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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:.0305,-.0297,-1.0308;.6869,-1.2202,-2.7988;-4.0266,-1.9238,-.0081;2.74,-1.3797,-.0155;2.6863,.1214,.0678;2.3213,-.559,-1.2231;4.082,-2.0611,-.1033;1.7127,-2.1764,.7492;3.919,.9449,.1342;.9502,-.6421,-1.7705;4.4245,1.4774,1.2499;-1.3305,-.0974,-1.4699;5.6684,2.3122,1.2195;3.8157,1.2961,2.6067;-1.9944,-1.4409,-1.2144;-2.1077,.8907,-.6452;-3.1745,.3273,-.038;-3.196,-1.1146,-.3578;-1.6655,2.3056,-.6094;-4.1439,1.0281,.7895;-5.1853,.5005,1.4416;-6.122,1.3045,2.2742;1.849,.4998,.6457;3.0634,-.5271,-2.0152;3.9812,-3.0561,-.5418;4.7966,-1.5048,-.7093;4.5167,-2.1816,.8916;.7778,-1.6379,.8993;1.4841,-3.1166,.2421;2.1007,-2.426,1.7391;4.4425,1.1199,-.8018;-1.3803,.1869,-2.5255;5.4785,3.3159,1.6098;6.4479,1.8792,1.8522;6.0717,2.4154,.212;2.9451,.6421,2.6081;4.547,.8719,3.2999;3.5142,2.2574,3.0316;-1.3421,-2.1301,-.6724;-2.3061,-1.9446,-2.1299;-1.4325,2.6582,-1.6162;-.7495,2.4094,-.0224;-2.4078,2.9746,-.1805;-3.9875,2.0988,.8833;-5.3874,-.5616,1.3879;-6.1283,.9485,3.3075;-5.8637,2.3637,2.2816;-7.1486,1.2066,1.9126; 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 1794.8607392218 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 1.631e-05 Time for diagonalization 0.361 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.251 sec Total time needed 0.621 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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:.0305,-.0297,-1.0308;.6869,-1.2202,-2.7988;-4.0266,-1.9238,-.0081;2.74,-1.3797,-.0155;2.6863,.1214,.0678;2.3213,-.559,-1.2231;4.082,-2.0611,-.1033;1.7127,-2.1764,.7492;3.919,.9449,.1342;.9502,-.6421,-1.7705;4.4245,1.4775,1.2499;-1.3305,-.0974,-1.4699;5.6684,2.3122,1.2195;3.8157,1.2961,2.6067;-1.9944,-1.4409,-1.2144;-2.1077,.8907,-.6452;-3.1745,.3273,-.038;-3.196,-1.1146,-.3578;-1.6655,2.3056,-.6094;-4.1439,1.0281,.7895;-5.1853,.5005,1.4416;-6.122,1.3045,2.2742;1.849,.4998,.6457;3.0634,-.5271,-2.0152;3.9812,-3.0561,-.5418;4.7966,-1.5048,-.7093;4.5167,-2.1816,.8916;.7778,-1.6379,.8993;1.4841,-3.1166,.2421;2.1007,-2.426,1.7391;4.4425,1.1199,-.8018;-1.3803,.1869,-2.5255;5.4785,3.3159,1.6098;6.4479,1.8792,1.8522;6.0717,2.4154,.212;2.9451,.6421,2.6081;4.547,.8719,3.2999;3.5142,2.2574,3.0316;-1.3421,-2.1301,-.6724;-2.3061,-1.9446,-2.1299;-1.4325,2.6582,-1.6162;-.7495,2.4094,-.0224;-2.4078,2.9746,-.1805;-3.9875,2.0988,.8833;-5.3874,-.5616,1.3879;-6.1283,.9485,3.3075;-5.8637,2.3637,2.2816;-7.1486,1.2066,1.9126; 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:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s22;s22;/rC:.0305,-.0297,-1.0308;.6869,-1.2202,-2.7988;-4.0266,-1.9238,-.0081;2.74,-1.3797,-.0155;2.6863,.1214,.0678;2.3213,-.559,-1.2231;4.082,-2.0611,-.1033;1.7127,-2.1764,.7492;3.919,.9449,.1342;.9502,-.6421,-1.7705;4.4245,1.4774,1.2499;-1.3305,-.0974,-1.4699;5.6684,2.3122,1.2195;3.8157,1.2961,2.6067;-1.9944,-1.4409,-1.2144;-2.1077,.8907,-.6452;-3.1745,.3273,-.038;-3.196,-1.1146,-.3578;-1.6655,2.3056,-.6094;-4.1439,1.0281,.7895;-5.1853,.5005,1.4416;-6.122,1.3045,2.2742;1.849,.4998,.6457;3.0634,-.5271,-2.0152;3.9812,-3.0561,-.5418;4.7966,-1.5048,-.7093;4.5167,-2.1816,.8916;.7778,-1.6379,.8993;1.4841,-3.1166,.2421;2.1007,-2.426,1.7391;4.4425,1.1199,-.8018;-1.3803,.1869,-2.5255;5.4785,3.3159,1.6098;6.4479,1.8792,1.8522;6.0717,2.4154,.212;2.9451,.6421,2.6081;4.547,.8719,3.2999;3.5142,2.2574,3.0316;-1.3421,-2.1301,-.6724;-2.3061,-1.9446,-2.1299;-1.4325,2.6582,-1.6162;-.7495,2.4094,-.0224;-2.4078,2.9746,-.1805;-3.9875,2.0988,.8833;-5.3874,-.5616,1.3879;-6.1283,.9485,3.3075;-5.8637,2.3637,2.2816;-7.1486,1.2066,1.9126; 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 2886 GEPOL Volume 2221.1572 GEPOL Surface-area 1327.6144 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -965.43467630 1794.86073922 -2760.29541552 -4875.83671883 2115.54130331 -0.02867060 -1926.43668889 961.00201259 2.00461254 81.999941050556 81.999941050556 163.999882101113 -95.142947311132 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 -524.8092 -523.0913 -523.0769 -283.3978 -282.2158 -281.5942 -280.6188 -280.2806 -280.0611 -279.9723 -279.8392 -279.7388 -279.7350 -279.7324 -279.6270 -279.5462 -279.2761 -279.2581 -279.2060 -279.1885 -279.1790 -279.1706 -33.7506 -31.7442 -31.1416 -27.4204 -26.9331 -25.1671 -24.9916 -23.8896 -23.4358 -23.0661 -22.3266 -21.8420 -21.7630 -21.5445 -21.2919 -20.1869 -18.8650 -18.7016 -18.0535 -17.9668 -17.2694 -17.0232 -16.4599 -16.1993 -16.0434 -15.6547 -15.2400 -15.1516 -14.9106 -14.7666 -14.6674 -14.5177 -14.2808 -14.1286 -13.9713 -13.8135 -13.7442 -13.5713 -13.4388 -13.3632 -13.2933 -13.0151 -12.8936 -12.8097 -12.6958 -12.5342 -12.5025 -12.3264 -12.2307 -11.9765 -11.8038 -11.5133 -11.2347 -11.0659 -10.9467 -10.2789 -10.1264 -9.4671 -8.5500 -8.4990 0.5238 1.8776 2.1925 2.5205 3.0868 3.4980 3.6696 3.9075 3.9319 4.1084 4.3361 4.4812 4.5482 4.7787 4.8418 4.9709 5.1151 5.2584 5.2869 5.4487 5.5660 5.6599 5.7287 5.8148 5.8545 6.0179 6.0599 6.1731 6.2113 6.3811 6.4891 6.5744 6.6297 6.6873 6.7239 6.8548 6.9492 7.1736 7.2411 7.4047 7.4375 7.5412 7.5982 7.7330 7.8846 8.0543 8.1740 8.3208 8.4792 8.5225 8.6475 8.7927 8.8546 8.9268 9.2062 9.2293 9.4282 9.5270 9.7213 9.8909 9.9396 10.2534 10.2980 10.5525 10.6293 10.6801 10.7858 10.9082 10.9958 11.1305 11.2729 11.4337 11.5523 11.7256 11.8361 11.9466 12.0975 12.3211 12.3720 12.4777 12.5707 12.7150 12.8103 12.8680 12.9707 13.0892 13.2189 13.2372 13.3891 13.5350 13.6306 13.7258 13.7980 13.8600 13.9035 14.1260 14.2544 14.3545 14.4481 14.4836 14.5970 14.7082 14.7913 14.8265 14.9751 15.0496 15.0687 15.1600 15.1790 15.3267 15.3936 15.4588 15.5695 15.6373 15.7353 15.7809 15.8789 15.9609 16.0422 16.1103 16.1802 16.2843 16.4030 16.4909 16.6375 16.8983 17.0058 17.0712 17.0803 17.1893 17.3325 17.5178 17.6184 17.8628 17.8957 18.0049 18.1708 18.2116 18.3766 18.6183 18.6735 18.9298 19.0487 19.3159 19.4250 19.6572 19.6957 19.7813 20.1224 20.2016 20.2940 20.4993 20.6137 20.8448 20.9778 21.2616 21.3254 21.4209 21.5848 21.6658 21.8065 22.1648 22.2193 22.5458 22.7305 22.8724 23.0160 23.3278 23.5602 23.7800 24.1121 24.3557 24.4082 24.6445 24.6733 24.7461 24.8373 25.0474 25.4097 25.6481 25.8084 26.0414 26.1573 26.4321 26.5028 26.6758 26.8976 26.9244 27.0145 27.1585 27.2713 27.4361 27.5735 27.8014 27.9179 28.0171 28.2285 28.4229 28.5394 28.5456 28.7734 28.9004 29.0106 29.0876 29.1150 29.2897 29.4704 29.5099 29.6683 29.7154 29.8038 29.9381 30.0926 30.1553 30.2777 30.3130 30.4331 30.6655 30.8296 30.8988 31.0404 31.2258 31.4193 31.5063 31.5520 31.7187 31.7930 32.1666 32.2722 32.3619 32.4385 32.6007 32.7179 32.8230 32.8882 33.0691 33.2025 33.3956 33.6080 33.7085 33.9709 34.0317 34.3050 34.3180 34.5097 34.7851 34.9890 35.2048 35.3055 35.4917 35.6192 35.6812 35.9524 36.0988 36.3394 36.4513 36.6886 36.7302 36.8966 37.1429 37.2441 37.4387 37.5414 37.6534 37.8669 37.9345 38.2294 38.3039 38.3939 38.6549 38.6831 38.9078 38.9584 39.0353 39.1754 39.3821 39.5916 39.7409 39.8601 40.0232 40.2806 40.3394 40.5584 40.6644 40.9134 41.0681 41.1414 41.3271 41.4818 41.6522 41.8095 42.0056 42.1526 42.2394 42.2722 42.3938 42.4347 42.5023 42.6055 42.6327 42.7040 42.8556 42.9146 42.9631 43.0064 43.0691 43.2056 43.3916 43.4677 43.6790 43.6961 43.8337 43.8580 44.0307 44.2074 44.3451 44.6968 44.8808 44.9608 45.0428 45.2016 45.3025 45.3855 45.6657 45.9338 46.1358 46.3321 46.3705 46.5177 46.6578 46.8603 46.9772 47.1593 47.2812 47.6415 47.6913 47.9407 48.0982 48.2834 48.4043 48.5692 48.8696 49.0819 49.4219 49.4479 49.7532 49.8190 49.9551 50.2120 50.5101 50.6423 51.2369 51.3912 51.5166 51.7776 52.1829 52.4237 52.4609 52.6162 53.2459 53.4611 53.5835 53.7088 54.3183 54.5432 54.8641 55.1773 56.0459 56.4032 56.4720 56.8280 56.9855 57.2076 57.5053 57.7817 58.0789 58.2555 58.4771 58.6470 59.0139 59.1867 59.4742 59.8253 59.8636 60.0636 60.2557 60.5229 60.7515 60.9278 61.0163 61.3587 61.8157 62.0030 62.4447 62.6619 62.9176 63.0295 63.2002 63.8598 64.1555 64.4705 64.6251 65.1439 65.4538 65.8614 66.2866 66.4140 66.7273 67.2527 67.6329 67.8879 68.2697 68.7147 69.0134 69.2863 69.4330 69.5233 70.0308 70.1009 70.4904 70.5434 70.7589 70.9704 71.2676 71.5474 71.6632 71.9234 72.2414 72.5528 72.6242 72.7439 72.8697 73.0943 73.3662 73.4314 73.4642 73.8195 74.2783 74.4450 74.5752 74.6708 74.7632 74.9776 75.2734 75.4720 75.5457 75.8072 75.9238 76.0680 76.3836 76.5537 76.6321 76.8457 77.1214 77.4837 77.6887 77.8197 77.9673 78.1069 78.2582 78.2992 78.4819 78.5510 78.8293 79.0188 79.0828 79.2478 79.4964 79.5432 79.7049 79.8100 79.9978 80.1373 80.3466 80.5090 80.6257 80.6949 80.8523 80.9743 81.1039 81.1138 81.2642 81.4012 81.6581 81.8481 81.9419 82.0483 82.1776 82.2302 82.3667 82.5754 82.7025 82.8555 83.0351 83.2273 83.3103 83.4463 83.6016 83.6875 83.8715 83.9888 84.1773 84.2411 84.4031 84.4526 84.6895 84.8582 85.0164 85.0913 85.1401 85.3691 85.4886 85.5687 85.6042 85.8802 86.0060 86.0547 86.3449 86.4364 86.5745 86.6540 86.8430 87.0256 87.1783 87.1984 87.4143 87.4719 87.6640 87.7814 87.9504 88.0225 88.2634 88.4298 88.5291 88.7674 88.7780 89.1067 89.3167 89.3647 89.5165 89.6981 89.7707 89.9411 90.0856 90.1955 90.4109 90.5772 90.7317 90.8385 91.1890 91.2044 91.3155 91.3956 91.7510 92.0203 92.1568 92.1886 92.3786 92.5385 92.8022 93.0263 93.1224 93.1367 93.3946 93.4696 93.5609 93.5994 93.7014 93.9591 94.1416 94.3870 94.4244 94.5214 94.7300 94.9517 95.1130 95.2004 95.4701 95.5104 95.6053 95.6946 95.7721 96.0917 96.1961 96.3353 96.4649 96.6588 96.8111 97.0197 97.1696 97.2521 97.4163 97.5931 97.8193 97.8914 98.0400 98.2715 98.3512 98.4715 98.5693 98.5999 98.7900 98.9749 99.1009 99.1781 99.5350 99.6062 99.8880 99.9529 100.0069 100.1351 100.2932 100.4327 100.5290 100.6764 100.7286 100.8514 101.1382 101.2574 101.4156 101.5519 101.7487 101.9201 102.0651 102.2097 102.3781 102.4475 102.6755 102.6957 102.7882 103.0330 103.1854 103.5519 103.6754 103.9495 104.1407 104.2744 104.4820 104.6880 105.1482 105.1865 105.3896 105.7007 106.0093 106.2093 106.2462 106.4984 106.6487 106.7753 106.9969 107.2088 107.3539 107.4469 107.5798 107.7359 108.0920 108.3850 108.5441 108.6542 108.9104 109.0421 109.1912 109.3316 109.4320 109.5290 109.5770 109.6445 109.7945 109.9231 110.1619 110.3481 110.4043 110.5076 110.7425 110.8255 110.8981 111.0750 111.1728 111.3188 111.4321 111.7269 111.8067 112.1009 112.1694 112.3196 112.4795 112.6916 112.7942 112.8690 113.0547 113.2732 113.4165 113.6418 113.6876 113.7848 114.0882 114.1924 114.3451 114.4667 114.6607 114.7988 114.8555 114.9626 115.0610 115.2035 115.3492 115.3844 115.6529 115.7742 115.9048 115.9822 116.2240 116.3127 116.4479 116.5694 116.6957 116.9370 117.1691 117.2910 117.3020 117.4605 117.5724 117.6838 117.8591 117.8948 118.3121 118.3934 118.7533 118.9410 119.2292 119.3893 119.7705 119.8811 120.0322 120.1560 120.3068 120.5712 120.6399 120.8567 121.1223 121.3794 121.5078 121.5115 122.0612 122.1692 122.4329 122.5527 122.8815 122.9449 123.0623 123.3320 123.4861 123.5280 123.7999 123.9016 124.0848 124.3900 124.7328 124.9394 125.0394 125.1796 125.4348 125.6798 126.1215 126.3705 126.4208 126.6980 127.0237 127.3281 127.5252 127.6375 127.8577 128.8750 129.2424 129.3742 129.4967 129.5293 129.5685 129.8177 129.9085 130.2537 130.3043 130.3668 130.5690 130.6190 130.9114 131.2753 131.3224 131.7716 131.9521 132.0550 132.2417 132.5580 132.7849 133.2772 133.3892 133.7102 133.8423 134.0534 134.2128 134.3801 134.7243 134.8525 135.1183 135.2105 135.4852 135.6993 136.0282 136.1035 136.9194 137.3248 137.7109 138.0505 138.5822 138.7599 139.1616 139.6415 139.9627 140.1535 140.3387 140.3773 140.7845 140.8721 141.1173 141.4422 141.6295 141.8208 142.3669 142.6554 142.7976 142.8791 143.0485 143.4231 143.6480 143.8569 143.8904 144.0268 144.3594 144.4599 144.5857 144.8347 145.0134 145.3143 145.3727 145.5803 145.6772 146.0193 146.1794 146.3298 146.5487 146.6818 147.1370 147.2246 147.4205 147.5693 147.7746 147.9482 148.2140 148.2952 148.5276 148.7894 148.9464 149.1126 149.3311 149.3898 149.8652 149.9452 149.9683 150.0999 150.2596 150.4027 150.5702 150.8192 151.2097 151.3057 151.4412 151.6745 151.8564 152.1407 152.3525 152.5487 152.9357 153.1759 153.2929 153.6742 154.3651 154.4139 154.6014 154.9197 155.1650 155.8497 156.2716 156.5973 156.7594 156.8636 156.9911 157.4456 157.6586 157.7483 157.8172 158.0359 158.1448 158.3058 158.7291 159.0646 159.7049 159.8857 159.9905 160.0806 160.3423 160.7577 161.4093 161.9685 162.3643 163.0183 166.1965 166.9041 169.4988 170.9704 171.2564 172.1710 173.1508 175.4242 176.7151 177.5778 178.4791 178.7705 181.8249 183.6757 186.9136 187.3580 187.8507 188.3120 188.5559 192.9620 193.8487 195.9697 196.2988 196.4322 198.7302 206.1507 208.3781 615.1075 622.5968 627.3246 627.8350 631.1208 633.5508 637.8559 638.9819 640.9857 642.3698 642.8091 643.6123 645.0390 645.6667 646.4808 647.8920 650.1849 650.6650 651.0339 1199.1880 1199.3530 1213.9063 -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 -0.279601 -0.461996 -0.445830 0.151713 0.018034 -0.140637 -0.271496 -0.301863 -0.284726 0.396559 -0.027055 0.230230 -0.230426 -0.253358 -0.137934 -0.051235 -0.019003 0.283377 -0.260291 -0.239358 -0.077926 -0.217290 0.103035 0.097396 0.098889 0.090752 0.094836 0.086554 0.105932 0.098931 0.120119 0.110019 0.093935 0.093766 0.089016 0.086751 0.095512 0.099900 0.105497 0.107316 0.112061 0.110195 0.101929 0.117927 0.127919 0.094540 0.082634 0.094753 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 8.2796 8.4620 8.4458 5.8483 5.9820 6.1406 6.2715 6.3019 6.2847 5.6034 6.0271 5.7698 6.2304 6.2534 6.1379 6.0512 6.0190 5.7166 6.2603 6.2394 6.0779 6.2173 0.8970 0.9026 0.9011 0.9092 0.9052 0.9134 0.8941 0.9011 0.8799 0.8900 0.9061 0.9062 0.9110 0.9132 0.9045 0.9001 0.8945 0.8927 0.8879 0.8898 0.8981 0.8821 0.8721 0.9055 0.9174 0.9052 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 -0.2796 -0.4620 -0.4458 0.1517 0.0180 -0.1406 -0.2715 -0.3019 -0.2847 0.3966 -0.0271 0.2302 -0.2304 -0.2534 -0.1379 -0.0512 -0.0190 0.2834 -0.2603 -0.2394 -0.0779 -0.2173 0.1030 0.0974 0.0989 0.0908 0.0948 0.0866 0.1059 0.0989 0.1201 0.1100 0.0939 0.0938 0.0890 0.0868 0.0955 0.0999 0.1055 0.1073 0.1121 0.1102 0.1019 0.1179 0.1279 0.0945 0.0826 0.0948 2.1210 2.0432 2.0518 3.6730 3.7534 3.9275 3.9009 3.9031 3.8586 4.1847 3.7039 3.7643 3.9288 3.9419 3.9511 3.7533 3.5600 4.0464 3.9608 3.9071 3.8186 3.9589 1.0096 1.0311 1.0028 1.0027 1.0024 1.0145 0.9990 1.0033 1.0079 1.0160 0.9954 0.9964 1.0079 1.0085 0.9980 0.9977 1.0207 1.0238 0.9989 0.9982 1.0090 1.0172 1.0339 0.9959 1.0085 0.9961 2.1210 2.0432 2.0518 3.6730 3.7534 3.9275 3.9009 3.9031 3.8586 4.1847 3.7039 3.7643 3.9288 3.9419 3.9511 3.7533 3.5600 4.0464 3.9608 3.9071 3.8186 3.9589 1.0096 1.0311 1.0028 1.0027 1.0024 1.0145 0.9990 1.0033 1.0079 1.0160 0.9954 0.9964 1.0079 1.0085 0.9980 0.9977 1.0207 1.0238 0.9989 0.9982 1.0090 1.0172 1.0339 0.9959 1.0085 0.9961 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1932 0.8356 1.8874 1.9815 0.8794 0.9156 0.9285 0.9313 0.9505 0.9308 1.0052 1.0221 0.9973 0.9906 0.9876 0.9957 0.9908 0.9959 0.9908 1.8510 0.9992 0.9669 0.9621 0.9543 0.9725 0.9566 0.9806 0.9827 1.0000 1.0047 0.9822 0.9842 1.0218 0.9773 0.9674 1.6344 0.9745 0.9841 1.0312 0.9807 0.9707 0.9979 1.8599 0.9821 0.9656 0.9738 0.9769 1.0015 0.9778 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 20 21 20 44 21 45 21 46 21 47 -0.022462906 -965.457139203881 16.24893 -14.95370 1.29523 8.61464 -6.67352 1.94112 15.26564 -14.27170 0.99395 2.53643 6.44709