739 66.9488 67.3606 68.1415 68.8098 68.8399 69.2883 69.7094 69.8810 70.1316 70.4549 70.7751 70.9047 71.1604 71.2619 71.4897 71.5377 71.6345 71.8387 72.2373 72.5227 72.7288 73.0763 73.1637 73.3496 73.4503 73.6422 73.8543 74.0063 74.4515 74.5523 74.8784 74.9580 75.1669 75.2268 75.7142 75.8121 76.0655 76.2160 76.2321 76.7521 76.8454 76.9968 77.1646 77.2991 77.5067 77.7571 77.9232 77.9963 78.3778 78.4155 78.4314 78.6688 78.7639 78.9773 79.1892 79.3437 79.5596 79.7597 79.8654 79.9593 80.0029 80.1354 80.3189 80.5358 80.7291 80.8265 80.9428 81.1182 81.3344 81.3427 81.5691 81.6837 81.7548 82.0519 82.1344 82.2422 82.4292 82.5317 82.5738 82.6331 82.8440 82.9794 83.1434 83.3332 83.4316 83.4658 83.6248 83.7458 83.8346 84.0262 84.1090 84.2437 84.4341 84.4882 84.6849 84.7574 84.8193 84.9646 85.1835 85.3353 85.4756 85.6904 85.7434 85.9956 86.1083 86.1445 86.5036 86.7139 86.8057 86.9979 87.0927 87.2777 87.3187 87.3463 87.4653 87.7705 87.7812 87.9134 88.2171 88.3041 88.5357 88.5631 88.6610 88.7424 89.0137 89.1588 89.3496 89.5351 89.6932 89.9341 90.0878 90.2597 90.4138 90.5281 90.7688 90.8487 91.1698 91.2542 91.3888 91.5124 91.7075 91.8273 92.2231 92.3526 92.4956 92.6202 92.7507 93.1403 93.2327 93.3465 93.4261 93.5155 93.6346 93.9500 94.0905 94.2005 94.3216 94.4950 94.5684 94.7421 94.8866 95.0304 95.1172 95.2911 95.5204 95.6625 95.8013 95.8069 96.0368 96.1462 96.4056 96.5501 96.6181 96.8428 97.0451 97.1858 97.3422 97.4745 97.6460 97.6638 97.9010 98.0712 98.2848 98.5311 98.6478 98.7913 98.9777 99.1371 99.2174 99.3711 99.7622 99.7882 99.9125 100.1282 100.4451 100.5424 100.6655 100.9274 101.1000 101.2243 101.4460 101.5974 101.7341 101.9002 102.1161 102.1928 102.2203 102.4426 102.6783 102.7675 103.1199 103.1920 103.3384 103.8040 103.8475 104.1517 104.3709 104.5964 104.7277 105.1094 105.2230 105.4156 105.4783 105.5900 105.7629 105.9349 106.3531 106.6373 106.6818 107.0107 107.1264 107.5661 107.8436 107.9767 108.1025 108.5018 108.6531 108.8411 108.9181 109.1269 109.2683 109.5083 109.6063 109.8897 110.0289 110.1125 110.3151 110.6238 110.6991 110.9847 111.1514 111.2280 111.3450 111.6128 111.6670 111.7640 112.0121 112.1273 112.2899 112.5479 112.7195 112.9468 113.0338 113.1391 113.2722 113.3634 113.6439 113.7482 113.8290 114.0982 114.3354 114.4930 114.6026 114.7398 114.8727 115.0673 115.3358 115.4041 115.5454 115.8141 115.9415 116.0700 116.2602 116.3938 116.6329 116.8012 116.8408 116.9498 117.1763 117.5189 117.5960 117.6548 117.9030 118.0949 118.2841 118.4741 118.5868 118.8208 118.9312 119.2300 119.4790 119.6212 119.8025 119.9521 120.3081 120.3555 120.4989 120.8326 121.0500 121.2395 121.5957 121.6505 121.8124 121.9735 122.4440 122.5039 122.7591 123.1065 123.5832 123.7348 123.9334 124.1484 124.2874 124.8014 124.9552 125.0946 125.5565 125.8626 125.9225 126.3251 126.6752 126.8034 127.0664 127.6103 127.7229 128.1712 128.5414 128.6301 129.2046 129.2682 129.6221 129.8424 129.9937 130.1181 130.4556 130.6142 130.6896 131.0266 131.0686 131.2800 131.5706 131.8474 132.1499 132.5700 132.9021 133.1441 133.4308 133.6997 134.0317 134.3352 134.3720 134.7425 134.9154 134.9855 135.1697 135.3059 135.6080 136.0012 136.1416 136.7326 136.8481 137.5605 137.8000 138.1341 138.6381 139.2639 139.3414 139.6186 139.7811 139.8562 140.1492 140.2843 140.4473 140.7588 141.2498 141.4661 141.5790 141.8172 142.0113 142.0419 142.2920 142.3727 142.5707 142.7647 143.2316 143.5013 143.6215 144.1540 144.2192 144.5333 144.6273 144.8725 145.0040 145.2712 145.4237 145.5723 145.6793 145.8277 145.9054 146.0270 146.1305 146.3240 146.5694 146.6992 147.1386 147.1683 147.4219 147.5479 147.9692 148.1737 148.4010 148.6338 148.8618 149.2320 149.5401 149.6346 149.7898 149.9059 150.0796 150.3625 150.5257 150.7072 150.9218 151.1542 151.1967 151.3983 151.5994 151.7748 152.0231 152.0834 152.2528 152.5045 152.9102 153.1455 153.6390 153.7035 153.7854 154.1055 154.3456 154.6754 154.8762 155.0261 155.4155 155.5949 155.6359 156.5762 156.7448 157.3899 157.4892 157.8865 158.0464 158.4485 158.6502 158.9709 159.1529 159.3732 159.4682 159.7620 159.9105 160.4285 160.4606 160.9642 161.2770 161.7645 162.1831 162.4518 162.7795 164.8561 165.1305 165.7095 166.8285 167.9177 168.5614 168.9135 169.3613 172.0415 172.3771 172.5142 173.1762 173.4228 176.2453 176.5501 176.7173 177.1037 178.7116 179.3506 179.8359 181.2018 182.7688 183.2120 186.2320 187.0474 187.9258 188.3520 189.3653 189.7076 192.5862 192.7839 193.1989 195.1795 196.1084 196.7100 196.9556 199.6491 200.5656 204.8955 206.5665 622.7570 626.4989 633.4500 635.4450 635.9791 637.5205 639.4714 642.2477 643.5593 643.7694 644.9354 647.0135 647.8753 649.3784 650.1569 650.6301 651.2476 902.8299 905.9702 1199.3462 1200.8201 1202.1212 1209.7751 -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 -0.282655 -0.456698 -0.441283 -0.485348 -0.123967 -0.135137 0.131288 -0.048043 -0.086486 -0.261580 -0.287968 -0.239565 0.390143 -0.040035 -0.219187 -0.289762 0.082726 0.293866 0.360137 -0.004378 -0.112278 -0.444879 0.126430 0.113490 0.092789 0.095638 0.095059 0.086093 0.100717 0.092696 0.097946 0.125316 0.103166 0.089055 0.085962 0.095379 0.109166 0.098425 0.133083 0.144910 0.123284 0.128746 0.144539 0.134712 0.284485 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 8.2827 8.4567 8.4413 8.4853 7.1240 7.1351 5.8687 6.0480 6.0865 6.2616 6.2880 6.2396 5.6099 6.0400 6.2192 6.2898 5.9173 5.7061 5.6399 6.0044 6.1123 6.4449 5.8736 0.8865 0.9072 0.9044 0.9049 0.9139 0.8993 0.9073 0.9021 0.8747 0.8968 0.9109 0.9140 0.9046 0.8908 0.9016 0.8669 0.8551 0.8767 0.8713 0.8555 0.8653 0.7155 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 -0.2827 -0.4567 -0.4413 -0.4853 -0.1240 -0.1351 0.1313 -0.0480 -0.0865 -0.2616 -0.2880 -0.2396 0.3901 -0.0400 -0.2192 -0.2898 0.0827 0.2939 0.3601 -0.0044 -0.1123 -0.4449 0.1264 0.1135 0.0928 0.0956 0.0951 0.0861 0.1007 0.0927 0.0979 0.1253 0.1032 0.0891 0.0860 0.0954 0.1092 0.0984 0.1331 0.1449 0.1233 0.1287 0.1445 0.1347 0.2845 2.1093 2.0385 2.0797 2.0339 3.0957 3.1676 3.7907 3.7945 3.8352 3.8943 3.8873 3.8028 4.1164 3.7093 3.9166 3.9362 3.8983 4.2074 4.3175 3.8808 3.9369 3.8970 3.4895 1.0037 1.0310 1.0027 1.0023 1.0048 1.0001 1.0210 0.9995 1.0035 0.9957 1.0094 0.9924 1.0082 1.0043 1.0034 1.0162 0.9927 1.0074 1.0057 0.9785 1.0017 0.9474 2.1093 2.0385 2.0797 2.0339 3.0957 3.1676 3.7907 3.7945 3.8352 3.8943 3.8873 3.8028 4.1164 3.7093 3.9166 3.9362 3.8983 4.2074 4.3175 3.8808 3.9369 3.8970 3.4895 1.0037 1.0310 1.0027 1.0023 1.0048 1.0001 1.0210 0.9995 1.0035 0.9957 1.0094 0.9924 1.0082 1.0043 1.0034 1.0162 0.9927 1.0074 1.0057 0.9785 1.0017 0.9474 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1336 0.9021 1.8580 1.9916 1.9039 0.9068 1.1310 1.0603 1.2626 0.9421 0.8836 0.9695 0.9222 0.9284 0.9258 0.8437 0.9491 1.0055 1.0108 1.0239 0.9931 0.9944 0.9846 0.9892 0.9967 0.9903 1.8316 0.9903 0.9565 0.9588 0.9842 1.0035 0.9813 0.9791 0.9914 1.0061 0.9887 0.9737 0.9827 0.9685 0.9627 1.2138 -0.1765 0.9785 0.9791 2.6803 0.9314 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 -0.025073125 -1071.567169515527 18.94082 -19.27683 -0.33601 -16.05707 14.61403 -1.44304 1.60914 -1.85694 -0.24780 1.50222 3.81834