Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.5552,-.3918,.4496;-.8332,.562,1.9143;3.9218,2.6699,-.1092;-2.8421,-1.5373,.6738;-3.1235,-.1595,.1573;-1.71,-.7102,.0864;-2.9282,-1.7795,2.1602;-3.2596,-2.7402,-.1384;-3.8742,.0988,-1.0851;-.6578,-.1098,.925;-4.784,1.0648,-1.2491;1.6839,.1685,1.1289;-5.5163,1.2227,-2.5463;-5.1711,2.0344,-.1655;1.9223,1.6364,.7961;2.9038,-.5532,.6218;3.828,.2949,.146;3.3204,1.6705,.2228;2.9846,-2.0308,.7002;5.1604,-.0374,-.4304;5.1244,-.4755,-1.866;4.0435,-.6709,-2.611;-3.2645,.577,.9417;-1.3718,-1.0417,-.8893;-2.7341,-.8905,2.756;-3.9317,-2.1271,2.4134;-2.2262,-2.5555,2.4728;-2.6883,-3.6196,.1653;-4.3169,-2.9622,.0223;-3.1076,-2.6076,-1.2087;-3.6685,-.5573,-1.9255;1.5799,.0043,2.2053;-5.3303,2.2066,-2.9856;-5.2299,.4676,-3.2787;-6.5977,1.154,-2.3975;-5.8774,1.5841,.5377;-4.3174,2.3836,.4171;-5.6596,2.9156,-.5837;1.845,2.2912,1.6647;1.2162,2.0071,.0488;3.9874,-2.4001,.4928;2.3052,-2.4942,-.0186;2.6817,-2.3826,1.6887;5.8239,.8285,-.3474;5.6431,-.8239,.1587;6.1008,-.6483,-2.3089;4.1348,-.9932,-3.6406;3.037,-.5155,-2.241; 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 1786.1166506256 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 1.735e-05 Time for diagonalization 0.172 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.167 sec Total time needed 0.343 sec 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.5552,-.3918,.4496;-.8332,.562,1.9143;3.9218,2.6699,-.1092;-2.8421,-1.5372,.6738;-3.1235,-.1595,.1573;-1.71,-.7102,.0864;-2.9282,-1.7795,2.1602;-3.2596,-2.7402,-.1384;-3.8742,.0988,-1.0851;-.6578,-.1098,.925;-4.784,1.0648,-1.2491;1.6839,.1685,1.1289;-5.5163,1.2227,-2.5463;-5.1711,2.0344,-.1655;1.9223,1.6364,.7961;2.9038,-.5532,.6218;3.828,.2949,.146;3.3204,1.6705,.2228;2.9846,-2.0308,.7002;5.1604,-.0374,-.4304;5.1244,-.4755,-1.866;4.0435,-.6709,-2.611;-3.2645,.577,.9417;-1.3718,-1.0417,-.8893;-2.7341,-.8905,2.756;-3.9317,-2.1271,2.4134;-2.2262,-2.5555,2.4728;-2.6883,-3.6196,.1653;-4.3169,-2.9622,.0223;-3.1076,-2.6076,-1.2087;-3.6685,-.5573,-1.9255;1.5799,.0043,2.2053;-5.3303,2.2066,-2.9856;-5.2299,.4676,-3.2787;-6.5977,1.154,-2.3975;-5.8774,1.5841,.5377;-4.3174,2.3836,.4171;-5.6596,2.9156,-.5837;1.845,2.2912,1.6647;1.2162,2.0071,.0488;3.9874,-2.4001,.4928;2.3052,-2.4942,-.0186;2.6817,-2.3826,1.6887;5.8239,.8285,-.3474;5.6431,-.824,.1587;6.1008,-.6483,-2.3089;4.1348,-.9932,-3.6406;3.037,-.5155,-2.241; 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:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.5552,-.3918,.4496;-.8332,.562,1.9143;3.9218,2.6699,-.1092;-2.8421,-1.5373,.6738;-3.1235,-.1595,.1573;-1.71,-.7102,.0864;-2.9282,-1.7795,2.1602;-3.2596,-2.7402,-.1384;-3.8742,.0988,-1.0851;-.6578,-.1098,.925;-4.784,1.0648,-1.2491;1.6839,.1685,1.1289;-5.5163,1.2227,-2.5463;-5.1711,2.0344,-.1655;1.9223,1.6364,.7961;2.9038,-.5532,.6218;3.828,.2949,.146;3.3204,1.6705,.2228;2.9846,-2.0308,.7002;5.1604,-.0374,-.4304;5.1244,-.4755,-1.866;4.0435,-.6709,-2.611;-3.2645,.577,.9417;-1.3718,-1.0417,-.8893;-2.7341,-.8905,2.756;-3.9317,-2.1271,2.4134;-2.2262,-2.5555,2.4728;-2.6883,-3.6196,.1653;-4.3169,-2.9622,.0223;-3.1076,-2.6076,-1.2087;-3.6685,-.5573,-1.9255;1.5799,.0043,2.2053;-5.3303,2.2066,-2.9856;-5.2299,.4676,-3.2787;-6.5977,1.154,-2.3975;-5.8774,1.5841,.5377;-4.3174,2.3836,.4171;-5.6596,2.9156,-.5837;1.845,2.2912,1.6647;1.2162,2.0071,.0488;3.9874,-2.4001,.4928;2.3052,-2.4942,-.0186;2.6817,-2.3826,1.6887;5.8239,.8285,-.3474;5.6431,-.8239,.1587;6.1008,-.6483,-2.3089;4.1348,-.9932,-3.6406;3.037,-.5155,-2.241; 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 2884 GEPOL Volume 2238.4820 GEPOL Surface-area 1339.5092 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -965.42981435 1786.11665063 -2751.54646498 -4858.49784677 2106.95138179 -0.03005052 -1926.42106362 960.99124927 2.00461874 81.999915443761 81.999915443761 163.999830887522 -95.137588215098 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 -524.7708 -523.0733 -523.0655 -283.3687 -282.1362 -281.5740 -280.5507 -280.3375 -279.9860 -279.9040 -279.8953 -279.7978 -279.7651 -279.7399 -279.7356 -279.5314 -279.2718 -279.2705 -279.2092 -279.1738 -279.1678 -279.1610 -33.7025 -31.6909 -31.1298 -27.3798 -26.9550 -25.1556 -25.0361 -23.8124 -23.4470 -23.0616 -22.3765 -21.8768 -21.7791 -21.5629 -21.3425 -20.0766 -18.6284 -18.2733 -18.1191 -17.9919 -17.4340 -16.8419 -16.3598 -16.2274 -15.9127 -15.6965 -15.5083 -15.3117 -15.2505 -15.0157 -14.6506 -14.4094 -14.3247 -14.2272 -14.0970 -13.8566 -13.5556 -13.4786 -13.3978 -13.3077 -13.2009 -13.0043 -12.9840 -12.8849 -12.7984 -12.4884 -12.3863 -12.3510 -12.1668 -12.0368 -11.6803 -11.3561 -11.1865 -11.1482 -10.5283 -10.0445 -9.6836 -9.5329 -9.5067 -8.4015 0.6825 1.9698 2.4433 2.8330 3.1228 3.3237 3.4681 3.7933 3.8723 3.9464 4.2617 4.4104 4.6125 4.7448 4.8268 4.9343 5.0029 5.1071 5.2630 5.3183 5.4944 5.5412 5.6153 5.7461 5.8037 5.8525 5.9407 6.1305 6.2110 6.3313 6.3884 6.4477 6.5545 6.6626 6.7795 6.8556 6.9812 7.1118 7.2511 7.3392 7.4199 7.5873 7.6477 7.7654 7.8803 7.9358 8.1479 8.1655 8.3421 8.5731 8.5794 8.7451 8.8154 9.0047 9.0281 9.3808 9.4544 9.6480 9.6764 9.8356 10.1670 10.2181 10.3420 10.5138 10.6731 10.8195 10.9301 11.0245 11.0939 11.1274 11.2818 11.4442 11.6921 11.7231 11.8149 11.8748 12.0327 12.1664 12.2115 12.3585 12.5449 12.5888 12.7873 12.8520 12.8969 12.9851 13.1096 13.2169 13.3239 13.3687 13.5171 13.6337 13.6636 13.7602 13.8309 13.8709 13.9593 14.1610 14.1998 14.2964 14.3593 14.4064 14.5476 14.6229 14.6788 14.8176 14.9188 15.0160 15.0352 15.1453 15.2188 15.3005 15.3156 15.3745 15.4962 15.6090 15.7064 15.7716 15.8816 16.0067 16.0870 16.1754 16.3451 16.4824 16.5972 16.6723 16.7345 16.8810 16.9300 17.0566 17.2898 17.3508 17.4773 17.5479 17.6365 17.7320 17.8938 17.9928 18.2042 18.4435 18.5189 19.0150 19.0396 19.0701 19.4013 19.4136 19.6589 19.7964 19.9698 20.0693 20.2161 20.4567 20.7125 20.8120 20.8979 21.2156 21.3609 21.5544 21.7487 21.9865 22.1371 22.3012 22.5202 22.8114 22.9345 23.0107 23.3783 23.5326 23.7253 23.9449 24.0755 24.3296 24.4426 24.6273 24.7888 24.8445 24.9845 25.2637 25.4729 25.5346 25.6931 25.8995 25.9810 26.3757 26.4628 26.6926 26.7880 27.0784 27.1343 27.3708 27.3893 27.5228 27.6138 27.8583 27.9663 28.0079 28.1680 28.3143 28.3615 28.6143 28.7016 28.7388 28.9256 28.9790 29.2126 29.3729 29.5107 29.5578 29.8257 29.8784 29.9969 30.0526 30.2260 30.3437 30.5108 30.6030 30.8204 30.8705 30.9330 31.0981 31.1811 31.3274 31.6091 31.7871 31.7992 31.9765 32.1472 32.2075 32.3183 32.5003 32.6529 32.7037 32.9414 32.9994 33.1676 33.3147 33.3663 33.4829 33.8299 33.9427 34.0459 34.2568 34.3095 34.4684 34.5948 34.6773 34.9788 35.1701 35.4001 35.5342 35.7119 35.7850 35.9095 36.1146 36.2638 36.3938 36.5571 36.7206 36.7685 36.9528 36.9851 37.1053 37.2288 37.3386 37.4972 37.7549 37.7870 38.1377 38.3713 38.4631 38.5606 38.7431 38.7681 38.9446 39.1008 39.2838 39.4731 39.5860 39.9215 40.0150 40.1462 40.3502 40.6932 40.7791 40.9090 41.0760 41.1278 41.3008 41.3827 41.5180 41.5472 41.7970 41.8949 42.0305 42.1049 42.2333 42.3333 42.4133 42.4712 42.6386 42.8166 43.0556 43.0720 43.1045 43.2964 43.4309 43.4424 43.7161 43.7289 43.8660 43.9024 44.0583 44.2325 44.2936 44.5081 44.5912 44.6258 44.7329 44.9350 45.0740 45.3042 45.3910 45.6430 45.7565 45.7893 45.8865 46.0023 46.2288 46.3138 46.3934 46.7120 46.8098 46.9787 47.3274 47.3990 47.5144 47.6545 47.9955 48.1859 48.3582 48.4991 48.9697 49.0269 49.3091 49.3825 49.4733 49.6732 49.9404 50.0387 50.5275 50.8219 50.9968 51.0992 51.5793 51.7014 52.0793 52.3042 52.4683 52.6474 53.1807 53.4466 53.5202 53.8703 53.9741 54.3622 54.7030 54.9178 55.9894 56.2495 56.4406 56.5311 57.0024 57.1036 57.2779 57.5542 57.6513 58.0362 58.2727 58.5634 58.8277 59.2770 59.4464 59.4798 59.8854 60.3019 60.3941 60.7981 60.8912 60.9924 61.4671 61.7632 61.8958 61.9669 62.4266 62.4993 62.7602 62.9686 63.3024 64.2612 64.4017 64.5577 64.6637 64.8121 65.0180 65.3954 65.9981 66.1410 66.7590 67.0089 67.3701 67.5813 67.8313 68.0635 68.8060 68.9438 69.3210 69.5733 69.8530 70.1747 70.3431 70.6190 70.7591 71.1171 71.2668 71.6180 71.7799 72.0743 72.1888 72.4644 72.5263 72.7317 72.7798 73.0666 73.2653 73.3943 73.5401 73.7598 73.9250 74.0296 74.1026 74.3503 74.6119 74.8856 75.0023 75.2747 75.6448 76.0001 76.1867 76.3399 76.5936 76.7305 76.9420 77.0858 77.2892 77.5155 77.6137 77.7687 77.8825 77.9846 78.2063 78.2605 78.3230 78.4000 78.5515 78.7643 79.0078 79.1362 79.2311 79.2407 79.4550 79.6612 79.7527 79.9355 80.0761 80.2476 80.4640 80.5862 80.6158 80.7727 80.7961 81.0098 81.1691 81.3777 81.5064 81.6362 81.8685 81.9554 82.0922 82.2435 82.4687 82.7068 82.7647 82.8063 82.8982 83.0342 83.0963 83.1089 83.4546 83.5500 83.6434 83.8307 83.9334 84.1925 84.3639 84.4944 84.6291 84.7360 84.8996 85.0925 85.2475 85.2929 85.4869 85.6056 85.6625 85.8393 85.8908 85.9846 86.3844 86.4948 86.7148 86.7409 86.7774 86.9161 87.1232 87.3109 87.3700 87.6641 87.8104 87.8487 88.1718 88.2955 88.5085 88.7003 88.7867 88.9083 89.1521 89.3002 89.3631 89.5888 89.7117 89.7319 90.0326 90.1633 90.1859 90.2854 90.6960 90.8326 90.9005 91.1396 91.2975 91.3415 91.5103 91.7178 91.8281 92.0967 92.1449 92.2676 92.5534 92.7231 92.8644 93.0686 93.1771 93.2220 93.3401 93.4806 93.6112 93.7933 93.9587 94.1172 94.3006 94.4053 94.4994 94.6335 94.7288 95.0114 95.0956 95.2501 95.3466 95.4579 95.6919 95.8370 95.8909 96.0380 96.2005 96.3824 96.5309 96.7545 96.7962 96.9632 97.0177 97.2730 97.4804 97.8009 97.9019 97.9862 98.0137 98.1392 98.2544 98.3555 98.5470 98.8245 99.0312 99.1033 99.1803 99.3087 99.4396 99.5733 99.7202 99.8266 99.9148 100.2058 100.2432 100.5514 100.6091 100.7659 100.9889 101.1602 101.2729 101.5162 101.6557 101.8031 101.9513 102.0899 102.1435 102.4376 102.5218 102.8090 102.9940 103.2798 103.4983 103.6062 103.6418 103.8195 104.0520 104.1755 104.4482 104.5546 104.6211 104.9090 105.1192 105.3426 105.4825 105.7142 105.8332 106.1010 106.3269 106.3666 106.6587 106.7785 106.8913 107.1710 107.2309 107.5176 107.6490 107.8695 107.9724 108.1206 108.2711 108.3414 108.5587 108.7582 108.9186 109.1892 109.2858 109.4042 109.6005 109.8074 109.9484 110.1091 110.1940 110.2721 110.3828 110.6901 110.7286 110.7666 111.0216 111.1628 111.2069 111.3922 111.5521 111.6968 111.9332 112.0085 112.2311 112.3352 112.5329 112.5938 112.6801 112.9800 112.9961 113.0706 113.1409 113.5483 113.6007 113.7186 113.8153 113.9475 114.1304 114.2825 114.4496 114.6615 114.8636 114.9812 115.2328 115.3634 115.4700 115.5659 115.5834 115.7537 115.9686 116.0441 116.2004 116.3113 116.3620 116.5249 116.7092 116.8441 117.0493 117.1674 117.3202 117.4670 117.5837 117.7494 117.8928 117.9936 118.4051 118.4673 118.6809 118.9509 119.0228 119.1930 119.3187 119.4340 119.7879 120.0458 120.2218 120.3347 120.5023 120.5917 121.1692 121.3270 121.5316 121.5611 121.6680 121.7807 122.0244 122.3827 122.5442 122.6804 122.9440 123.2058 123.4686 123.6508 123.8887 124.0729 124.1028 124.4455 124.5664 124.6595 124.9520 125.1810 125.2760 125.7434 125.9439 126.1851 126.5470 126.6359 126.8609 127.2515 127.8088 127.9368 128.0911 128.1763 128.3583 128.6623 128.9458 129.1527 129.4533 129.6958 129.8118 130.0901 130.2778 130.3889 130.7382 130.8711 131.1613 131.1833 131.3929 131.5568 131.6887 131.8469 132.2930 132.5114 132.5535 132.6897 133.2944 133.3175 133.3959 133.9314 134.2100 134.2694 134.3337 134.6009 134.9700 135.2053 135.6752 135.8626 136.5609 136.8715 137.0412 137.3983 137.7113 138.0487 138.1813 138.3471 138.8696 139.0833 139.2277 139.5746 139.7729 140.1140 140.2824 140.6346 140.6494 141.2489 141.4164 141.5523 141.7615 141.7745 142.0372 142.3197 142.7710 142.8281 143.0176 143.1437 143.3268 143.6191 143.8427 143.9338 144.1844 144.6063 144.7376 144.8397 145.0083 145.1443 145.4931 145.6838 145.8332 146.0687 146.4034 146.4780 146.6714 146.9883 147.1487 147.2412 147.5832 147.6408 148.0246 148.1753 148.6119 148.8400 148.9681 149.0339 149.1640 149.5085 149.6939 149.9855 150.1831 150.3251 150.3444 150.5914 150.6700 150.7970 151.0640 151.1874 151.2921 151.5877 151.6850 151.7844 152.2052 152.3208 152.7429 152.8780 153.2025 153.4062 153.6225 153.7875 154.6009 154.9103 155.2302 155.4174 156.4631 156.5564 157.1405 157.1991 157.2950 157.4474 157.7216 157.9063 158.1583 158.3727 158.3965 158.8060 159.1043 159.3501 159.5496 159.6492 159.7746 160.0539 160.0674 161.0720 161.4987 162.0278 162.7654 163.7253 166.4169 168.2308 168.9588 171.3319 171.9246 173.0680 174.8528 176.0197 176.7831 178.0740 178.5622 178.8237 182.0042 182.7108 185.7080 187.0768 187.1448 188.6277 189.1187 193.0053 193.9493 195.2373 196.0321 196.2315 199.2412 205.5079 208.1621 613.6775 622.6323 626.5150 626.8892 630.5174 633.6371 638.7359 639.6036 640.7372 641.1936 642.6309 643.1132 644.4971 645.6081 646.0214 647.3396 649.3351 649.7061 651.0228 1198.9053 1200.3978 1214.0729 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 -0.296808 -0.473568 -0.445947 0.096835 0.042804 -0.085617 -0.272494 -0.275724 -0.290667 0.387176 -0.019698 0.266866 -0.218653 -0.283397 -0.154411 -0.055176 -0.087769 0.310024 -0.266400 -0.068064 -0.186234 -0.272989 0.090950 0.087801 0.091387 0.096707 0.097579 0.097042 0.098261 0.088692 0.115006 0.106578 0.093751 0.084185 0.097454 0.108527 0.099418 0.094822 0.103309 0.103351 0.102818 0.112044 0.118662 0.090851 0.102937 0.130680 0.129875 0.107226 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 8.2968 8.4736 8.4459 5.9032 5.9572 6.0856 6.2725 6.2757 6.2907 5.6128 6.0197 5.7331 6.2187 6.2834 6.1544 6.0552 6.0878 5.6900 6.2664 6.0681 6.1862 6.2730 0.9091 0.9122 0.9086 0.9033 0.9024 0.9030 0.9017 0.9113 0.8850 0.8934 0.9062 0.9158 0.9025 0.8915 0.9006 0.9052 0.8967 0.8966 0.8972 0.8880 0.8813 0.9091 0.8971 0.8693 0.8701 0.8928 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 -0.2968 -0.4736 -0.4459 0.0968 0.0428 -0.0856 -0.2725 -0.2757 -0.2907 0.3872 -0.0197 0.2669 -0.2187 -0.2834 -0.1544 -0.0552 -0.0878 0.3100 -0.2664 -0.0681 -0.1862 -0.2730 0.0909 0.0878 0.0914 0.0967 0.0976 0.0970 0.0983 0.0887 0.1150 0.1066 0.0938 0.0842 0.0975 0.1085 0.0994 0.0948 0.1033 0.1034 0.1028 0.1120 0.1187 0.0909 0.1029 0.1307 0.1299 0.1072 2.1260 2.0356 2.0632 3.7085 3.7786 3.8601 3.9043 3.9154 3.9015 4.1680 3.7193 3.7326 3.9229 3.9385 3.8991 3.7264 3.4556 4.0521 3.9527 3.8251 3.8459 3.9003 1.0291 1.0338 1.0194 1.0001 0.9995 1.0018 1.0011 1.0068 1.0116 1.0189 0.9944 1.0102 0.9931 0.9932 1.0015 1.0019 1.0240 1.0240 1.0024 1.0000 0.9995 1.0217 0.9996 1.0024 1.0049 1.0210 2.1260 2.0356 2.0632 3.7085 3.7786 3.8601 3.9043 3.9154 3.9015 4.1680 3.7193 3.7326 3.9229 3.9385 3.8991 3.7264 3.4556 4.0521 3.9527 3.8251 3.8459 3.9003 1.0291 1.0338 1.0194 1.0001 0.9995 1.0018 1.0011 1.0068 1.0116 1.0189 0.9944 1.0102 0.9931 0.9932 1.0015 1.0019 1.0240 1.0240 1.0024 1.0000 0.9995 1.0217 0.9996 1.0024 1.0049 1.0210 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1666 0.8371 1.8681 2.0292 0.8937 0.8681 0.9488 0.9488 0.9120 1.0063 1.0010 1.0338 1.0202 0.9856 0.9888 0.9944 0.9898 0.9940 0.9908 1.8627 0.9743 0.9542 0.9429 0.9313 0.9553 0.9659 0.9810 1.0012 0.9821 0.9817 0.9985 0.9964 1.0060 0.9675 0.9717 1.6654 0.9744 0.9978 0.8997 0.9975 0.9705 0.9789 0.9581 0.9941 0.9950 1.8846 0.9878 0.9959 1.0018 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 32 12 33 12 34 13 35 13 36 13 37 14 17 14 38 14 39 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 43 19 44 20 21 20 45 21 46 21 47 -0.022180014 -965.451994367773 -20.66618 19.84327 -0.82291 -9.83173 7.47984 -2.35189 -5.48444 5.44389 -0.04055 2.49203 6.33424