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:-.1499,-.722,1.09;-1.3662,1.1563,1.0562;4.0572,-1.4947,2.7822;-3.7121,-.6116,.0769;-2.9349,-.3261,-1.1654;-2.2192,-.8655,.0861;-4.3397,.4932,.8909;-4.5556,-1.866,.0669;-2.6941,1.0372,-1.6794;-1.2465,-.0153,.7889;-2.1707,1.3321,-2.8747;.9382,-.0792,1.7568;-2.017,2.7575,-3.3118;-1.7033,.3188,-3.8759;1.6699,-1.0839,2.6364;1.974,.4003,.7674;3.1949,-.0632,1.0733;3.12,-.9537,2.2365;1.6139,1.2969,-.3564;4.4856,.2327,.3688;4.5769,-.4443,-.9191;4.6281,-1.0033,-1.9825;-3.0174,-1.0899,-1.9308;-1.923,-1.906,.0219;-4.4462,.1824,1.932;-3.7898,1.4289,.8856;-5.3418,.6981,.5088;-4.0974,-2.6643,-.5187;-4.709,-2.2432,1.0801;-5.538,-1.6621,-.364;-2.9935,1.8666,-1.0492;.5701,.7672,2.3417;1.3366,-2.1054,2.4376;1.5385,-.8998,3.7031;-2.4025,3.4605,-2.5734;-.9661,3.0001,-3.4911;-2.5398,2.9399,-4.2549;-1.6206,-.6901,-3.476;-2.3796,.2817,-4.7347;-.7227,.5952,-4.2706;2.4887,1.6412,-.9049;1.0658,2.1696,.002;.9614,.7832,-1.067;4.5952,1.3095,.2156;5.3256,-.0723,.9975;4.6789,-1.4981,-2.926; 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 1787.9649228886 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 1.452e-05 Time for diagonalization 0.455 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.258 sec Total time needed 0.720 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:-.1499,-.722,1.09;-1.3662,1.1563,1.0562;4.0572,-1.4947,2.7822;-3.7121,-.6116,.0769;-2.9349,-.3261,-1.1654;-2.2192,-.8655,.0861;-4.3397,.4932,.8909;-4.5556,-1.866,.0669;-2.6941,1.0372,-1.6794;-1.2465,-.0153,.7889;-2.1707,1.3321,-2.8747;.9382,-.0792,1.7568;-2.017,2.7575,-3.3118;-1.7033,.3188,-3.8759;1.6699,-1.0839,2.6364;1.974,.4003,.7674;3.1949,-.0632,1.0733;3.12,-.9537,2.2365;1.6139,1.2969,-.3564;4.4856,.2327,.3688;4.5769,-.4443,-.9191;4.6281,-1.0033,-1.9825;-3.0174,-1.0899,-1.9308;-1.923,-1.906,.0219;-4.4462,.1824,1.932;-3.7898,1.4289,.8856;-5.3418,.6981,.5088;-4.0974,-2.6643,-.5187;-4.709,-2.2432,1.0801;-5.538,-1.6621,-.364;-2.9935,1.8666,-1.0492;.5701,.7672,2.3417;1.3366,-2.1054,2.4376;1.5385,-.8998,3.7031;-2.4025,3.4605,-2.5734;-.9661,3.0001,-3.4911;-2.5398,2.9399,-4.2549;-1.6206,-.6901,-3.476;-2.3796,.2817,-4.7347;-.7227,.5952,-4.2706;2.4887,1.6412,-.9049;1.0658,2.1696,.002;.9614,.7832,-1.067;4.5952,1.3095,.2156;5.3256,-.0723,.9975;4.6789,-1.4981,-2.926; 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:-.1499,-.722,1.09;-1.3662,1.1563,1.0562;4.0572,-1.4947,2.7822;-3.7121,-.6116,.0769;-2.9349,-.3261,-1.1654;-2.2192,-.8655,.0861;-4.3397,.4932,.8909;-4.5556,-1.866,.0669;-2.6941,1.0372,-1.6794;-1.2465,-.0153,.7889;-2.1707,1.3321,-2.8747;.9382,-.0792,1.7568;-2.017,2.7575,-3.3118;-1.7033,.3188,-3.8759;1.6699,-1.0839,2.6364;1.974,.4003,.7674;3.1949,-.0632,1.0733;3.12,-.9537,2.2365;1.6139,1.2969,-.3564;4.4856,.2327,.3688;4.5769,-.4443,-.9191;4.6281,-1.0033,-1.9825;-3.0174,-1.0899,-1.9308;-1.923,-1.906,.0219;-4.4462,.1824,1.932;-3.7898,1.4289,.8856;-5.3418,.6981,.5088;-4.0974,-2.6643,-.5187;-4.709,-2.2432,1.0801;-5.538,-1.6621,-.364;-2.9935,1.8666,-1.0492;.5701,.7672,2.3417;1.3366,-2.1054,2.4376;1.5385,-.8998,3.7031;-2.4025,3.4605,-2.5734;-.9661,3.0001,-3.4911;-2.5398,2.9399,-4.2549;-1.6206,-.6901,-3.476;-2.3796,.2817,-4.7347;-.7227,.5952,-4.2706;2.4887,1.6412,-.9049;1.0658,2.1696,.002;.9614,.7832,-1.067;4.5952,1.3095,.2156;5.3256,-.0723,.9975;4.6789,-1.4981,-2.926; 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 2753 GEPOL Volume 2204.4444 GEPOL Surface-area 1309.0729 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -964.17078138 1787.96492289 -2752.13570427 -4860.84836572 2108.71266145 -0.03113926 -1923.93051467 959.75973329 2.00459599 81.000084063569 81.000084063569 162.000168127139 -94.694783293469 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 -524.7439 -523.1340 -523.0265 -283.3818 -282.2225 -281.6118 -280.6835 -280.4324 -280.2981 -280.1087 -280.0205 -280.0029 -279.9930 -279.7897 -279.7753 -279.5628 -279.5108 -279.2879 -279.2039 -279.1971 -279.1599 -279.1377 -33.6415 -31.7658 -31.1254 -27.3611 -27.0477 -25.1891 -25.1026 -23.8910 -23.4481 -23.0846 -22.4703 -21.9459 -21.7976 -21.6447 -21.3921 -20.1554 -18.7568 -18.3451 -17.9618 -17.6405 -17.2916 -16.9929 -16.4685 -16.1651 -15.8286 -15.7084 -15.6209 -15.4366 -15.1706 -14.8694 -14.7175 -14.4675 -14.3810 -14.1873 -14.0743 -13.9664 -13.7436 -13.6092 -13.4241 -13.2625 -13.0628 -12.9441 -12.9087 -12.7616 -12.7031 -12.5322 -12.3096 -12.2694 -12.0545 -11.3192 -11.1233 -10.9530 -10.4062 -10.3201 -10.1600 -10.0836 -9.6946 -9.5281 -8.4765 0.5858 1.8836 2.7952 2.9403 2.9723 3.2523 3.4851 3.5389 3.7539 3.9970 4.0934 4.4183 4.5493 4.6241 4.6667 4.7175 4.9833 5.0279 5.2081 5.2532 5.4116 5.4396 5.5119 5.5985 5.6951 5.9207 6.0190 6.2458 6.2602 6.3686 6.4041 6.4720 6.5671 6.7212 6.7398 6.8147 6.9046 6.9888 7.1133 7.2597 7.4449 7.4917 7.7433 7.8522 7.9652 8.0751 8.1203 8.1667 8.3413 8.4937 8.5678 8.7960 8.9168 9.0573 9.2116 9.4304 9.6295 9.7854 9.9864 10.0676 10.2650 10.3605 10.5615 10.6622 10.6837 10.8749 11.0629 11.1058 11.2910 11.3516 11.3833 11.5811 11.8735 11.9938 12.1084 12.3220 12.4434 12.5072 12.5591 12.6407 12.6900 12.7836 12.8817 12.9552 13.1256 13.2004 13.3549 13.4547 13.5290 13.5826 13.6905 13.8133 13.9652 13.9833 14.0301 14.1541 14.1852 14.2493 14.4038 14.4537 14.5383 14.6748 14.7485 14.8333 14.9127 14.9222 15.0595 15.1451 15.2002 15.3283 15.3802 15.5245 15.6285 15.7943 15.8739 15.8854 15.9794 16.0848 16.1787 16.2465 16.4448 16.5984 16.6359 16.7668 16.9116 17.0664 17.2170 17.2697 17.4125 17.5384 17.5604 17.8672 17.9798 18.1447 18.2857 18.3839 18.5528 18.7079 18.8857 19.1049 19.2876 19.4694 19.6412 19.7698 19.9085 20.0522 20.3732 20.4889 20.5663 20.6032 20.8280 21.0166 21.0644 21.3054 21.4603 21.7589 22.1213 22.2406 22.4773 22.5354 22.6107 22.8522 23.0156 23.4152 23.4811 23.9540 24.0675 24.2457 24.4208 24.6516 24.8305 24.9608 25.0827 25.1746 25.2890 25.3586 25.5962 25.8618 26.1439 26.3313 26.3698 26.5000 26.7032 26.8083 27.0515 27.1772 27.3918 27.6243 27.7114 27.8948 27.9247 28.0739 28.2573 28.2720 28.4110 28.5898 28.7549 28.8297 28.9529 29.1468 29.2403 29.3273 29.5661 29.6072 29.6819 29.7744 29.9577 30.0455 30.2553 30.4032 30.4798 30.5678 30.7156 30.9141 31.1948 31.2450 31.3099 31.4582 31.6242 31.8101 32.0605 32.1299 32.2797 32.3350 32.4712 32.6104 32.8182 32.8736 32.9360 33.1905 33.2112 33.4299 33.6798 33.7039 34.0193 34.0663 34.2473 34.3679 34.4579 34.5830 34.7523 34.9909 35.1359 35.4756 35.6044 35.6858 35.7608 35.9541 36.3462 36.3933 36.4374 36.5565 36.7797 37.0416 37.1394 37.4505 37.5047 37.6931 37.7868 37.8001 38.0452 38.1036 38.3145 38.4165 38.5457 38.7232 38.8411 39.0443 39.1366 39.4021 39.5244 39.6501 39.9137 39.9983 40.0698 40.4321 40.8625 40.9506 41.0156 41.1689 41.3291 41.4290 41.5160 41.5711 41.7362 41.9428 42.0605 42.2383 42.3563 42.3724 42.6133 42.7440 42.7693 42.9070 43.0136 43.1236 43.2532 43.3078 43.4550 43.4984 43.7760 43.7871 43.8769 44.0336 44.0916 44.2229 44.4045 44.5194 44.6095 44.8276 44.8833 45.0299 45.2656 45.5001 45.6176 45.8230 45.9469 46.0635 46.1822 46.4099 46.5721 46.8958 46.9406 46.9888 47.1923 47.4159 47.4752 47.7346 47.7561 48.1621 48.3475 48.4164 48.7095 48.9300 49.0187 49.3084 49.4726 49.6948 50.0818 50.3594 50.5155 50.6964 51.0700 51.0948 51.6270 51.8206 52.1585 52.2143 52.3775 52.9671 53.3324 53.6268 53.9499 54.0459 54.4032 54.5845 55.1116 55.3438 55.6299 55.9826 56.1396 56.4958 56.6735 57.1553 57.2525 57.5376 57.7780 57.9045 58.0328 58.2777 58.7300 58.8552 59.2576 59.6416 59.8178 60.0519 60.3927 60.5667 60.8532 61.1719 61.4528 61.8489 61.9619 62.3804 62.6476 62.8896 63.2715 63.5177 63.6233 63.8290 64.3418 64.5314 64.8003 65.0133 65.4248 65.9064 66.3379 66.6439 66.9805 67.0182 67.4257 67.8042 68.0250 68.3903 68.9571 69.0647 69.3993 69.5876 70.0285 70.2272 70.2941 70.7376 70.9251 71.1719 71.2260 71.4464 71.7246 71.8390 72.0973 72.3531 72.5526 72.7024 72.7337 72.9555 73.2735 73.4940 73.5580 73.5947 73.8181 74.0860 74.3153 74.5028 74.6132 74.8626 75.0383 75.2336 75.6636 75.7248 75.9649 76.1531 76.2933 76.4770 76.8141 76.9361 77.0941 77.2721 77.5492 77.7110 77.8290 78.1263 78.2717 78.3658 78.4647 78.6538 78.7306 78.9660 79.0750 79.2759 79.3603 79.4864 79.7725 79.8554 79.9302 80.1509 80.2429 80.3560 80.5889 80.6558 80.7319 80.8731 81.0576 81.2777 81.4797 81.5607 81.6452 81.7941 81.8488 82.0801 82.1741 82.2804 82.5141 82.6482 82.7940 82.9696 83.0188 83.1771 83.3664 83.5389 83.6134 83.7275 83.9704 84.0134 84.0837 84.2249 84.4418 84.5977 84.7016 84.7895 84.8351 85.1030 85.2857 85.3902 85.5837 85.6071 85.7062 85.8053 86.0147 86.1550 86.2315 86.3235 86.5116 86.7109 86.8488 86.9144 87.0320 87.1484 87.2730 87.3712 87.5717 87.6922 87.9640 88.0468 88.2395 88.4288 88.4769 88.5122 88.7633 88.8800 89.0946 89.2344 89.4550 89.5165 89.9000 89.9776 90.3128 90.3741 90.4923 90.6694 90.7001 90.9523 91.1999 91.2448 91.2838 91.5070 91.7666 91.9099 92.0659 92.2410 92.3599 92.4932 92.6120 92.6876 92.9352 93.1789 93.3851 93.4268 93.6551 93.7309 93.9419 94.0417 94.1009 94.2064 94.3194 94.4897 94.7825 94.9489 95.0730 95.1175 95.3667 95.4536 95.6186 95.8972 96.1270 96.3143 96.4182 96.5528 96.7024 96.8438 97.0150 97.1767 97.2787 97.4141 97.5573 97.7412 98.0390 98.1158 98.1991 98.5741 98.6612 99.0104 99.0764 99.1321 99.2333 99.3892 99.5089 99.5969 99.8884 99.9951 100.1138 100.3210 100.3935 100.4986 100.5387 100.6757 100.8792 101.0042 101.2191 101.2266 101.7094 101.8442 101.9790 102.2020 102.4054 102.5923 102.9143 102.9429 103.0683 103.4876 103.6056 103.7241 103.8590 104.0812 104.2292 104.4088 104.5210 104.6761 104.7386 104.9744 105.2564 105.5536 105.7867 105.9691 106.0233 106.3599 106.8250 107.1459 107.2867 107.3339 107.5532 107.8165 107.9110 108.0757 108.3530 108.4967 108.6514 109.0025 109.0598 109.2321 109.3017 109.4089 109.5046 109.5642 109.7651 109.9422 110.0177 110.3136 110.3595 110.5611 110.8852 110.9577 111.0647 111.1219 111.4035 111.6717 111.7801 111.9547 112.0874 112.3703 112.6585 112.6815 112.7658 112.8866 113.0433 113.1328 113.4132 113.5131 113.5999 113.8511 113.9983 114.0717 114.3077 114.5129 114.6100 114.7765 114.8380 115.0840 115.1111 115.2340 115.3526 115.6522 115.8428 115.9672 116.2753 116.3657 116.4263 116.6789 116.7453 116.8408 116.9848 117.1045 117.1394 117.3534 117.4413 117.5824 117.8807 117.9786 118.2091 118.2564 118.4544 118.6405 118.8298 119.0091 119.4377 119.6256 119.6724 119.8610 120.0270 120.1666 120.3971 120.4678 120.5490 121.0906 121.1730 121.3098 121.6174 121.7546 121.7996 121.9478 122.4125 122.6534 122.9859 123.1669 123.4455 123.5500 123.8336 123.9624 124.1714 124.3567 124.8126 125.0297 125.5086 125.7882 126.0828 126.2214 126.5506 126.7890 127.1654 127.3395 127.7919 128.0122 128.1613 128.3373 128.4183 128.7760 129.2315 129.5203 129.6331 130.0507 130.0794 130.1997 130.4041 130.6887 130.7618 130.9829 131.2543 131.3679 131.5987 131.7481 131.8183 132.3098 132.9569 133.2070 133.2742 133.4260 133.7771 133.9745 134.0553 134.1466 134.3431 134.6071 134.6545 135.3891 135.5393 136.2119 136.6683 137.2405 137.4302 137.4939 138.0575 138.1899 138.5799 138.7765 139.0755 139.1704 140.2889 140.5101 140.6736 140.8811 141.0608 141.3385 141.4138 141.5562 141.7133 141.8799 142.2212 142.5563 142.7765 142.8958 143.0272 143.4333 143.6424 143.9000 143.9723 144.0745 144.6052 144.6589 144.8266 145.1959 145.2470 145.4155 145.4702 145.6406 145.8995 146.1287 146.2779 146.4692 146.5623 146.7668 146.8417 147.3498 147.5065 147.6613 147.7932 148.1654 148.2721 148.6089 148.7021 148.7591 149.1392 149.3337 149.5015 149.6657 149.9846 150.1941 150.2901 150.4795 150.5778 150.6885 150.9878 151.2376 151.3421 151.5294 151.7894 152.2345 152.3333 152.5174 152.6620 153.0424 153.4867 153.7360 153.8346 154.3923 155.0128 155.1066 155.4986 155.6694 156.8396 157.1079 157.1448 157.3747 157.6758 157.8032 157.8802 158.2566 158.4456 158.9912 159.1098 159.2101 159.3657 159.6698 159.6978 160.1234 160.6453 160.9385 161.3044 161.5697 162.0489 163.4126 165.1503 168.1980 168.6465 168.8881 171.5534 172.5880 173.2051 176.2376 176.8767 177.9622 178.6198 179.9464 182.2269 182.5560 185.5117 185.9391 187.3020 188.5379 189.6034 193.3138 194.1273 194.9353 196.0227 196.6003 199.3473 205.4222 208.1477 614.1000 621.8414 626.0427 632.4453 633.7907 635.2962 637.3490 639.7261 640.3641 641.4432 643.1568 643.8124 644.6927 645.3285 647.6637 648.4771 650.1912 651.1528 651.3250 1198.7049 1201.8600 1214.2563 -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 -0.293200 -0.466369 -0.444911 0.109933 0.001971 -0.063442 -0.289530 -0.261161 -0.281697 0.368221 -0.030431 0.242500 -0.225051 -0.272177 -0.130709 -0.014940 -0.090408 0.284507 -0.261128 -0.105765 -0.455684 0.041973 0.108163 0.093272 0.099794 0.096030 0.097678 0.086868 0.094828 0.095375 0.121410 0.104305 0.101620 0.099358 0.088028 0.092760 0.095093 0.091540 0.107110 0.093561 0.102173 0.120495 0.115055 0.132870 0.112377 0.287738 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 8.2932 8.4664 8.4449 5.8901 5.9980 6.0634 6.2895 6.2612 6.2817 5.6318 6.0304 5.7575 6.2251 6.2722 6.1307 6.0149 6.0904 5.7155 6.2611 6.1058 6.4557 5.9580 0.8918 0.9067 0.9002 0.9040 0.9023 0.9131 0.9052 0.9046 0.8786 0.8957 0.8984 0.9006 0.9120 0.9072 0.9049 0.9085 0.8929 0.9064 0.8978 0.8795 0.8849 0.8671 0.8876 0.7123 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 -0.2932 -0.4664 -0.4449 0.1099 0.0020 -0.0634 -0.2895 -0.2612 -0.2817 0.3682 -0.0304 0.2425 -0.2251 -0.2722 -0.1307 -0.0149 -0.0904 0.2845 -0.2611 -0.1058 -0.4557 0.0420 0.1082 0.0933 0.0998 0.0960 0.0977 0.0869 0.0948 0.0954 0.1214 0.1043 0.1016 0.0994 0.0880 0.0928 0.0951 0.0915 0.1071 0.0936 0.1022 0.1205 0.1151 0.1329 0.1124 0.2877 2.1260 2.0229 2.0626 3.7748 3.7553 3.8437 3.8916 3.8960 3.8796 4.1201 3.7391 3.7858 3.9279 3.9452 3.8988 3.7144 3.5202 4.0657 3.9387 3.8852 3.8322 3.5394 1.0036 1.0301 0.9992 1.0205 0.9997 1.0048 1.0027 1.0021 1.0110 1.0284 1.0289 1.0240 1.0091 0.9965 0.9956 1.0065 0.9956 0.9981 1.0048 1.0076 0.9964 0.9884 1.0193 0.9466 2.1260 2.0229 2.0626 3.7748 3.7553 3.8437 3.8916 3.8960 3.8796 4.1201 3.7391 3.7858 3.9279 3.9452 3.8988 3.7144 3.5202 4.0657 3.9387 3.8852 3.8322 3.5394 1.0036 1.0301 0.9992 1.0205 0.9997 1.0048 1.0027 1.0021 1.0110 1.0284 1.0289 1.0240 1.0091 0.9965 0.9956 1.0065 0.9956 0.9981 1.0048 1.0076 0.9964 0.9884 1.0193 0.9466 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1511 0.8127 1.8293 2.0086 0.9554 0.9126 0.9332 0.9276 0.8257 0.9690 1.0162 1.0190 1.0335 0.9887 0.9963 0.9891 0.9863 0.9934 0.9937 1.8564 0.9755 0.9641 0.9558 0.9221 0.9820 0.9782 1.0013 0.9843 0.9784 1.0070 0.9830 0.9841 1.0108 0.9760 0.9768 1.6654 0.9423 0.9980 0.8987 1.0037 0.9821 0.9664 1.1387 -0.1363 0.9948 0.9872 2.6699 0.9352 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 -0.022174938 -964.192956314758 -22.39600 20.81599 -1.58001 6.18387 -5.82625 0.35763 -16.00049 14.72208 -1.27840 2.06365 5.24538