Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.0481,-.6525,.9852;-1.2826,1.1435,.8903;4.1371,-1.2761,2.9624;-3.4858,-.8799,.0219;-2.8285,-.518,-1.2731;-1.9736,-.9478,-.0755;-4.1804,.1686,.8549;-4.1702,-2.2251,.0896;-2.8111,.8527,-1.8158;-1.0779,-.0193,.635;-3.0102,1.1936,-3.095;1.0463,.0422,1.7363;-2.9826,2.6355,-3.5072;-3.2742,.2405,-4.2207;1.7515,-.9288,2.6742;2.1314,.571,.8286;3.3432,.1498,1.219;3.2192,-.7565,2.3656;1.8109,1.4657,-.3084;4.6736,.4914,.6189;4.9881,-.3522,-.5275;5.2303,-1.0539,-1.4723;-2.8683,-1.3004,-2.0226;-1.5679,-1.9492,-.1593;-4.1472,-.096,1.9136;-3.7714,1.169,.7516;-5.2319,.2162,.5645;-4.2031,-2.5953,1.1166;-5.1989,-2.1512,-.2695;-3.6609,-2.9747,-.5176;-2.6356,1.6597,-1.1149;.5909,.8691,2.2863;1.4582,-1.9625,2.4769;1.5506,-.7294,3.7273;-3.9368,2.9369,-3.9481;-2.7754,3.3008,-2.669;-2.2219,2.8121,-4.2726;-2.4987,.3272,-4.9865;-3.3248,-.8041,-3.9203;-4.2187,.4858,-4.7137;2.7041,1.8176,-.8211;1.2432,2.3342,.0308;1.1897,.9502,-1.0447;4.696,1.539,.3101;5.4559,.3786,1.3737;5.4443,-1.6666,-2.3193; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1760.5510451237 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 1.448e-05 Time for diagonalization 0.433 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.256 sec Total time needed 0.697 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.0481,-.6525,.9852;-1.2826,1.1435,.8903;4.1371,-1.2761,2.9624;-3.4858,-.8799,.0219;-2.8285,-.518,-1.2731;-1.9736,-.9478,-.0755;-4.1804,.1686,.8549;-4.1702,-2.2251,.0896;-2.8111,.8527,-1.8158;-1.0779,-.0193,.635;-3.0102,1.1936,-3.095;1.0463,.0422,1.7363;-2.9826,2.6355,-3.5072;-3.2742,.2405,-4.2207;1.7515,-.9288,2.6742;2.1314,.571,.8286;3.3432,.1498,1.219;3.2192,-.7565,2.3656;1.8109,1.4657,-.3084;4.6736,.4914,.6189;4.9881,-.3522,-.5275;5.2303,-1.0539,-1.4723;-2.8683,-1.3004,-2.0226;-1.5679,-1.9492,-.1593;-4.1472,-.096,1.9136;-3.7714,1.169,.7516;-5.2319,.2162,.5645;-4.2031,-2.5953,1.1166;-5.1989,-2.1512,-.2695;-3.6609,-2.9747,-.5176;-2.6356,1.6597,-1.1149;.5909,.8691,2.2863;1.4582,-1.9625,2.4769;1.5506,-.7294,3.7273;-3.9368,2.9369,-3.9481;-2.7754,3.3008,-2.669;-2.2219,2.8121,-4.2726;-2.4987,.3272,-4.9865;-3.3248,-.8041,-3.9203;-4.2187,.4858,-4.7137;2.7041,1.8176,-.8211;1.2432,2.3342,.0308;1.1897,.9502,-1.0447;4.696,1.539,.3101;5.4559,.3786,1.3737;5.4443,-1.6666,-2.3193; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.0481,-.6525,.9852;-1.2826,1.1435,.8903;4.1371,-1.2761,2.9624;-3.4858,-.8799,.0219;-2.8285,-.518,-1.2731;-1.9736,-.9478,-.0755;-4.1804,.1686,.8549;-4.1702,-2.2251,.0896;-2.8111,.8527,-1.8158;-1.0779,-.0193,.635;-3.0102,1.1936,-3.095;1.0463,.0422,1.7363;-2.9826,2.6355,-3.5072;-3.2742,.2405,-4.2207;1.7515,-.9288,2.6742;2.1314,.571,.8286;3.3432,.1498,1.219;3.2192,-.7565,2.3656;1.8109,1.4657,-.3084;4.6736,.4914,.6189;4.9881,-.3522,-.5275;5.2303,-1.0539,-1.4723;-2.8683,-1.3004,-2.0226;-1.5679,-1.9492,-.1593;-4.1472,-.096,1.9136;-3.7714,1.169,.7516;-5.2319,.2162,.5645;-4.2031,-2.5953,1.1166;-5.1989,-2.1512,-.2695;-3.6609,-2.9747,-.5176;-2.6356,1.6597,-1.1149;.5909,.8691,2.2863;1.4582,-1.9625,2.4769;1.5506,-.7294,3.7273;-3.9368,2.9369,-3.9481;-2.7754,3.3008,-2.669;-2.2219,2.8121,-4.2726;-2.4987,.3272,-4.9865;-3.3248,-.8041,-3.9203;-4.2187,.4858,-4.7137;2.7041,1.8176,-.8211;1.2432,2.3342,.0308;1.1897,.9502,-1.0447;4.696,1.539,.3101;5.4559,.3786,1.3737;5.4443,-1.6666,-2.3193; 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 2745 GEPOL Volume 2203.6680 GEPOL Surface-area 1304.7107 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -964.17134153 1760.55104512 -2724.72238665 -4805.99837084 2081.27598419 -0.03159955 -1923.93117285 959.75983133 2.00459647 80.999918494879 80.999918494879 161.999836989759 -94.694707284287 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.7524 -523.1380 -523.0563 -283.4201 -282.2165 -281.6146 -280.6892 -280.4299 -280.3009 -280.1110 -280.0237 -280.0165 -279.9813 -279.7887 -279.7686 -279.5675 -279.5045 -279.2899 -279.2090 -279.1914 -279.1448 -279.1443 -33.6564 -31.7698 -31.1425 -27.3637 -27.0461 -25.1824 -25.1017 -23.9059 -23.4427 -23.0878 -22.4873 -21.9487 -21.7838 -21.6527 -21.4032 -20.1593 -18.7446 -18.3457 -17.9978 -17.6548 -17.2874 -16.9874 -16.4724 -16.1825 -15.8398 -15.6965 -15.6542 -15.4611 -15.1573 -14.8151 -14.7185 -14.4541 -14.3899 -14.1932 -14.0632 -13.9312 -13.7898 -13.6035 -13.4102 -13.2696 -13.0399 -12.9403 -12.8707 -12.7696 -12.7155 -12.5599 -12.3121 -12.2779 -12.0572 -11.3701 -11.1330 -11.0007 -10.4125 -10.3289 -10.1593 -10.0743 -9.7105 -9.5385 -8.4274 0.5936 1.9941 2.7413 2.9183 3.0969 3.2534 3.4031 3.6094 3.7256 4.0259 4.1003 4.3244 4.5906 4.6107 4.6987 4.8179 4.9647 5.0521 5.1709 5.2943 5.3433 5.4279 5.5401 5.6327 5.7233 6.0214 6.0781 6.2185 6.3029 6.3539 6.4476 6.4982 6.5584 6.6168 6.7548 6.8251 6.9298 6.9823 7.1504 7.2974 7.3211 7.4367 7.6338 7.7530 7.7735 8.1211 8.1507 8.2174 8.3651 8.5199 8.6148 8.7715 8.9275 8.9893 9.1623 9.2797 9.5605 9.6791 9.9306 10.0362 10.1504 10.2191 10.4701 10.5734 10.6008 10.7510 10.9695 11.0838 11.1703 11.2620 11.4489 11.5007 11.7269 11.8177 11.9736 12.1032 12.2273 12.2548 12.3765 12.5872 12.7105 12.8083 12.9677 13.0519 13.1430 13.2430 13.2783 13.4380 13.4990 13.5788 13.6825 13.7036 13.7943 13.9243 14.0571 14.1383 14.2482 14.2702 14.3711 14.5048 14.5735 14.6781 14.7421 14.9194 14.9702 15.0510 15.1268 15.2135 15.2750 15.3656 15.4571 15.4781 15.5061 15.6535 15.7185 15.7948 15.9372 16.0552 16.1160 16.2237 16.2849 16.5283 16.6593 16.7619 16.7908 16.9700 17.0003 17.0792 17.2481 17.4747 17.5231 17.7192 17.8622 18.0181 18.0912 18.1920 18.4545 18.5419 18.8419 18.9381 19.2556 19.3879 19.5486 19.8012 19.8832 19.9959 20.1015 20.2447 20.3937 20.6464 20.7525 20.8738 20.9184 21.1532 21.2260 21.5573 21.6654 21.9427 22.1894 22.5018 22.6546 23.0183 23.0740 23.3319 23.5594 23.7263 23.9704 24.2148 24.4226 24.5335 24.7413 24.7729 25.1242 25.1935 25.2899 25.4582 25.5291 25.9455 26.0244 26.1826 26.4459 26.4653 26.5702 26.8283 27.0116 27.3076 27.3795 27.4207 27.6212 27.7517 27.8991 27.9864 28.1644 28.2206 28.3131 28.4485 28.5796 28.6541 28.9108 29.0068 29.1465 29.2470 29.3018 29.5398 29.5711 29.6958 29.8145 29.9501 30.0492 30.1167 30.2921 30.5037 30.5991 30.7794 30.8275 31.1737 31.2287 31.4543 31.4977 31.5832 31.7860 32.0034 32.0947 32.2249 32.3578 32.4754 32.6512 32.6716 32.7381 32.9720 33.1121 33.1981 33.4232 33.4442 33.7385 33.8565 34.0116 34.1392 34.3541 34.6391 34.6729 34.7910 34.9580 35.3926 35.5017 35.5759 35.6509 35.7567 36.1825 36.2781 36.5627 36.8597 36.9553 36.9829 37.0837 37.2716 37.4899 37.5358 37.8291 37.8710 38.2239 38.2572 38.3268 38.5459 38.6085 38.7875 39.0073 39.0337 39.2499 39.3336 39.4844 39.4983 39.7893 39.8440 40.0467 40.3392 40.5528 40.7953 40.8608 40.9922 41.1103 41.5144 41.5644 41.7029 41.7489 41.7955 41.9586 42.1182 42.3549 42.4053 42.5098 42.6389 42.7451 42.8299 42.9155 43.0996 43.3184 43.3288 43.4810 43.5190 43.6529 43.7976 43.9194 43.9859 44.0663 44.1330 44.2535 44.3665 44.4568 44.5980 44.8238 45.1282 45.3469 45.4124 45.5036 45.6796 45.7665 45.8266 46.1835 46.3611 46.5484 46.6319 46.8732 46.9607 47.0209 47.2312 47.4307 47.6126 47.6521 48.0866 48.1923 48.3036 48.5356 48.6804 48.8983 48.9429 49.5803 49.7180 50.1254 50.4000 50.5573 50.7866 50.9208 51.0828 51.2069 51.6842 51.9254 52.0887 52.3372 52.4450 53.3208 53.6347 53.7603 54.2840 54.5451 54.6143 54.9514 55.2015 55.6730 55.9289 56.3151 56.4762 56.6389 56.6642 56.9463 57.4008 57.6575 57.9401 58.1930 58.2649 58.5744 59.2184 59.4095 59.5322 59.9742 60.1021 60.2393 60.4241 60.8922 61.3246 61.4980 61.9557 62.0980 62.3322 62.4287 62.5381 62.8703 63.2380 63.3412 63.8788 64.1845 64.4559 64.5369 65.1021 65.2946 65.8330 66.3226 66.8851 67.0680 67.2340 67.3272 67.5189 67.8418 68.2169 68.9571 69.1105 69.5008 69.6030 69.9460 70.1729 70.3880 70.7130 70.9745 71.2392 71.3760 71.4255 71.6065 71.7028 71.9072 71.9914 72.2181 72.3322 72.6188 73.0462 73.1813 73.3144 73.4249 73.6448 73.9588 74.1810 74.2788 74.4252 74.5144 74.6422 75.0613 75.1835 75.3313 75.5296 75.5387 76.1743 76.3834 76.4445 76.8096 76.8718 77.1104 77.3253 77.4902 77.7230 78.0190 78.1111 78.3321 78.5245 78.5732 78.5895 78.7759 78.9109 79.3170 79.3844 79.4499 79.6792 79.7830 79.8919 80.0237 80.0421 80.2409 80.5448 80.6565 80.7496 80.8554 81.0938 81.1565 81.2592 81.4222 81.6396 81.7019 81.7071 82.0074 82.0350 82.1739 82.3005 82.4257 82.5909 82.6956 82.7393 82.9219 83.1062 83.2520 83.3337 83.4416 83.5674 83.5929 83.6576 84.1851 84.2783 84.3833 84.5329 84.7469 84.7997 84.8894 85.0375 85.0719 85.2580 85.3279 85.3983 85.5227 85.6961 85.8160 86.0892 86.2725 86.3102 86.3842 86.5558 86.6511 86.7518 86.9207 87.1232 87.2227 87.3094 87.4422 87.5104 87.7072 87.9777 88.2032 88.2724 88.4721 88.6814 88.8828 88.9693 89.2784 89.4440 89.5755 89.7526 89.9162 90.0376 90.1196 90.3269 90.4721 90.7206 90.8213 91.0166 91.1680 91.2520 91.3459 91.3904 91.5504 91.6938 91.7866 92.0321 92.2582 92.4546 92.6553 92.7860 92.8192 93.0829 93.2024 93.3466 93.4396 93.5675 93.6959 93.8754 94.0328 94.0880 94.3216 94.5160 94.7234 94.9494 95.0837 95.1439 95.3019 95.4986 95.7586 95.9331 96.0852 96.3365 96.3668 96.5689 96.5929 96.7710 96.9498 97.0387 97.2791 97.3959 97.5717 97.7861 97.8968 98.0809 98.3311 98.5740 98.6971 98.8141 98.9513 99.0409 99.2860 99.5761 99.5864 99.6253 99.7906 100.0180 100.2188 100.2782 100.4422 100.5379 100.6232 100.6261 100.8722 100.9941 101.1530 101.3642 101.4808 101.5432 101.9849 102.2252 102.4220 102.6747 102.8091 102.9246 103.0200 103.3221 103.4600 103.6852 103.8721 103.9652 104.1096 104.2770 104.4284 104.7045 105.0340 105.1445 105.3660 105.6392 105.7149 105.9893 106.2208 106.3782 106.7763 106.9446 107.1237 107.2596 107.5063 107.9348 107.9996 108.1031 108.3331 108.4442 108.5370 108.8422 108.9207 109.0818 109.1928 109.2826 109.4376 109.4924 109.5968 109.8110 109.9920 110.2022 110.4936 110.5587 110.6875 110.8755 110.9747 111.1106 111.4082 111.4633 111.6254 111.7107 111.8480 112.1049 112.2894 112.4189 112.6709 112.7960 113.0037 113.1249 113.3007 113.3867 113.6868 113.7657 113.8809 113.9991 114.1514 114.4429 114.6781 114.8344 115.0263 115.0794 115.2084 115.2785 115.5347 115.7004 115.7406 116.0013 116.0882 116.1200 116.4856 116.5471 116.5941 116.7482 116.7969 116.9611 117.1666 117.2569 117.5185 117.6061 117.7117 117.8115 118.0695 118.1234 118.5613 118.6232 118.7723 118.9164 119.1466 119.5125 119.6544 119.7885 119.8440 120.1739 120.2174 120.4972 120.6673 120.7821 121.0946 121.3448 121.5206 121.6352 122.0312 122.1680 122.3551 122.8404 122.9440 123.0194 123.5274 123.5984 123.6895 123.7011 123.7866 124.5538 124.7379 125.0707 125.2989 125.8907 126.0253 126.1594 126.2650 127.0063 127.0530 127.4111 127.8612 127.9488 128.3225 128.4422 128.6117 129.1299 129.1731 129.3341 129.6211 129.9246 130.1074 130.2822 130.3664 130.4969 130.6382 130.8948 131.1303 131.2354 131.3551 131.7626 131.8216 132.0276 132.6600 133.0450 133.1442 133.2385 133.5598 133.8466 134.0965 134.2727 134.3990 134.6246 134.6305 135.1148 135.5022 136.1909 136.5835 136.7326 137.0935 137.7363 137.8659 138.1481 138.5765 138.6595 139.0473 139.2118 139.8596 140.5023 140.5503 140.9134 141.0573 141.1334 141.3307 141.5670 141.9931 142.0396 142.3237 142.6185 142.8837 143.0321 143.1612 143.5502 143.7390 143.8494 144.0435 144.0791 144.3635 144.6430 144.8887 145.0438 145.0925 145.4419 145.7166 145.9018 146.0716 146.1469 146.3886 146.4372 146.5904 146.6360 146.8965 147.0755 147.2339 147.4661 147.7633 148.0650 148.2072 148.2970 148.7536 148.8174 148.9873 149.2718 149.4576 149.5305 149.7469 149.9021 150.2370 150.2631 150.5411 150.7739 150.8084 151.0193 151.3540 151.5840 151.5998 151.9462 152.2161 152.7279 152.9183 153.3544 153.7248 153.8900 154.0962 154.3088 154.9654 154.9950 155.4977 155.6840 156.7846 157.0915 157.3263 157.4051 157.6008 157.7140 157.8063 158.1774 158.2438 158.6659 158.8920 159.1784 159.4025 159.6035 159.9892 160.3216 160.6611 160.9071 161.4505 161.8757 162.2033 164.2151 165.0480 168.1019 168.6509 168.7639 171.5597 172.5688 173.3460 176.3005 176.8625 177.9494 178.7431 180.3037 182.3077 182.4814 185.4874 185.8500 187.3174 188.5346 189.4723 193.3874 194.1688 194.9805 196.0335 196.5880 199.3663 205.4095 208.2668 614.2476 621.3425 625.9706 631.9443 633.4589 635.3324 637.4317 639.6871 640.4237 641.6728 643.1914 643.3648 645.0074 645.0964 647.5196 648.4022 649.9699 650.9834 651.5960 1198.8706 1201.6837 1214.1797 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.294513 -0.469103 -0.444478 0.105371 0.036591 -0.100627 -0.284651 -0.262064 -0.300679 0.394104 -0.051933 0.245747 -0.217071 -0.254259 -0.132166 -0.030641 -0.090850 0.288384 -0.244311 -0.114548 -0.446255 0.042862 0.116276 0.094965 0.101572 0.096826 0.096153 0.093729 0.094426 0.086877 0.121996 0.103936 0.101059 0.099897 0.092764 0.087860 0.091624 0.096736 0.087869 0.095365 0.102068 0.118293 0.112246 0.130726 0.115185 0.286642 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 8.2945 8.4691 8.4445 5.8946 5.9634 6.1006 6.2847 6.2621 6.3007 5.6059 6.0519 5.7543 6.2171 6.2543 6.1322 6.0306 6.0908 5.7116 6.2443 6.1145 6.4463 5.9571 0.8837 0.9050 0.8984 0.9032 0.9038 0.9063 0.9056 0.9131 0.8780 0.8961 0.8989 0.9001 0.9072 0.9121 0.9084 0.9033 0.9121 0.9046 0.8979 0.8817 0.8878 0.8693 0.8848 0.7134 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2945 -0.4691 -0.4445 0.1054 0.0366 -0.1006 -0.2847 -0.2621 -0.3007 0.3941 -0.0519 0.2457 -0.2171 -0.2543 -0.1322 -0.0306 -0.0908 0.2884 -0.2443 -0.1145 -0.4463 0.0429 0.1163 0.0950 0.1016 0.0968 0.0962 0.0937 0.0944 0.0869 0.1220 0.1039 0.1011 0.0999 0.0928 0.0879 0.0916 0.0967 0.0879 0.0954 0.1021 0.1183 0.1122 0.1307 0.1152 0.2866 2.1293 2.0249 2.0623 3.7117 3.7358 3.8854 3.9063 3.9081 3.8517 4.0996 3.7850 3.7751 3.9220 3.9388 3.8977 3.7474 3.5161 4.0707 3.9394 3.8871 3.8348 3.5417 1.0024 1.0297 0.9989 1.0135 1.0015 1.0022 1.0019 1.0054 1.0222 1.0292 1.0294 1.0236 0.9965 1.0089 0.9964 0.9967 1.0137 0.9972 1.0048 1.0052 1.0000 0.9897 1.0148 0.9473 2.1293 2.0249 2.0623 3.7117 3.7358 3.8854 3.9063 3.9081 3.8517 4.0996 3.7850 3.7751 3.9220 3.9388 3.8977 3.7474 3.5161 4.0707 3.9394 3.8871 3.8348 3.5417 1.0024 1.0297 0.9989 1.0135 1.0015 1.0022 1.0019 1.0054 1.0222 1.0292 1.0294 1.0236 0.9965 1.0089 0.9964 0.9967 1.0137 0.9972 1.0048 1.0052 1.0000 0.9897 1.0148 0.9473 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1525 0.8077 1.8280 2.0122 0.9097 0.8819 0.9425 0.9372 0.8732 0.9552 1.0186 1.0180 1.0395 0.9894 0.9942 0.9892 0.9923 0.9944 0.9854 1.8591 0.9745 0.9602 0.9719 0.9227 0.9810 0.9765 0.9812 1.0009 0.9805 0.9834 1.0031 0.9829 1.0085 0.9762 0.9755 1.6672 0.9540 1.0005 0.8907 0.9997 0.9827 0.9652 1.1433 -0.1402 1.0006 0.9862 2.6721 0.9368 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.021215590 -964.192557114936 -26.08900 24.40964 -1.67936 4.75370 -4.43657 0.31712 -16.72528 15.43475 -1.29054 2.14156 5.44342