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 N C C 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 2 2 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 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.9599,-1.4766,.4078;1.8978,-.4614,1.5145;2.6337,.7994,1.1568;1.9713,2.0253,.8565;2.7641,3.1567,.5116;-5.0408,-2.5507,-1.096;1.2121,-1.0834,-.8388;4.0063,.7443,1.1298;.5644,2.1882,.8917;1.5724,-2.8226,.8947;4.172,3.0443,.4773;4.7836,1.8623,.7839;2.133,4.3859,.2085;-5.5119,-2.1721,.3123;-5.3736,-4.0197,-1.3787;-5.7248,-1.6518,-2.133;-.2652,-1.1691,-.6816;-.0161,3.3915,.5972;.7728,4.5045,.2486;-3.5907,-2.3632,-1.1832;-.986,-2.0795,-1.3426;-2.3956,-2.2062,-1.2463;2.3689,-.9342,2.3756;.85,-.3158,1.7625;1.5362,-.0742,-1.0949;1.5618,-1.7561,-1.6211;4.5098,-.1821,1.3863;-.076,1.3609,1.1636;.5696,-2.788,1.3109;2.2792,-3.1284,1.6611;1.6051,-3.5247,.0655;4.7601,3.9143,.2112;5.8622,1.78,.769;2.751,5.236,-.0541;-5.0378,-2.7953,1.0716;-6.5918,-2.3092,.3922;-5.2874,-1.1294,.5408;-5.0498,-4.3173,-2.3768;-4.8963,-4.6829,-.656;-6.4522,-4.1743,-1.3149;-5.5021,-.5988,-1.9565;-5.4084,-1.8999,-3.1468;-6.8073,-1.7808,-2.0773;-.7573,-.4543,-.0322;-1.0932,3.4898,.6349;.2991,5.4494,.017;-.4836,-2.787,-1.9971;2.9414,-1.5414,.1257; 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 1 Mult 1 NEL 158 Dim 1046 ENuc 1644.0389873613 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 4.373e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.373 sec Total time needed 0.781 sec 7 6 6 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 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.9599,-1.4766,.4078;1.8978,-.4614,1.5145;2.6337,.7994,1.1568;1.9713,2.0253,.8565;2.7641,3.1567,.5116;-5.0408,-2.5507,-1.096;1.2121,-1.0834,-.8388;4.0063,.7443,1.1298;.5644,2.1882,.8917;1.5724,-2.8226,.8947;4.172,3.0443,.4773;4.7836,1.8623,.7839;2.133,4.3859,.2085;-5.5119,-2.1721,.3123;-5.3736,-4.0197,-1.3787;-5.7248,-1.6518,-2.133;-.2652,-1.1691,-.6816;-.0161,3.3915,.5972;.7728,4.5045,.2486;-3.5907,-2.3632,-1.1832;-.986,-2.0795,-1.3426;-2.3956,-2.2062,-1.2463;2.3689,-.9342,2.3756;.85,-.3158,1.7625;1.5362,-.0742,-1.0949;1.5618,-1.7561,-1.6211;4.5098,-.1821,1.3863;-.076,1.3609,1.1636;.5696,-2.788,1.3109;2.2792,-3.1284,1.6611;1.6051,-3.5247,.0655;4.7601,3.9143,.2112;5.8622,1.78,.769;2.751,5.236,-.0541;-5.0378,-2.7953,1.0716;-6.5918,-2.3092,.3922;-5.2874,-1.1294,.5408;-5.0498,-4.3173,-2.3768;-4.8963,-4.6829,-.656;-6.4522,-4.1743,-1.3149;-5.5021,-.5988,-1.9565;-5.4084,-1.8999,-3.1468;-6.8073,-1.7808,-2.0773;-.7573,-.4543,-.0322;-1.0932,3.4898,.6349;.2991,5.4494,.017;-.4836,-2.787,-1.9971;2.9414,-1.5414,.1257; 1 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" 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.9599,-1.4766,.4078;1.8978,-.4614,1.5145;2.6337,.7994,1.1568;1.9713,2.0253,.8565;2.7641,3.1567,.5116;-5.0408,-2.5507,-1.096;1.2121,-1.0834,-.8388;4.0063,.7443,1.1298;.5644,2.1882,.8917;1.5724,-2.8226,.8947;4.172,3.0443,.4773;4.7836,1.8623,.7839;2.133,4.3859,.2085;-5.5119,-2.1721,.3123;-5.3736,-4.0197,-1.3787;-5.7248,-1.6518,-2.133;-.2652,-1.1691,-.6816;-.0161,3.3915,.5972;.7728,4.5045,.2486;-3.5907,-2.3632,-1.1832;-.986,-2.0795,-1.3426;-2.3956,-2.2062,-1.2463;2.3689,-.9342,2.3756;.85,-.3158,1.7625;1.5362,-.0742,-1.0949;1.5618,-1.7561,-1.6211;4.5098,-.1821,1.3863;-.076,1.3609,1.1636;.5696,-2.788,1.3109;2.2792,-3.1284,1.6611;1.6051,-3.5247,.0655;4.7601,3.9143,.2112;5.8622,1.78,.769;2.751,5.236,-.0541;-5.0378,-2.7953,1.0716;-6.5918,-2.3092,.3922;-5.2874,-1.1294,.5408;-5.0498,-4.3173,-2.3768;-4.8963,-4.6829,-.656;-6.4522,-4.1743,-1.3149;-5.5021,-.5988,-1.9565;-5.4084,-1.8999,-3.1468;-6.8073,-1.7808,-2.0773;-.7573,-.4543,-.0322;-1.0932,3.4898,.6349;.2991,5.4494,.017;-.4836,-2.787,-1.9971;2.9414,-1.5414,.1257; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 1.8900 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 2842 GEPOL Volume 2260.3617 GEPOL Surface-area 1321.6990 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -870.50511542 1644.03898736 -2514.54410278 -4419.58291919 1905.03881641 -0.09922269 -1736.70761250 866.20249708 2.00496722 79.000043003951 79.000043003951 158.000086007903 -89.065581785769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -396.2443 -281.5942 -281.5931 -281.1757 -280.8353 -280.7616 -280.6607 -280.5920 -280.5063 -280.4234 -280.2666 -280.1523 -280.1060 -280.0928 -280.0665 -280.0603 -280.0564 -280.0089 -279.9044 -279.4144 -279.4139 -279.4064 -31.2873 -27.7021 -26.2976 -26.2124 -25.9083 -25.2421 -24.2143 -23.8446 -23.8056 -23.1225 -22.6979 -21.9592 -21.9558 -21.7633 -20.4268 -20.1909 -19.7681 -19.4602 -18.8960 -18.5049 -17.5314 -17.2804 -17.1771 -16.9236 -16.6452 -16.3320 -15.9129 -15.4339 -15.3481 -14.9412 -14.9172 -14.7977 -14.6327 -14.4425 -14.2751 -14.1220 -13.8992 -13.8755 -13.8226 -13.5405 -13.4682 -13.4225 -13.0787 -12.9450 -12.6191 -12.4607 -12.3007 -12.1918 -12.0341 -11.9740 -11.8151 -11.7423 -10.8138 -10.0523 -9.4348 -9.2406 -8.5944 0.0933 0.6116 0.9799 1.9617 2.6221 2.8329 3.0826 3.3307 3.6483 3.7246 3.9601 3.9738 4.1372 4.3149 4.3791 4.4611 4.5222 4.6257 4.7371 4.7789 4.8038 4.9745 5.0231 5.0638 5.1765 5.3175 5.3680 5.5276 5.5905 5.7511 5.9421 6.0670 6.1314 6.2800 6.4665 6.5290 6.5905 6.5967 6.7403 6.8272 6.9704 6.9838 7.0973 7.1661 7.2761 7.4001 7.6148 7.7252 7.7921 7.8803 8.0187 8.0576 8.2096 8.3939 8.4207 8.5817 8.6673 8.7822 8.8823 9.1022 9.2003 9.5063 9.5689 9.5964 9.6825 9.7397 9.9087 10.0180 10.0921 10.1777 10.3136 10.4069 10.5114 10.6368 10.7834 10.8437 11.0656 11.2528 11.3612 11.3988 11.5346 11.6620 11.7631 11.8795 11.9680 12.1885 12.2980 12.3202 12.3817 12.4322 12.5948 12.7149 12.8091 12.9314 13.0767 13.1537 13.3038 13.3455 13.5002 13.5067 13.6281 13.6910 13.8001 13.9378 13.9677 14.0742 14.1222 14.1693 14.3573 14.4007 14.5249 14.5542 14.6040 14.6412 14.8002 14.8953 15.0260 15.1562 15.1950 15.3082 15.3853 15.4603 15.5656 15.6141 15.6845 15.7650 15.9525 16.1677 16.3370 16.4505 16.5379 16.7510 16.7883 16.8671 17.0652 17.2797 17.4389 17.5558 17.7341 17.9184 18.0428 18.1437 18.2287 18.5719 18.6944 18.7607 18.9379 19.2879 19.3319 19.5339 19.5981 19.7457 19.9260 20.0951 20.4250 20.5040 20.7987 20.8266 20.8840 21.0575 21.2116 21.2556 21.4332 21.5679 21.6366 21.7698 21.8958 21.9227 22.0442 22.3423 22.5148 22.6817 22.8342 22.9482 22.9959 23.3426 23.3950 23.4506 23.7720 23.8659 24.0932 24.1358 24.1728 24.3875 24.4074 24.6930 24.8592 25.0964 25.2143 25.2460 25.5446 25.7020 26.0644 26.0844 26.2221 26.6182 26.6497 26.6742 26.8476 26.9300 27.1060 27.2760 27.5492 27.6185 27.7543 27.8038 27.8498 28.0431 28.2489 28.2900 28.3606 28.4826 28.5871 28.6619 28.7572 28.9190 28.9716 29.4257 29.4472 29.4564 29.6944 29.8887 30.0399 30.2774 30.5001 30.6578 30.7203 30.7408 30.9309 30.9967 31.0656 31.3154 31.4840 31.6879 31.8927 32.0572 32.1045 32.3066 32.4673 32.6202 32.8081 32.9796 33.0293 33.2842 33.4380 33.5668 33.8220 33.9061 34.0473 34.0844 34.1931 34.4336 34.5101 34.6408 34.7313 34.8146 34.8993 35.0433 35.1606 35.4622 35.5181 35.5468 35.8644 36.0970 36.2291 36.3304 36.5292 36.5864 36.8092 36.9680 37.1267 37.1520 37.3323 37.3832 37.6485 37.7879 37.9812 38.0012 38.2447 38.3182 38.3818 38.3994 38.5582 38.8603 39.0120 39.1278 39.1838 39.2828 39.3712 39.4645 39.5487 39.7918 40.0593 40.2660 40.3868 40.5358 40.6213 40.7347 40.9530 41.1462 41.3533 41.4324 41.7090 41.7440 41.9480 42.0953 42.1332 42.1699 42.3268 42.4082 42.4840 42.5750 42.6672 42.9380 43.0163 43.2302 43.2927 43.3574 43.6644 43.7082 43.7743 43.8678 44.0775 44.3243 44.3667 44.6715 44.7875 44.9247 45.0682 45.1812 45.4888 45.6166 45.8945 45.9532 46.0510 46.0934 46.5031 46.6538 46.6813 46.7702 46.9314 46.9829 47.2678 47.3321 47.4138 47.6375 47.7850 48.0233 48.3351 48.4549 48.5334 48.6142 48.7899 48.9388 49.1770 49.3482 49.4783 49.6890 49.8258 50.1832 50.3379 50.4208 50.6869 50.8609 51.0165 51.3435 51.5692 51.6377 51.9136 52.1519 52.4213 52.6968 53.2635 53.6351 53.9271 54.1352 54.3047 54.7099 54.7751 54.9371 55.4894 55.5763 55.9979 56.0801 56.5175 56.8169 57.2209 57.5231 57.7662 58.0001 58.2087 58.5920 58.6519 58.8253 58.9525 59.0276 59.2773 59.3736 59.6924 59.8821 60.2399 60.3248 60.9183 61.1915 61.7868 61.9824 62.2647 62.3407 62.3999 62.5434 63.0699 63.4707 63.7449 63.9665 64.0534 64.4412 64.5825 65.2966 65.6678 66.3597 66.4226 66.5125 67.0943 67.1897 67.9095 68.0227 68.5494 68.8093 68.8513 69.0436 69.4704 69.6509 70.0326 70.4353 70.5221 70.8112 71.1295 71.2266 71.3566 71.8002 71.9286 72.0153 72.1575 72.3256 72.4143 72.7404 72.9878 73.1959 73.5856 73.7693 74.0015 74.1335 74.5026 74.6223 74.8960 75.2223 75.3431 75.4084 75.5602 75.7327 75.7843 75.9978 76.2166 76.5512 76.6258 76.7112 76.8085 77.0005 77.0636 77.2869 77.3529 77.3890 77.5194 77.8562 78.1718 78.5119 78.6304 78.7766 78.8837 78.9462 78.9664 79.0433 79.1667 79.2971 79.4245 79.6322 79.8455 79.9604 80.0588 80.1517 80.3012 80.3655 80.5620 80.6448 80.7593 80.9850 81.2313 81.2975 81.5113 81.5835 81.7334 81.8917 82.0295 82.1659 82.2556 82.6038 82.6397 82.8488 83.0010 83.1290 83.2397 83.2833 83.3839 83.7859 83.8328 83.8972 84.0343 84.1492 84.2690 84.3760 84.4457 84.5616 84.5847 84.7757 84.9667 84.9997 85.1632 85.2713 85.3505 85.6358 85.7427 85.8266 86.0299 86.1400 86.2616 86.3201 86.4120 86.4225 86.5063 86.6812 86.8079 86.9241 87.1063 87.1662 87.2327 87.4172 87.5912 87.8165 87.9609 88.2152 88.5166 88.5547 88.7360 88.7898 88.9315 89.0304 89.1927 89.3037 89.3597 89.3676 89.5748 89.7436 89.9552 90.1321 90.4371 90.5982 90.7717 90.9775 90.9990 91.0984 91.3281 91.5150 91.7011 91.8319 91.9404 92.0364 92.0701 92.1884 92.3624 92.4131 92.5443 92.9787 93.0705 93.2759 93.3689 93.4905 93.5997 93.8453 93.9468 94.0307 94.1570 94.2326 94.3668 94.4222 94.4714 94.5782 94.6495 94.8288 94.9505 94.9844 95.1577 95.2641 95.4270 95.6907 95.7967 95.9499 96.0354 96.4462 96.7294 96.7374 96.9400 97.0753 97.1775 97.2102 97.4792 97.6069 97.7144 97.7879 97.9710 98.1461 98.2582 98.5502 98.7669 98.8799 98.9978 99.1428 99.3828 99.4204 99.6409 99.7517 99.8875 100.1655 100.3004 100.3020 100.4865 100.5517 100.6894 100.9234 101.0990 101.1744 101.6537 101.7767 101.8642 102.0201 102.3986 102.6000 102.6477 102.9320 103.0105 103.2490 103.3746 103.4203 103.7548 103.8843 103.9386 104.0192 104.2676 104.3193 104.4009 104.4976 104.5957 104.9495 105.0169 105.1769 105.3971 105.5249 105.6470 105.9458 106.0966 106.3338 106.5507 106.6640 106.6972 106.8852 107.1421 107.2452 107.5440 107.7113 107.9213 107.9888 108.0588 108.4271 108.5999 108.6268 108.8441 108.9811 109.1651 109.3783 109.6464 109.7151 109.8785 109.9742 110.2086 110.3248 110.4426 110.4968 110.5427 110.9327 111.0197 111.3374 111.4367 111.5601 111.6097 111.9665 112.0894 112.1519 112.4899 112.6339 112.8294 112.9619 113.0383 113.2149 113.4864 113.7934 113.8873 114.0448 114.2240 114.5013 114.5282 114.6802 114.8280 114.8960 115.0708 115.1138 115.2301 115.2747 115.3837 115.5191 115.6594 115.7264 115.9461 115.9634 116.1988 116.3579 116.4643 116.5106 116.6325 116.7142 116.8941 116.9681 117.0814 117.2976 117.4031 117.6482 117.7734 117.7842 117.8635 117.9449 118.0563 118.3087 118.4908 118.5469 118.8052 118.8943 119.2336 119.3079 119.3555 119.5796 119.9535 120.1770 120.2936 120.4530 120.5834 120.6923 120.9808 121.1281 121.2261 121.5632 121.7761 122.1226 122.2696 122.6352 122.8002 122.9952 123.3239 123.3614 123.5665 123.6060 123.8184 123.8885 124.3190 124.5425 124.6204 124.7705 125.1195 125.3948 125.6299 125.8414 125.9154 126.5989 126.9292 127.3695 127.5265 127.6901 128.0247 128.0655 128.2656 128.5181 128.6288 128.8280 129.1921 129.3047 129.4686 129.6475 129.8449 130.0337 130.1603 130.4645 130.4898 130.6687 130.7161 131.1603 131.3695 131.6036 131.9043 132.1951 132.4922 132.6696 132.7251 132.9820 133.0576 133.2726 133.3948 133.5348 133.7491 134.0671 134.1991 134.2363 134.7196 134.7578 134.9983 135.1980 135.4377 135.5605 135.7744 136.0893 136.4819 136.8603 137.2597 137.6683 137.7897 137.9895 138.3700 138.8382 139.0296 139.3000 139.4156 139.8708 140.1709 140.5041 141.3790 141.5865 142.2215 142.2749 142.5065 142.5343 142.7035 143.0011 143.4586 143.7391 143.9570 144.3543 144.4869 144.5196 144.6857 144.8510 145.0310 145.4007 145.4531 145.5469 146.0031 146.3423 146.5293 147.0207 147.1497 147.4207 147.4986 147.7941 147.8410 147.9720 148.0191 148.1368 148.3363 148.4764 148.6137 148.7793 149.5018 149.6864 149.7520 149.8351 149.8578 149.9659 150.0281 150.3598 150.5301 150.6352 151.4151 151.5136 151.9829 152.3172 152.5413 153.3373 153.5358 153.8607 154.0749 154.4975 154.7517 154.9821 155.1618 155.6509 155.9460 156.4575 156.4804 156.5882 156.6947 157.0211 157.3092 157.5033 157.9211 158.0073 158.0471 158.1229 158.3672 159.5449 160.1089 160.1652 160.2926 160.7820 161.9471 162.0990 162.9975 163.7575 164.6286 165.7382 166.1789 166.8925 167.3311 168.7303 169.9895 170.2349 170.7890 173.5363 177.8091 183.9866 187.9736 616.4950 625.0181 626.6680 630.8419 632.3149 633.6076 635.0725 636.1188 637.0916 638.0747 639.1955 640.5838 643.6342 645.8714 645.9274 648.0041 649.7572 650.7441 651.1029 664.1083 665.9225 901.0700 1.0000000 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 N C C 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 0.221911 -0.101656 0.051294 -0.078899 -0.012105 0.055980 -0.106753 -0.171090 -0.222566 -0.213157 -0.121134 -0.145714 -0.086584 -0.288297 -0.288305 -0.286055 -0.158490 -0.148144 -0.143812 -0.258828 -0.197600 0.234391 0.154961 0.151261 0.159734 0.149211 0.144872 0.155523 0.138682 0.144966 0.142398 0.145014 0.159741 0.143013 0.100973 0.098474 0.100662 0.101217 0.101243 0.098160 0.101467 0.101882 0.098450 0.139896 0.157280 0.159990 0.138910 0.177631 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 N C C 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 6.7781 6.1017 5.9487 6.0789 6.0121 5.9440 6.1068 6.1711 6.2226 6.2132 6.1211 6.1457 6.0866 6.2883 6.2883 6.2861 6.1585 6.1481 6.1438 6.2588 6.1976 5.7656 0.8450 0.8487 0.8403 0.8508 0.8551 0.8445 0.8613 0.8550 0.8576 0.8550 0.8403 0.8570 0.8990 0.9015 0.8993 0.8988 0.8988 0.9018 0.8985 0.8981 0.9015 0.8601 0.8427 0.8400 0.8611 0.8224 7.0000 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 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 0.2219 -0.1017 0.0513 -0.0789 -0.0121 0.0560 -0.1068 -0.1711 -0.2226 -0.2132 -0.1211 -0.1457 -0.0866 -0.2883 -0.2883 -0.2861 -0.1585 -0.1481 -0.1438 -0.2588 -0.1976 0.2344 0.1550 0.1513 0.1597 0.1492 0.1449 0.1555 0.1387 0.1450 0.1424 0.1450 0.1597 0.1430 0.1010 0.0985 0.1007 0.1012 0.1012 0.0982 0.1015 0.1019 0.0985 0.1399 0.1573 0.1600 0.1389 0.1776 3.6136 3.8070 3.5006 3.7714 3.8593 4.0348 3.8968 3.9616 3.9137 3.8826 3.9339 3.9102 3.8748 3.8943 3.8946 3.8949 3.8497 3.9386 3.9095 4.0856 4.0188 3.6666 0.9949 0.9958 0.9875 0.9989 1.0012 1.0043 0.9885 0.9956 0.9925 1.0042 0.9905 1.0055 1.0054 1.0037 1.0058 1.0057 1.0054 1.0035 1.0055 1.0056 1.0031 1.0164 0.9933 0.9894 1.0031 0.9924 3.6136 3.8070 3.5006 3.7714 3.8593 4.0348 3.8968 3.9616 3.9137 3.8826 3.9339 3.9102 3.8748 3.8943 3.8946 3.8949 3.8497 3.9386 3.9095 4.0856 4.0188 3.6666 0.9949 0.9958 0.9875 0.9989 1.0012 1.0043 0.9885 0.9956 0.9925 1.0042 0.9905 1.0055 1.0054 1.0037 1.0058 1.0057 1.0054 1.0035 1.0055 1.0056 1.0031 1.0164 0.9933 0.9894 1.0031 0.9924 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8910 0.8504 0.8934 0.9471 0.8627 0.9759 1.0248 1.1215 1.5234 1.3132 1.2257 1.2452 1.2575 0.9390 0.9406 0.9416 1.3938 -0.2741 0.9658 0.9930 0.9877 1.3028 0.9832 1.5982 0.9635 0.9772 0.9745 0.9715 1.5646 0.9664 0.9825 1.5634 0.9698 0.9874 0.9914 0.9872 0.9871 0.9874 0.9916 0.9867 0.9867 0.9905 1.8664 0.9670 1.2736 0.9813 0.9806 2.7364 1.1647 0.9535 0 1 0 6 0 9 0 47 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.021096422 -870.526211845624 -20.26211 23.34461 3.08250 -18.84634 16.35957 -2.48677 -2.58239 3.31927 0.73688 4.02850 10.23963