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 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 H H 1 1 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 3 3 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.7571,-.7317,.5331;-.8414,.8983,2.06;2.134,-1.1404,1.4865;2.1017,-.3738,.1986;1.2753,.1075,1.3811;1.5125,-2.516,1.5275;3.3399,-1.0224,2.3885;3.2232,.4664,-.2667;-.1988,.139,1.3736;3.7368,.496,-1.501;3.2653,-.3502,-2.6446;4.86,1.4294,-1.841;-2.1857,-.687,.3613;-2.5423,.3286,-.6934;-2.5867,-2.0364,-.0253;-2.0531,.0622,-2.0873;-3.2628,1.3967,-.3517;-3.6971,2.4826,-1.2897;-2.9479,-3.1323,-.356;-4.8499,3.3102,-.7393;1.5251,-.8548,-.5832;1.6772,.9641,1.9115;.759,-2.6771,.7603;2.2899,-3.2681,1.3777;1.0541,-2.7125,2.4991;4.1415,-1.6778,2.0413;3.7388,-.01,2.4382;3.0852,-1.3227,3.4069;3.6551,1.1349,.4726;2.7955,.2676,-3.415;4.1107,-.8481,-3.1256;2.5524,-1.1213,-2.3592;5.7431,.8781,-2.1754;4.5827,2.0933,-2.6646;5.1527,2.0509,-.9946;-2.6706,-.4349,1.3082;-1.1704,-.5778,-2.0964;-2.8141,-.4389,-2.691;-1.7862,.984,-2.6036;-3.5629,1.5067,.6875;-3.9788,2.0558,-2.2557;-2.8473,3.1432,-1.4953;-3.2672,-4.1085,-.646;-4.5757,3.8003,.1965;-5.1445,4.0881,-1.4443;-5.7281,2.6926,-.5444; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1554.0358013764 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 1.180e-05 Time for diagonalization 0.544 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.435 sec Total time needed 0.984 sec 8 8 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 1 1 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.7571,-.7317,.5331;-.8414,.8983,2.06;2.134,-1.1404,1.4865;2.1017,-.3738,.1986;1.2753,.1075,1.3811;1.5125,-2.516,1.5275;3.3399,-1.0224,2.3885;3.2232,.4664,-.2667;-.1988,.139,1.3736;3.7368,.496,-1.501;3.2653,-.3502,-2.6446;4.86,1.4294,-1.841;-2.1857,-.687,.3613;-2.5423,.3286,-.6934;-2.5867,-2.0364,-.0253;-2.0531,.0622,-2.0873;-3.2628,1.3967,-.3517;-3.6971,2.4826,-1.2897;-2.9479,-3.1323,-.356;-4.8499,3.3102,-.7393;1.5251,-.8548,-.5832;1.6772,.9641,1.9115;.759,-2.6771,.7603;2.2899,-3.2681,1.3777;1.0541,-2.7125,2.4991;4.1415,-1.6778,2.0413;3.7388,-.01,2.4382;3.0852,-1.3227,3.4069;3.6551,1.1349,.4726;2.7955,.2676,-3.415;4.1107,-.8481,-3.1256;2.5524,-1.1213,-2.3592;5.7431,.8781,-2.1754;4.5827,2.0933,-2.6646;5.1527,2.0509,-.9946;-2.6706,-.4349,1.3082;-1.1704,-.5778,-2.0964;-2.8141,-.4389,-2.691;-1.7862,.984,-2.6036;-3.5629,1.5067,.6875;-3.9788,2.0558,-2.2557;-2.8473,3.1432,-1.4953;-3.2672,-4.1085,-.646;-4.5757,3.8003,.1965;-5.1445,4.0881,-1.4443;-5.7281,2.6926,-.5444; 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" 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.7571,-.7317,.5331;-.8414,.8983,2.06;2.134,-1.1404,1.4865;2.1017,-.3738,.1986;1.2753,.1075,1.3811;1.5125,-2.516,1.5275;3.3399,-1.0224,2.3885;3.2232,.4664,-.2667;-.1988,.139,1.3736;3.7368,.496,-1.501;3.2653,-.3502,-2.6446;4.86,1.4294,-1.841;-2.1857,-.687,.3613;-2.5423,.3286,-.6934;-2.5867,-2.0364,-.0253;-2.0531,.0622,-2.0873;-3.2628,1.3967,-.3517;-3.6971,2.4826,-1.2897;-2.9479,-3.1323,-.356;-4.8499,3.3102,-.7393;1.5251,-.8548,-.5832;1.6772,.9641,1.9115;.759,-2.6771,.7603;2.2899,-3.2681,1.3777;1.0541,-2.7125,2.4991;4.1415,-1.6778,2.0413;3.7388,-.01,2.4382;3.0852,-1.3227,3.4069;3.6551,1.1349,.4726;2.7955,.2676,-3.415;4.1107,-.8481,-3.1256;2.5524,-1.1213,-2.3592;5.7431,.8781,-2.1754;4.5827,2.0933,-2.6646;5.1527,2.0509,-.9946;-2.6706,-.4349,1.3082;-1.1704,-.5778,-2.0964;-2.8141,-.4389,-2.691;-1.7862,.984,-2.6036;-3.5629,1.5067,.6875;-3.9788,2.0558,-2.2557;-2.8473,3.1432,-1.4953;-3.2672,-4.1085,-.646;-4.5757,3.8003,.1965;-5.1445,4.0881,-1.4443;-5.7281,2.6926,-.5444; 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 2787 GEPOL Volume 2142.4243 GEPOL Surface-area 1299.5490 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -852.00927030 1554.03580138 -2406.04507168 -4241.44103377 1835.39596209 -0.02178303 -1699.98046107 847.97119077 2.00476205 75.000048153403 75.000048153403 150.000096306807 -85.212802737515 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7728 -523.0232 -283.3872 -282.0812 -280.3132 -280.0381 -279.9793 -279.9205 -279.8866 -279.8067 -279.7482 -279.5722 -279.4475 -279.3092 -279.2862 -279.1827 -279.1818 -279.1554 -279.1506 -279.0880 -33.7018 -31.1231 -27.3853 -26.0024 -25.1581 -24.6727 -23.6082 -23.2754 -22.7302 -21.9708 -21.8200 -21.7380 -21.6752 -20.4640 -19.7204 -18.6298 -18.0889 -17.6853 -17.4707 -17.0798 -16.3927 -16.2115 -16.1831 -15.5737 -15.3222 -15.0428 -14.8459 -14.7064 -14.4557 -14.3041 -14.2451 -13.8564 -13.6327 -13.4383 -13.1390 -12.9146 -12.8840 -12.8441 -12.7640 -12.6971 -12.5308 -12.3417 -12.1861 -11.9879 -11.9364 -11.7494 -11.4966 -11.1840 -11.1395 -10.7845 -10.4245 -10.2582 -9.9385 -9.0993 -8.3965 1.8658 2.0126 2.8322 2.8653 3.0112 3.4271 3.5573 3.7163 3.7634 4.1631 4.2292 4.3549 4.5033 4.7501 4.7882 4.8794 5.0334 5.1511 5.2621 5.3783 5.5041 5.5929 5.6199 5.7242 5.9494 5.9762 6.0795 6.1388 6.3517 6.3823 6.4618 6.5075 6.6927 6.7025 6.8030 7.0482 7.0760 7.2567 7.3330 7.5005 7.5782 7.7129 7.7599 7.8616 7.9655 8.1748 8.2131 8.2963 8.4476 8.6736 8.8765 8.9456 9.0726 9.2771 9.3624 9.5385 9.7783 9.8635 9.9887 10.1436 10.2173 10.5589 10.6563 10.7571 10.7968 10.8937 10.9989 11.0814 11.2361 11.3917 11.5530 11.9392 11.9981 12.1590 12.2289 12.2902 12.4437 12.5029 12.5619 12.6985 12.8900 13.0179 13.1078 13.1754 13.2804 13.4236 13.5012 13.6709 13.6858 13.9066 13.9640 14.0480 14.1834 14.2791 14.3404 14.4631 14.5625 14.6415 14.7285 14.9045 14.9519 15.0749 15.0947 15.2038 15.2442 15.3656 15.4705 15.5514 15.6100 15.7554 15.7819 15.8824 16.0226 16.0665 16.1558 16.2350 16.3949 16.4895 16.7076 16.7548 16.8598 16.9041 17.1129 17.2020 17.3424 17.4033 17.5702 17.6368 17.7851 17.9639 18.2322 18.4406 18.5742 18.7624 19.0519 19.1352 19.2157 19.5086 19.6777 19.7268 20.0100 20.1405 20.2493 20.3274 20.4612 20.5962 20.7147 20.9614 21.1108 21.2505 21.6802 21.8360 22.2601 22.2970 22.4822 22.6535 22.8499 22.8938 23.2111 23.5036 23.5882 23.7264 23.8826 24.2345 24.4218 24.4985 24.8182 25.0789 25.1568 25.6135 25.6933 25.7815 26.0506 26.3366 26.4136 26.5617 26.6689 26.9663 26.9858 27.2376 27.4837 27.5375 27.7159 27.9157 28.0497 28.1130 28.2781 28.3276 28.4010 28.4867 28.6947 28.8731 29.0620 29.1803 29.2600 29.3653 29.5107 29.5498 29.6944 29.8279 29.9026 30.0967 30.1341 30.4378 30.5854 30.7121 30.8379 30.9852 31.1111 31.2472 31.3310 31.4379 31.7179 31.9193 31.9719 32.1393 32.2318 32.5743 32.5862 32.9019 32.9444 33.1159 33.2504 33.3885 33.5625 33.6791 33.6996 34.0179 34.1453 34.3659 34.5230 34.7041 34.8309 34.9039 35.0555 35.1712 35.5720 35.7176 35.9090 35.9816 36.0917 36.2259 36.3076 36.4063 36.6062 36.7687 36.7965 37.1027 37.1857 37.3760 37.5313 37.7671 37.9068 37.9984 38.2170 38.4917 38.5229 38.7876 38.9651 39.1518 39.1733 39.4463 39.5439 39.8957 40.0383 40.2721 40.3184 40.4193 40.6976 40.8931 40.9603 41.2398 41.3355 41.4371 41.6099 41.6720 41.8238 41.9248 42.0144 42.2533 42.3275 42.3817 42.4773 42.5662 42.7121 42.7584 42.8430 43.0725 43.1647 43.3334 43.4020 43.4714 43.6068 43.7120 43.8672 43.9357 44.1124 44.1758 44.2408 44.4062 44.5302 44.6534 44.9236 44.9573 45.1602 45.3030 45.3652 45.5689 45.6825 45.8570 46.1225 46.3201 46.3813 46.5418 46.6324 46.8020 46.8480 46.8850 47.1838 47.3382 47.6134 47.6643 47.9144 48.2595 48.4698 48.7837 48.9781 49.1266 49.4490 49.6340 49.6632 49.8752 50.0590 50.6125 50.7371 51.0759 51.4438 51.6662 52.0513 52.1852 52.5322 52.9403 53.0489 53.5330 53.9399 54.0231 54.2775 55.0480 55.4142 55.5806 56.3522 56.5949 56.9507 57.2027 57.4936 57.6235 58.0388 58.5812 58.7279 58.8578 59.2641 59.6738 59.7086 59.8975 60.1582 60.4827 60.8234 61.0649 61.2693 61.5645 62.0047 62.3500 62.6036 62.6968 63.1733 63.2107 63.7968 63.8950 64.2784 64.6759 64.9336 65.2283 65.7841 66.3278 66.3705 66.7233 66.9149 67.2421 67.7882 68.0488 68.4987 68.9899 69.3041 69.7935 70.0006 70.1437 70.6373 70.7851 70.8112 71.0995 71.2599 71.2814 71.4350 71.6115 71.7687 72.0564 72.1748 72.2408 72.4172 72.4845 72.7862 73.1064 73.1834 73.2407 73.5442 73.6977 73.9462 74.4400 74.7179 74.7943 75.0052 75.4163 75.4860 75.6526 76.1498 76.4713 76.7431 76.8973 77.1455 77.1880 77.4291 77.4517 77.5503 77.8278 77.9340 78.3373 78.5539 78.6741 78.7663 79.0529 79.1104 79.2311 79.2805 79.4495 79.5055 79.7433 79.8654 80.1069 80.2733 80.4138 80.5210 80.7291 80.7782 81.0132 81.1051 81.2736 81.2821 81.4321 81.5552 81.6875 81.8405 82.0189 82.1627 82.2857 82.3871 82.4870 82.5830 82.6531 82.8723 83.0891 83.1282 83.1470 83.3329 83.3949 83.5726 83.7276 83.8073 84.0589 84.1365 84.3147 84.4175 84.6110 84.7245 84.8840 85.0677 85.2585 85.3557 85.3762 85.6350 85.6910 85.9232 86.2151 86.3054 86.4162 86.4672 86.6469 86.8346 86.8629 87.0575 87.2621 87.3899 87.5162 87.5828 87.7288 87.7581 87.8300 88.1370 88.2469 88.4379 88.5823 88.7144 88.8301 89.1962 89.3330 89.4185 89.6200 89.6776 89.9061 89.9466 90.1517 90.3308 90.5099 90.6090 90.7641 90.8545 91.2053 91.4434 91.5896 91.7197 91.9062 91.9406 92.2837 92.3600 92.5850 92.7313 92.8599 93.0019 93.1856 93.3875 93.4960 93.7472 93.9178 94.0597 94.1219 94.2260 94.3374 94.6447 94.8718 94.9339 95.0659 95.1967 95.3462 95.5403 95.7918 95.8850 96.0300 96.2189 96.6247 96.7206 96.8972 97.0605 97.0998 97.3573 97.4598 97.7194 97.7651 98.0781 98.2511 98.3930 98.4987 98.6648 98.7893 98.9604 99.1087 99.1624 99.3115 99.3486 99.5881 99.7343 99.8361 99.9781 100.1243 100.3880 100.4863 100.7149 101.1209 101.2552 101.3507 101.5513 101.6540 101.8058 101.9436 102.0294 102.1895 102.2802 102.3760 102.5704 102.6950 102.9806 103.3066 103.5222 103.6080 103.8465 103.9459 104.3028 104.5425 104.6683 104.8641 105.0221 105.4444 105.6500 105.7855 105.9149 106.0345 106.2792 106.6254 106.7431 107.0373 107.2122 107.5127 107.7643 107.9407 107.9970 108.4864 108.6813 108.7798 108.9457 109.0494 109.1329 109.2206 109.4406 109.5390 109.9291 109.9749 110.0898 110.1633 110.2129 110.3966 110.5871 110.7083 110.7583 110.9961 111.2002 111.4533 111.5244 111.7115 111.8315 111.8924 112.1122 112.1808 112.4210 112.5031 112.8704 112.9356 112.9899 113.0741 113.3048 113.3988 113.5933 113.6046 113.8481 113.9785 114.1941 114.3269 114.4096 114.6506 114.8897 114.9129 114.9944 115.2280 115.5192 115.5301 115.6562 115.9706 116.0932 116.3652 116.5619 116.6388 116.8219 116.9217 117.0210 117.1007 117.3263 117.3652 117.4426 117.5922 117.7345 117.9167 118.0911 118.1724 118.5401 118.5543 118.8797 119.2627 119.4865 119.5715 119.6232 119.7971 119.9751 120.2215 120.2706 120.4245 120.5855 120.7928 120.8960 121.2989 121.3813 121.6797 121.8871 122.0491 122.4375 122.8428 122.9996 123.1260 123.4662 123.6091 123.7867 124.0216 124.1322 124.4828 124.7264 125.3595 125.4203 125.6768 125.9427 126.0895 126.2381 126.4819 126.8584 127.0527 127.5737 127.6587 127.8007 128.0490 128.2609 128.7613 129.1320 129.1705 129.5030 129.7436 129.8120 130.1373 130.2268 130.4021 130.4785 130.7512 130.8267 131.0663 131.3844 131.5189 131.9221 132.2181 132.7434 133.1306 133.2850 133.5693 133.6678 134.1075 134.2276 134.3216 134.4269 134.8595 134.9563 135.2245 135.4283 136.1334 136.3653 136.4257 137.0825 137.3241 137.8869 138.0693 138.7465 139.0066 139.0831 139.5407 139.8880 140.0078 140.2125 140.3631 140.8017 140.9164 141.1176 141.1518 141.4276 141.6644 141.7766 141.9401 142.2055 142.2992 142.9548 143.2005 143.4686 143.6406 143.9897 144.4982 144.7401 144.9706 145.2132 145.3536 145.4397 145.5031 145.9131 146.1172 146.2783 146.4173 146.6293 146.7311 147.0701 147.3465 147.3826 147.8654 148.0980 148.3695 148.4798 148.5618 148.7986 148.9343 149.0487 149.2269 149.4018 149.7248 150.1391 150.2746 150.3244 150.4626 150.5590 150.6946 150.8450 151.2023 151.2812 151.4754 151.6534 151.9241 152.1274 152.3192 152.5612 152.8226 153.2763 153.4244 153.5964 153.6497 154.1312 154.5865 154.8654 155.0741 155.3578 156.6915 156.7943 157.1302 157.2842 157.6726 157.8057 157.9077 158.0151 158.1758 158.4483 158.7731 158.8858 159.0326 159.4489 159.8717 160.0871 160.2199 160.2905 160.4045 161.4179 161.6856 164.0759 165.0341 165.9901 167.9833 168.7665 169.5709 172.4947 172.8504 175.9268 177.4612 179.0207 182.0955 187.2939 187.4634 188.2888 193.8012 193.9132 196.3000 198.8587 205.8793 208.0151 621.8168 622.1996 626.6102 630.8728 631.1486 639.1304 640.1861 641.5955 642.1944 643.0275 643.3931 644.7937 646.7516 647.2792 648.0550 650.0817 651.5793 653.2939 1199.0002 1213.1215 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 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 H H -0.278921 -0.464202 0.101720 0.074368 -0.122765 -0.270207 -0.272485 -0.295627 0.416103 -0.040500 -0.258226 -0.220290 0.133011 -0.109021 -0.513033 -0.299416 -0.092379 -0.079490 0.192693 -0.272232 0.093683 0.086089 0.087757 0.093401 0.100265 0.096567 0.087461 0.097821 0.116809 0.099676 0.093360 0.089999 0.093673 0.092327 0.087976 0.120622 0.099427 0.113836 0.108719 0.110038 0.077438 0.080751 0.282889 0.084284 0.089687 0.086345 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 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 H H 8.2789 8.4642 5.8983 5.9256 6.1228 6.2702 6.2725 6.2956 5.5839 6.0405 6.2582 6.2203 5.8670 6.1090 6.5130 6.2994 6.0924 6.0795 5.8073 6.2722 0.9063 0.9139 0.9122 0.9066 0.8997 0.9034 0.9125 0.9022 0.8832 0.9003 0.9066 0.9100 0.9063 0.9077 0.9120 0.8794 0.9006 0.8862 0.8913 0.8900 0.9226 0.9192 0.7171 0.9157 0.9103 0.9137 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 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 1.0000 1.0000 -0.2789 -0.4642 0.1017 0.0744 -0.1228 -0.2702 -0.2725 -0.2956 0.4161 -0.0405 -0.2582 -0.2203 0.1330 -0.1090 -0.5130 -0.2994 -0.0924 -0.0795 0.1927 -0.2722 0.0937 0.0861 0.0878 0.0934 0.1003 0.0966 0.0875 0.0978 0.1168 0.0997 0.0934 0.0900 0.0937 0.0923 0.0880 0.1206 0.0994 0.1138 0.1087 0.1100 0.0774 0.0808 0.2829 0.0843 0.0897 0.0863 2.1117 2.0474 3.6950 3.7312 3.8655 3.9115 3.9169 3.8748 4.1806 3.7573 3.9450 3.9240 3.9175 3.6340 3.8978 3.9532 3.8468 3.8971 3.4242 3.9542 1.0189 1.0344 1.0106 1.0004 0.9999 1.0017 1.0067 1.0013 1.0118 0.9956 0.9982 1.0089 0.9965 0.9956 1.0090 1.0269 1.0103 0.9927 0.9975 1.0139 0.9999 1.0014 0.9477 0.9982 1.0053 1.0001 2.1117 2.0474 3.6950 3.7312 3.8655 3.9115 3.9169 3.8748 4.1806 3.7573 3.9450 3.9240 3.9175 3.6340 3.8978 3.9532 3.8468 3.8971 3.4242 3.9542 1.0189 1.0344 1.0106 1.0004 0.9999 1.0017 1.0067 1.0013 1.0118 0.9956 0.9982 1.0089 0.9965 0.9956 1.0090 1.0269 1.0103 0.9927 0.9975 1.0139 0.9999 1.0014 0.9477 0.9982 1.0053 1.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1718 0.8403 1.8964 0.8739 0.8961 0.9414 0.9509 0.8951 0.9769 1.0149 1.0402 1.0075 0.9889 0.9899 0.9954 0.9962 0.9888 0.9898 1.8599 0.9732 0.9649 0.9637 0.9819 0.9846 1.0042 0.9837 0.9785 1.0001 0.9032 1.2444 -0.1790 1.0291 0.9273 1.8322 2.6252 1.0008 0.9814 0.9946 0.9716 0.9807 0.9382 1.0001 0.9832 0.9378 0.9926 1.0013 0.9949 0 8 0 12 1 8 2 3 2 4 2 5 2 6 3 4 3 7 3 20 4 8 4 21 5 22 5 23 5 24 6 25 6 26 6 27 7 9 7 28 9 10 9 11 10 29 10 30 10 31 11 32 11 33 11 34 12 13 12 14 12 18 12 35 13 15 13 16 14 18 15 36 15 37 15 38 16 17 16 39 17 19 17 40 17 41 18 42 19 43 19 44 19 45 -0.020410021 -852.029680325416 8.95578 -8.41923 0.53655 5.63447 -6.14427 -0.50980 -10.53963 9.35687 -1.18276 1.39524 3.54642