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 46 47 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 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 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:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.4211,.0674,.953;.5611,-1.8146,.2308;-4.9249,1.0022,1.4303;3.0139,-.6164,1.8023;3.1876,-.3893,.3331;1.888,.0221,1.0051;3.7083,.2929,2.7873;2.9003,-2.0367,2.2989;4.0688,.652,-.229;.6432,-.6948,.6829;4.8718,.4909,-1.2854;-1.7394,-.4331,.7071;4.9887,-.7979,-2.0515;5.7041,1.6241,-1.8031;-2.702,.0844,1.7658;-2.2779,.0936,-.6006;-3.4765,.6786,-.4422;-3.8575,.6419,.9722;-1.5383,-.1128,-1.8676;-4.3759,1.2338,-1.5018;-5.1797,.1477,-2.1528;-5.1646,-.1201,-3.4526;3.1018,-1.2924,-.262;1.758,1.0839,1.182;3.7131,1.3359,2.4735;3.2148,.2456,3.7595;4.745,-.0188,2.9282;3.8891,-2.3969,2.5891;2.2593,-2.0951,3.1807;2.5125,-2.7255,1.5517;4.0415,1.6253,.2516;-1.7264,-1.5249,.6862;4.199,-.8845,-2.8014;4.9279,-1.679,-1.4146;5.9368,-.8472,-2.5874;5.5419,2.5455,-1.2444;5.4813,1.8231,-2.8548;6.7688,1.3817,-1.7569;-2.2535,.8905,2.3513;-3.0313,-.6848,2.4641;-.5446,.3381,-1.8224;-1.3925,-1.1793,-2.052;-2.061,.3121,-2.7219;-3.7951,1.7691,-2.2545;-5.0512,1.963,-1.0462;-5.8019,-.4465,-1.4904;-5.757,-.9235,-3.8704;-4.552,.4458,-4.1447; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1772.1986683621 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 1.890e-05 Time for diagonalization 0.257 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.220 sec Total time needed 0.486 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 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:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.4211,.0674,.953;.5611,-1.8146,.2308;-4.9249,1.0022,1.4303;3.0139,-.6164,1.8023;3.1876,-.3893,.3331;1.888,.0221,1.0051;3.7083,.2929,2.7873;2.9003,-2.0367,2.2989;4.0688,.652,-.229;.6432,-.6948,.6829;4.8718,.4909,-1.2854;-1.7394,-.4331,.7071;4.9887,-.7979,-2.0515;5.7041,1.6241,-1.8031;-2.702,.0844,1.7658;-2.2779,.0936,-.6006;-3.4765,.6786,-.4422;-3.8575,.6419,.9722;-1.5383,-.1128,-1.8676;-4.3759,1.2338,-1.5018;-5.1797,.1477,-2.1528;-5.1646,-.1201,-3.4526;3.1018,-1.2924,-.262;1.758,1.0839,1.182;3.7131,1.3359,2.4735;3.2148,.2456,3.7595;4.745,-.0188,2.9282;3.8891,-2.3969,2.5891;2.2593,-2.0951,3.1807;2.5125,-2.7255,1.5517;4.0415,1.6253,.2516;-1.7264,-1.5249,.6862;4.199,-.8845,-2.8014;4.9279,-1.679,-1.4146;5.9368,-.8472,-2.5874;5.5419,2.5455,-1.2444;5.4813,1.8231,-2.8548;6.7688,1.3817,-1.7569;-2.2535,.8905,2.3513;-3.0313,-.6848,2.4641;-.5446,.3381,-1.8224;-1.3925,-1.1793,-2.052;-2.061,.3121,-2.7219;-3.7951,1.7691,-2.2545;-5.0512,1.963,-1.0462;-5.8019,-.4465,-1.4904;-5.757,-.9235,-3.8704;-4.552,.4458,-4.1447; 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 "WATER" 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:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:-.4211,.0674,.953;.5611,-1.8146,.2308;-4.9249,1.0022,1.4303;3.0139,-.6164,1.8023;3.1876,-.3893,.3331;1.888,.0221,1.0051;3.7083,.2929,2.7873;2.9003,-2.0367,2.2989;4.0688,.652,-.229;.6432,-.6948,.6829;4.8718,.4909,-1.2854;-1.7394,-.4331,.7071;4.9887,-.7979,-2.0515;5.7041,1.6241,-1.8031;-2.702,.0844,1.7658;-2.2779,.0936,-.6006;-3.4765,.6786,-.4422;-3.8575,.6419,.9722;-1.5383,-.1128,-1.8676;-4.3759,1.2338,-1.5018;-5.1797,.1477,-2.1528;-5.1646,-.1201,-3.4526;3.1018,-1.2924,-.262;1.758,1.0839,1.182;3.7131,1.3359,2.4735;3.2148,.2456,3.7595;4.745,-.0188,2.9282;3.8891,-2.3969,2.5891;2.2593,-2.0951,3.1807;2.5125,-2.7255,1.5517;4.0415,1.6253,.2516;-1.7264,-1.5249,.6862;4.199,-.8845,-2.8014;4.9279,-1.679,-1.4146;5.9368,-.8472,-2.5874;5.5419,2.5455,-1.2444;5.4813,1.8231,-2.8548;6.7688,1.3817,-1.7569;-2.2535,.8905,2.3513;-3.0313,-.6848,2.4641;-.5446,.3381,-1.8224;-1.3925,-1.1793,-2.052;-2.061,.3121,-2.7219;-3.7951,1.7691,-2.2545;-5.0512,1.963,-1.0462;-5.8019,-.4465,-1.4904;-5.757,-.9235,-3.8704;-4.552,.4458,-4.1447; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2895 GEPOL Volume 2217.1448 GEPOL Surface-area 1343.3914 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -965.41787560 1772.19866836 -2737.61654397 -4830.48833068 2092.87178672 -0.03461316 -1926.41128012 960.99340451 2.00460406 81.999978315288 81.999978315288 163.999956630577 -95.139902784753 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 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8114 -523.1712 -523.1434 -283.4795 -282.2277 -281.5865 -280.5966 -280.3198 -279.9918 -279.9531 -279.9092 -279.7648 -279.7628 -279.7249 -279.7209 -279.4935 -279.2959 -279.2554 -279.1644 -279.1384 -279.1358 -279.1356 -33.6867 -31.7647 -31.2001 -27.3809 -26.9843 -25.1466 -25.0494 -23.9007 -23.4412 -23.0740 -22.3881 -21.8520 -21.7580 -21.5327 -21.2245 -20.0604 -18.6781 -18.3484 -18.0625 -18.0050 -17.4409 -17.1949 -16.3982 -16.2188 -15.9599 -15.7827 -15.4207 -15.3051 -15.0083 -14.8404 -14.7335 -14.4000 -14.3173 -14.2640 -14.0040 -13.9464 -13.9348 -13.5051 -13.3808 -13.2476 -13.1018 -12.9594 -12.9416 -12.8120 -12.7003 -12.4503 -12.4119 -12.3444 -12.2376 -12.0260 -12.0105 -11.3653 -11.0988 -11.0443 -10.5778 -10.0428 -9.9229 -9.5883 -9.3959 -8.4008 0.6163 1.9500 2.3201 2.8172 3.1651 3.4382 3.6276 3.7919 3.9880 4.0518 4.2834 4.5579 4.6258 4.6772 4.8037 4.8384 4.9430 5.2446 5.3056 5.3985 5.4854 5.6234 5.6613 5.6937 5.8683 5.9716 6.0000 6.0439 6.1379 6.3103 6.4361 6.4863 6.5671 6.7254 6.8147 6.8276 6.9297 7.0104 7.0811 7.1321 7.3305 7.4925 7.6737 7.8632 8.0183 8.0738 8.1667 8.2816 8.4233 8.5340 8.5586 8.6605 8.9467 8.9847 9.1207 9.2045 9.2419 9.7362 9.7934 9.8608 9.9110 10.0928 10.3520 10.4600 10.6312 10.7155 10.7615 10.8774 11.0656 11.0964 11.2974 11.3709 11.4755 11.6379 11.8102 11.8393 11.8866 12.0484 12.1508 12.4215 12.5214 12.7131 12.7721 12.9024 12.9398 13.0983 13.1802 13.2466 13.3705 13.4103 13.5959 13.6331 13.7669 13.8503 13.9809 14.0716 14.1756 14.2244 14.2507 14.4493 14.4719 14.5412 14.6339 14.7489 14.8244 14.9341 14.9598 15.0601 15.1207 15.1268 15.3159 15.3654 15.3850 15.4291 15.5395 15.5896 15.7191 15.8742 16.0656 16.1613 16.2276 16.3680 16.5050 16.5497 16.5718 16.6748 16.7579 16.9384 16.9529 17.1330 17.2006 17.2111 17.3541 17.5559 17.6585 17.6941 17.9546 18.1963 18.2763 18.4772 18.6577 18.7268 18.8230 19.0916 19.3117 19.4221 19.6511 19.7436 19.8326 20.0253 20.3472 20.4652 20.5536 20.7318 20.7720 21.0038 21.1507 21.4754 21.4779 21.8206 22.1157 22.3127 22.4329 22.4980 22.7337 23.0400 23.2453 23.4406 23.6783 23.8083 24.0855 24.2673 24.4073 24.6344 24.9214 24.9921 25.1267 25.2928 25.4174 25.5083 25.8154 25.8882 25.9357 26.0513 26.3369 26.6068 26.6729 27.0040 27.1039 27.1458 27.3306 27.4361 27.6499 27.8629 27.9669 28.0024 28.0664 28.1487 28.3451 28.4713 28.5638 28.6231 28.9755 29.1790 29.2303 29.2670 29.3913 29.6534 29.8034 29.9570 30.0472 30.2025 30.2507 30.4246 30.4779 30.5692 30.5881 30.7489 30.9538 31.1310 31.3479 31.4217 31.6248 31.6674 31.7459 31.9071 32.0268 32.2634 32.3725 32.4572 32.7379 32.9024 32.9954 33.1496 33.2746 33.3573 33.4702 33.4892 33.6008 33.8843 34.0611 34.1199 34.3434 34.5287 34.5659 35.0000 35.0574 35.1226 35.3222 35.3337 35.5606 35.7574 36.0559 36.1013 36.2776 36.3485 36.4472 36.6307 36.6622 36.7653 36.9797 37.1201 37.2470 37.3607 37.6441 37.8264 37.9997 38.0492 38.2648 38.3699 38.6521 38.7748 38.8440 38.9019 39.0704 39.2379 39.3927 39.4259 39.7312 39.9024 40.0442 40.1736 40.3826 40.7216 40.8681 40.9651 41.0049 41.2498 41.4659 41.5502 41.6952 41.7272 41.8098 41.9747 42.0657 42.2103 42.2923 42.3542 42.6156 42.6896 42.7265 42.7896 42.9812 43.0696 43.2488 43.3250 43.4627 43.5965 43.7292 43.8047 43.8451 44.0786 44.2096 44.3581 44.3906 44.4876 44.6757 44.7063 44.8496 44.9254 45.2036 45.2439 45.5647 45.7389 45.7826 45.9739 46.1394 46.2235 46.2794 46.5022 46.5931 46.7714 47.0267 47.2241 47.3453 47.4628 47.7115 47.7374 47.9339 48.1321 48.3084 48.4676 48.7652 48.8658 49.1698 49.3809 49.4550 49.7670 49.9549 50.1715 50.2828 50.7783 51.0681 51.3238 51.7477 52.0079 52.1143 52.5591 52.7739 52.8437 53.0760 53.4504 53.9164 54.1705 54.3659 54.6871 55.2193 55.7273 55.8401 56.3576 56.5261 56.7194 57.1786 57.3283 57.5438 57.7117 57.8959 58.1795 58.2745 58.7070 58.9605 59.3565 59.7337 59.7547 60.1668 60.2502 60.8616 60.9582 61.1050 61.2715 61.6971 61.7648 62.1721 62.3944 62.6787 62.9002 63.0056 63.1502 63.5507 63.8869 64.2633 64.6316 64.9570 65.1762 65.5832 65.6970 66.1612 66.9694 67.0456 67.2784 67.4637 67.7923 68.1125 68.6097 69.0708 69.2372 69.5411 69.7220 70.0566 70.4090 70.6950 70.8139 71.1102 71.1947 71.6390 71.7163 71.9007 71.9872 72.1136 72.4270 72.6702 72.7207 73.0344 73.1978 73.4373 73.4893 73.6984 73.7340 74.0070 74.2890 74.4402 74.6824 74.8115 75.0603 75.1571 75.3874 75.8914 75.9727 76.3060 76.4867 76.5928 76.8853 76.9963 77.0588 77.2645 77.4089 77.6906 77.8227 77.9028 78.0705 78.2787 78.3896 78.5180 78.5337 78.7674 78.9654 79.0982 79.2405 79.2602 79.4229 79.5069 79.6307 79.8423 79.9472 80.0002 80.1228 80.2509 80.5092 80.5523 80.9433 80.9797 81.1040 81.1801 81.4267 81.6010 81.7159 81.8948 81.9359 82.1265 82.3803 82.4881 82.6384 82.7649 82.8956 83.0709 83.2238 83.3872 83.5568 83.6775 83.8374 84.0747 84.1620 84.3586 84.5232 84.7134 84.7171 84.8746 84.9134 84.9734 85.2392 85.4202 85.5125 85.6726 85.7977 85.8879 86.0481 86.2719 86.3528 86.5002 86.5737 86.6884 86.8149 86.9512 87.1352 87.2113 87.4991 87.5699 87.7471 87.8774 88.0590 88.1761 88.3224 88.4730 88.6248 88.9418 89.0878 89.1840 89.3877 89.4720 89.5985 89.8769 89.9868 90.1113 90.3229 90.4287 90.6444 90.7004 90.8339 91.1498 91.2661 91.3031 91.3976 91.6537 91.7373 91.9494 92.1992 92.2635 92.3644 92.6735 92.8513 92.9668 93.0901 93.1839 93.3298 93.5376 93.6208 93.6535 93.8513 93.9469 94.0263 94.1989 94.3707 94.4993 94.5467 94.8687 94.9052 95.0692 95.1566 95.3714 95.5202 95.7784 95.9155 96.1034 96.1312 96.2690 96.4921 96.5888 96.7732 97.1391 97.2752 97.4248 97.5089 97.5688 97.6415 97.8217 98.0903 98.2618 98.3028 98.4024 98.6213 98.7758 98.8461 98.9424 99.1369 99.2781 99.3807 99.5440 99.6348 99.8268 99.9825 100.2757 100.4122 100.5353 100.6373 100.7572 101.0425 101.1107 101.3931 101.5284 101.6366 101.8175 102.0652 102.0726 102.2067 102.4230 102.5259 102.7472 102.7596 103.0921 103.4998 103.5408 103.8636 103.9923 104.0406 104.1436 104.2498 104.6886 104.8068 104.8718 105.1214 105.3464 105.5906 105.7255 105.9027 106.0490 106.2704 106.2828 106.4460 106.9927 107.2028 107.2489 107.2860 107.5271 107.6085 107.8713 107.9683 108.0409 108.1270 108.2486 108.4133 108.5499 108.9447 109.1696 109.2537 109.4071 109.4898 109.5923 109.6789 110.1065 110.2153 110.2903 110.4629 110.5026 110.6364 110.7112 110.8754 110.9115 111.0712 111.3336 111.4777 111.5579 111.6807 111.8052 111.8321 111.9244 112.3964 112.4328 112.6665 112.9606 113.0119 113.1129 113.2776 113.3823 113.5918 113.7034 113.7687 114.0796 114.3424 114.4309 114.4973 114.6784 114.8045 114.9403 115.0479 115.3135 115.5839 115.7146 115.7483 115.8092 116.0009 116.1660 116.2948 116.4623 116.6215 116.6707 116.7467 116.9216 116.9692 117.3091 117.3770 117.4197 117.6218 117.7895 117.9070 118.0065 118.1297 118.5276 118.6340 118.7739 118.9179 119.1599 119.3707 119.8108 119.9167 120.0453 120.1473 120.2076 120.4560 120.6873 120.8622 120.9854 121.4312 121.4563 121.6691 121.9178 122.0461 122.4270 122.5242 122.6666 122.8880 122.9367 123.0949 123.2346 123.5011 123.6269 124.0047 124.2553 124.4405 124.8584 125.1521 125.1907 125.5490 125.8181 125.9882 126.4199 126.5435 126.5801 126.9124 127.2601 127.4480 127.7400 128.1077 128.1861 128.5971 128.8327 129.0245 129.1319 129.3115 129.5654 129.7109 129.9435 130.2336 130.3663 130.3741 130.8162 131.0919 131.1971 131.4403 131.5729 131.7960 131.9396 132.1342 132.4660 132.7881 133.0692 133.2434 133.4524 133.6602 133.9435 134.1268 134.3089 134.5341 134.6339 134.9681 135.3212 135.4211 135.8520 136.1633 136.5306 136.7454 137.2513 137.9790 138.0587 138.3445 138.6301 138.9129 139.1368 139.3223 139.5429 139.8517 140.1043 140.2729 140.4613 140.7437 140.9731 141.3297 141.5327 141.6379 141.7931 141.9154 142.1887 142.6307 142.9628 143.1158 143.2798 143.3619 143.4330 143.7808 143.9828 144.3957 144.5816 144.8216 144.9881 145.1599 145.2585 145.4975 145.5662 145.7873 146.0342 146.1239 146.4387 146.7291 147.2274 147.3084 147.5443 147.6507 147.7100 148.0443 148.2216 148.5899 148.7977 148.8934 149.1499 149.3532 149.5180 149.5889 149.6752 150.0278 150.0883 150.4582 150.7152 150.7929 150.8916 150.9762 151.2435 151.4061 151.5221 151.5972 151.9391 152.1946 152.4181 152.6049 152.8022 152.9039 153.2258 153.5993 153.8580 154.1265 154.8314 154.9509 155.3216 155.7162 156.4999 156.8178 157.0895 157.1298 157.2993 157.7560 157.8994 158.1363 158.3833 158.7153 158.7992 158.9697 159.2086 159.2429 159.6350 159.6804 159.9985 160.2822 161.0085 161.6409 161.9040 163.0325 163.6845 164.7673 168.1459 168.5186 171.2881 172.1584 173.1665 174.7249 175.9286 176.6859 177.5779 178.0939 179.6019 182.1239 182.4780 185.2008 185.5489 187.0756 188.4513 189.0505 192.9813 194.2860 194.8820 195.7027 196.2931 198.8075 205.0630 208.1300 614.1354 622.6300 626.8130 627.6373 630.4714 633.5476 638.1076 639.6175 639.9655 640.4833 642.2686 642.9262 644.5658 645.2583 645.9699 647.4652 649.1235 650.1025 651.1525 1198.9179 1200.6008 1213.6242 -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 46 47 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 H H -0.295720 -0.499774 -0.488868 0.107559 0.050702 -0.112660 -0.272589 -0.279214 -0.307137 0.414205 -0.016367 0.259738 -0.283374 -0.219881 -0.139803 -0.054875 -0.066667 0.326745 -0.242170 -0.104065 -0.182941 -0.289468 0.092769 0.088537 0.089895 0.097873 0.097811 0.097214 0.100110 0.090491 0.120754 0.106823 0.108097 0.098684 0.096363 0.086430 0.097763 0.093988 0.104509 0.099156 0.116629 0.117891 0.098524 0.105516 0.097854 0.144272 0.132741 0.115929 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 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 H H 8.2957 8.4998 8.4889 5.8924 5.9493 6.1127 6.2726 6.2792 6.3071 5.5858 6.0164 5.7403 6.2834 6.2199 6.1398 6.0549 6.0667 5.6733 6.2422 6.1041 6.1829 6.2895 0.9072 0.9115 0.9101 0.9021 0.9022 0.9028 0.8999 0.9095 0.8792 0.8932 0.8919 0.9013 0.9036 0.9136 0.9022 0.9060 0.8955 0.9008 0.8834 0.8821 0.9015 0.8945 0.9021 0.8557 0.8673 0.8841 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 1.0000 1.0000 -0.2957 -0.4998 -0.4889 0.1076 0.0507 -0.1127 -0.2726 -0.2792 -0.3071 0.4142 -0.0164 0.2597 -0.2834 -0.2199 -0.1398 -0.0549 -0.0667 0.3267 -0.2422 -0.1041 -0.1829 -0.2895 0.0928 0.0885 0.0899 0.0979 0.0978 0.0972 0.1001 0.0905 0.1208 0.1068 0.1081 0.0987 0.0964 0.0864 0.0978 0.0940 0.1045 0.0992 0.1166 0.1179 0.0985 0.1055 0.0979 0.1443 0.1327 0.1159 2.1244 1.9978 2.0031 3.6889 3.7638 3.8793 3.9123 3.9072 3.9061 4.1470 3.7091 3.7406 3.9427 3.9236 3.9372 3.7936 3.4386 4.0266 3.9320 3.8649 3.7914 3.9432 1.0302 1.0381 1.0058 1.0017 1.0013 1.0000 0.9992 1.0188 1.0104 1.0301 0.9936 0.9994 1.0014 1.0097 0.9933 0.9945 1.0268 1.0244 1.0022 1.0019 1.0068 1.0037 1.0226 1.0044 1.0029 1.0090 2.1244 1.9978 2.0031 3.6889 3.7638 3.8793 3.9123 3.9072 3.9061 4.1470 3.7091 3.7406 3.9427 3.9236 3.9372 3.7936 3.4386 4.0266 3.9320 3.8649 3.7914 3.9432 1.0302 1.0381 1.0058 1.0017 1.0013 1.0000 0.9992 1.0188 1.0104 1.0301 0.9936 0.9994 1.0014 1.0097 0.9933 0.9945 1.0268 1.0244 1.0022 1.0019 1.0068 1.0037 1.0226 1.0044 1.0029 1.0090 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1700 0.7940 1.8239 1.9461 0.8888 0.8711 0.9463 0.9453 0.9027 1.0023 1.0054 1.0456 1.0223 0.9901 0.9901 0.9943 0.9890 0.9945 0.9876 1.8603 0.9744 0.9405 0.9568 0.9290 0.9837 0.9720 0.9813 1.0008 0.9954 1.0008 0.9806 0.9817 1.0220 0.9751 0.9771 1.6586 0.9625 1.0044 0.9044 0.9660 0.9815 0.9996 0.9165 1.0136 1.0024 1.9010 0.9756 0.9980 1.0021 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 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.021865835 -965.439741438098 23.97103 -21.80540 2.16563 -0.59062 0.82313 0.23251 -8.02814 7.36603 -0.66212 2.27649 5.78639