Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O O N N 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 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3639,1.3367,.3343;-.6704,.7966,2.2492;3.6249,2.5816,-.8867;1.9995,-1.2339,.9968;2.6193,.8715,.2782;3.7347,-.8751,-.4805;-2.3202,-.9627,.2022;-3.1488,.1833,.7035;-1.7662,.4538,.1489;-2.6393,-1.5946,-1.131;-1.7857,-1.9561,1.2047;-4.3316,.6805,-.0279;-.6714,.8637,1.0456;-5.5392,.9377,.4863;-6.6567,1.4222,-.3893;-5.9123,.7707,1.9277;1.6006,1.5824,.9842;3.51,1.4141,-.6112;2.7161,-.5233,.3286;4.3111,.2589,-1.1549;4.0813,-2.2369,-.7969;3.6917,-2.6038,-2.1567;3.3867,-2.8867,-3.283;-3.2071,.2383,1.7853;-1.7158,.8816,-.8467;-3.4541,-2.3147,-1.029;-2.9313,-.8691,-1.8892;-1.7697,-2.1332,-1.5128;-.8249,-2.3628,.882;-1.6568,-1.538,2.2007;-2.4816,-2.7929,1.2929;-4.198,.8424,-1.0938;-6.3519,1.5271,-1.4307;-7.5068,.7352,-.3561;-7.0323,2.3913,-.0495;-6.3143,1.7034,2.3319;-6.7052,.0251,2.033;-5.0869,.4627,2.5665;1.8225,2.6468,.9392;1.5784,1.2672,2.0252;4.1973,.2019,-2.2414;5.3727,.384,-.9265;3.5982,-2.8979,-.0765;5.1583,-2.3758,-.6762;3.1122,-3.1416,-4.2828; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1925.6625902464 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 1.556e-05 Time for diagonalization 0.581 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.535 sec Total time needed 1.122 sec 8 8 8 8 7 7 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 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3639,1.3367,.3343;-.6704,.7966,2.2492;3.6249,2.5816,-.8867;1.9995,-1.2339,.9968;2.6193,.8715,.2782;3.7347,-.8751,-.4805;-2.3202,-.9627,.2022;-3.1488,.1833,.7035;-1.7662,.4538,.1489;-2.6393,-1.5946,-1.131;-1.7857,-1.9561,1.2047;-4.3316,.6805,-.0279;-.6714,.8637,1.0456;-5.5392,.9377,.4862;-6.6567,1.4222,-.3893;-5.9123,.7707,1.9277;1.6006,1.5824,.9842;3.51,1.4141,-.6112;2.7161,-.5233,.3286;4.3111,.2589,-1.1549;4.0813,-2.2369,-.7969;3.6917,-2.6038,-2.1567;3.3867,-2.8867,-3.283;-3.2071,.2383,1.7853;-1.7158,.8816,-.8467;-3.454,-2.3147,-1.029;-2.9313,-.8691,-1.8892;-1.7697,-2.1332,-1.5128;-.8249,-2.3628,.882;-1.6568,-1.538,2.2007;-2.4816,-2.7929,1.2929;-4.198,.8424,-1.0938;-6.3519,1.5271,-1.4307;-7.5068,.7352,-.3561;-7.0323,2.3913,-.0495;-6.3143,1.7034,2.3319;-6.7052,.0251,2.033;-5.0869,.4627,2.5665;1.8225,2.6468,.9392;1.5784,1.2672,2.0252;4.1973,.2019,-2.2414;5.3727,.384,-.9265;3.5982,-2.8979,-.0765;5.1583,-2.3758,-.6762;3.1122,-3.1416,-4.2828; 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" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.3639,1.3367,.3343;-.6704,.7966,2.2492;3.6249,2.5816,-.8867;1.9995,-1.2339,.9968;2.6193,.8715,.2782;3.7347,-.8751,-.4805;-2.3202,-.9627,.2022;-3.1488,.1833,.7035;-1.7662,.4538,.1489;-2.6393,-1.5946,-1.131;-1.7857,-1.9561,1.2047;-4.3316,.6805,-.0279;-.6714,.8637,1.0456;-5.5392,.9377,.4863;-6.6567,1.4222,-.3893;-5.9123,.7707,1.9277;1.6006,1.5824,.9842;3.51,1.4141,-.6112;2.7161,-.5233,.3286;4.3111,.2589,-1.1549;4.0813,-2.2369,-.7969;3.6917,-2.6038,-2.1567;3.3867,-2.8867,-3.283;-3.2071,.2383,1.7853;-1.7158,.8816,-.8467;-3.4541,-2.3147,-1.029;-2.9313,-.8691,-1.8892;-1.7697,-2.1332,-1.5128;-.8249,-2.3628,.882;-1.6568,-1.538,2.2007;-2.4816,-2.7929,1.2929;-4.198,.8424,-1.0938;-6.3519,1.5271,-1.4307;-7.5068,.7352,-.3561;-7.0323,2.3913,-.0495;-6.3143,1.7034,2.3319;-6.7052,.0251,2.033;-5.0869,.4627,2.5665;1.8225,2.6468,.9392;1.5784,1.2672,2.0252;4.1973,.2019,-2.2414;5.3727,.384,-.9265;3.5982,-2.8979,-.0765;5.1583,-2.3758,-.6762;3.1122,-3.1416,-4.2828; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 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 2704 GEPOL Volume 2225.1474 GEPOL Surface-area 1336.8122 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1071.54785967 1925.66259025 -2997.21044991 -5284.00350563 2286.79305572 -0.04082968 -2138.40546047 1066.85760080 2.00439633 85.000056203695 85.000056203695 170.000112407391 -102.622785154792 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.8484 -523.3552 -523.1258 -523.0651 -394.1725 -393.8601 -283.7649 -283.4627 -283.3711 -282.3896 -281.5162 -281.1517 -280.3179 -280.0938 -279.9859 -279.8885 -279.7891 -279.7376 -279.3054 -279.1791 -279.1605 -279.1455 -279.1118 -33.8656 -33.0885 -32.2615 -31.2953 -30.3807 -28.9438 -27.3548 -25.2649 -25.1353 -23.9491 -23.4790 -23.0916 -22.5864 -22.0082 -21.7874 -21.7024 -20.6828 -20.4011 -19.0298 -18.6394 -18.0464 -17.7506 -17.5020 -17.3680 -16.9450 -16.5212 -16.3558 -16.2028 -15.8833 -15.6293 -15.4878 -15.3934 -15.3098 -14.8899 -14.6480 -14.5263 -14.4797 -14.4316 -14.2817 -14.1806 -13.6932 -13.5261 -13.3755 -13.1701 -12.8639 -12.8524 -12.7318 -12.5146 -12.3445 -12.0356 -11.6200 -11.3939 -11.1265 -11.0472 -10.8831 -10.7190 -10.4763 -10.3910 -10.3036 -9.9980 -9.7194 -8.4352 1.6155 2.0845 2.6282 2.8150 2.9525 3.1775 3.4122 3.5179 3.8541 3.9897 4.1689 4.4588 4.5415 4.6304 4.7398 4.8146 4.9149 4.9624 5.1098 5.2890 5.3722 5.3999 5.5587 5.6619 5.7455 5.8618 5.9863 6.0333 6.2137 6.2784 6.4214 6.5559 6.6322 6.7494 6.8165 6.9273 7.0182 7.0687 7.2548 7.3208 7.5695 7.6223 7.6828 7.8869 8.0180 8.0834 8.1387 8.2653 8.4229 8.5574 8.7029 8.8197 8.9885 9.1358 9.2556 9.3557 9.5488 9.7761 9.9044 9.9794 10.2052 10.2738 10.3296 10.5540 10.7698 10.8531 10.9762 11.1425 11.1857 11.2957 11.3662 11.5244 11.6519 11.8177 11.9792 12.0499 12.1223 12.3726 12.4074 12.5209 12.6619 12.7725 12.8272 13.0162 13.1157 13.2430 13.3846 13.4358 13.4718 13.5873 13.6677 13.7489 13.9041 13.9240 13.9874 14.0429 14.3077 14.4070 14.5985 14.6448 14.8082 14.8205 14.9803 15.1199 15.1869 15.2276 15.2764 15.3904 15.4242 15.4818 15.6381 15.7122 15.8956 16.0135 16.0239 16.1317 16.2100 16.3432 16.4575 16.5459 16.7155 16.8273 16.8754 17.0055 17.0583 17.2628 17.3921 17.4557 17.6387 17.6578 17.8523 18.0469 18.1231 18.3706 18.4216 18.4578 18.6022 18.9279 19.1114 19.1910 19.3645 19.4273 19.6060 19.7857 19.9520 20.0784 20.1189 20.2364 20.4696 20.5946 20.6165 21.0026 21.0752 21.1828 21.5311 21.6383 21.9148 22.0143 22.1567 22.4002 22.7322 22.7870 23.0819 23.2748 23.4911 23.7730 23.9912 24.0777 24.2543 24.3908 24.4682 24.6126 24.8206 24.9760 25.2532 25.3810 25.6388 25.7828 26.0559 26.1730 26.2248 26.5427 26.5736 26.9468 27.0355 27.1863 27.3125 27.5408 27.6608 27.8186 27.9656 28.0821 28.1876 28.2873 28.4427 28.5348 28.6622 28.9119 29.0670 29.2089 29.2463 29.3224 29.5343 29.7061 29.8648 29.9821 30.0317 30.2360 30.2794 30.4772 30.6381 30.7617 30.8050 31.0199 31.3341 31.4531 31.4790 31.6221 31.7275 31.8341 31.9242 32.2272 32.3685 32.5331 32.7319 32.7411 32.8971 33.0000 33.0988 33.4119 33.4946 33.5588 33.7612 33.8990 34.1907 34.2397 34.4282 34.7196 34.7866 34.9532 35.1627 35.3254 35.4956 35.6034 35.7992 35.9209 35.9888 36.0720 36.2894 36.7001 36.7068 36.8724 37.0238 37.2811 37.3764 37.5702 37.7686 37.9005 38.0962 38.2456 38.5342 38.7369 38.9240 39.0851 39.2411 39.2795 39.3987 39.5057 39.6312 40.0193 40.1825 40.2940 40.4645 40.7158 40.9690 41.1422 41.3200 41.3980 41.5432 41.6504 41.8228 42.0063 42.1055 42.1806 42.3299 42.3909 42.5332 42.6519 42.8514 42.9221 43.1130 43.1643 43.2798 43.3260 43.4835 43.6256 43.8516 43.8872 44.0395 44.2090 44.3069 44.5792 44.6265 44.7534 44.9867 45.0313 45.2228 45.3998 45.4301 45.5594 45.7144 45.9341 46.0624 46.2196 46.3277 46.6915 46.7810 46.8918 46.9858 47.0043 47.2275 47.3273 47.5702 47.7541 47.9744 48.1598 48.3361 48.5861 48.7802 48.9909 49.3355 49.4832 49.8032 49.9227 50.2174 50.4247 50.6560 51.0223 51.2179 51.4425 51.6277 51.8449 52.2204 52.4140 52.5945 52.9072 53.0070 53.3649 53.6619 53.9838 54.3685 54.4943 54.9923 55.2138 55.5332 56.1487 56.4812 56.5613 56.8828 57.1199 57.4535 57.5013 57.8493 58.3446 58.7003 58.9085 59.1922 59.3058 59.4158 59.7561 59.8704 60.1154 60.3500 60.6166 60.9562 61.2124 61.4768 61.7459 62.0507 62.1816 62.2522 62.6940 62.8468 63.0992 63.5296 63.7235 64.1459 64.2586 64.5896 64.6928 65.5063 65.7609 65.9117 66.0471 66.4548 66.9221 67.0662 67.4426 67.6968 68.0896 68.3912 68.9017 69.4151 69.8432 69.9045 70.1892 70.3519 70.5951 70.7577 70.9376 71.1978 71.4543 71.5933 71.7197 71.8637 72.3870 72.5325 72.6390 72.7432 72.8779 73.0676 73.1976 73.3230 73.6459 73.6934 74.1330 74.4550 74.6603 74.7383 74.7994 74.8535 75.1045 75.4358 75.6123 75.8157 76.2037 76.7231 76.7543 76.8217 77.1798 77.3687 77.4087 77.5547 77.6961 77.8491 78.0223 78.4377 78.5380 78.6850 78.9057 79.1349 79.1651 79.2525 79.4364 79.5206 79.7328 79.8558 80.0548 80.1713 80.3125 80.4121 80.5184 80.6156 80.9943 81.0998 81.1825 81.2452 81.3307 81.6057 81.7118 81.8145 81.9678 82.0996 82.2518 82.3008 82.5415 82.5826 82.6395 82.8927 82.9468 83.1166 83.1589 83.3168 83.3819 83.5602 83.7870 83.8757 84.0568 84.2724 84.3838 84.4374 84.5724 84.6628 84.9378 84.9803 85.1197 85.1663 85.3300 85.4768 85.7038 85.8872 85.9542 86.0429 86.2190 86.3157 86.3255 86.5838 86.8049 86.8998 86.9446 87.0955 87.3155 87.3941 87.5657 87.6827 87.8775 88.1122 88.3004 88.5961 88.6609 88.8558 88.9565 89.0960 89.2361 89.4455 89.5377 89.7199 89.7778 89.9527 90.2672 90.4914 90.6859 90.9044 90.9843 91.1974 91.4705 91.5233 91.8011 91.8607 92.1014 92.3040 92.4591 92.6416 92.7077 92.8930 92.9486 93.1024 93.4061 93.4414 93.4658 93.5335 93.6218 93.7863 93.8976 93.9769 94.1669 94.3946 94.6240 94.7780 94.8512 95.0306 95.1462 95.4088 95.5566 95.8331 95.9453 96.1656 96.3967 96.4657 96.5680 96.9032 97.1085 97.1665 97.3106 97.4467 97.6535 97.8867 97.9113 98.0433 98.2928 98.4622 98.5285 98.8323 98.9437 99.1385 99.3549 99.5018 99.5889 99.7511 99.9854 100.2477 100.3457 100.4843 100.5130 100.8787 101.0505 101.1829 101.3738 101.5301 101.9249 102.0134 102.1955 102.2640 102.4141 102.6194 102.7091 102.9462 103.1695 103.3599 103.4958 103.6861 103.9038 104.2521 104.3873 104.6073 104.7950 104.8281 105.0137 105.2916 105.4968 105.5586 105.8377 105.9434 106.2370 106.3034 106.3987 106.8740 107.3988 107.4772 107.8142 108.0305 108.0499 108.1788 108.3690 108.5193 108.8269 109.1474 109.2259 109.3441 109.4281 109.6659 109.8337 109.9095 110.0745 110.3468 110.5556 110.7194 110.8058 110.9636 110.9862 111.1564 111.4691 111.5888 111.8809 112.0159 112.1128 112.2812 112.5690 112.7179 112.8034 113.0043 113.0658 113.1721 113.4201 113.5453 113.8230 114.0561 114.2277 114.4066 114.6912 114.8375 114.8676 115.0792 115.2267 115.4702 115.5851 115.8003 115.9184 116.1744 116.3389 116.4365 116.6484 116.7308 116.9432 117.0557 117.2520 117.2888 117.4411 117.5573 117.6627 117.9008 118.0560 118.1480 118.4041 118.6759 118.8144 119.0663 119.2139 119.3367 119.5492 119.7628 119.9097 120.3636 120.5050 120.7354 121.1049 121.2553 121.3093 121.7069 121.8826 122.2265 122.6216 122.6462 123.0567 123.3692 123.4631 123.7277 124.0386 124.4288 124.8540 124.9935 125.2553 125.3795 125.9492 126.1790 126.3539 126.5202 126.9110 127.2600 127.6058 127.8418 127.9785 128.4607 128.8047 128.8989 129.0617 129.2506 129.3966 129.6711 129.7892 129.9317 130.1075 130.3503 130.6959 130.7808 130.8637 131.0119 131.0259 131.5590 132.0172 132.3200 132.4490 132.7156 133.2620 133.3819 133.7578 134.0036 134.1415 134.4033 134.7320 134.8563 135.0111 135.4017 135.6555 135.7386 136.3655 137.2927 137.9417 138.1931 138.4175 138.6864 138.9036 138.9125 139.4531 139.9792 140.1179 140.1548 140.2858 140.5966 140.8886 141.2780 141.3695 141.5342 141.7075 141.8191 141.9249 142.1497 142.4005 142.7971 142.9701 143.2769 143.3636 143.5815 143.8305 143.9937 144.4246 144.5096 144.6570 144.8463 145.0663 145.2535 145.3520 145.4257 145.7145 145.8307 145.9969 146.1357 146.3081 146.4140 146.6283 146.8361 146.9739 147.1784 147.3724 147.7957 147.9412 148.1232 148.3725 148.7108 148.9420 149.0699 149.2703 149.5685 149.6430 149.7569 150.0476 150.1357 150.2826 150.5620 150.7156 150.9236 151.0358 151.1931 151.3246 151.5812 151.8048 151.9904 152.1785 152.3657 152.7816 153.2609 153.3115 153.6616 153.8329 153.9581 154.0448 154.4457 154.8283 155.0907 155.3362 155.6480 156.7733 156.9153 157.2517 157.3555 157.8436 157.8920 158.0420 158.0985 158.5050 158.9464 159.1499 159.6677 159.8060 160.0139 160.3550 160.5736 160.7977 161.4229 162.1196 162.4375 162.8076 164.2802 164.5381 164.9356 165.5368 166.5959 167.7772 168.5334 168.9589 169.2068 171.7586 171.9715 172.1458 172.4991 173.9364 175.9025 176.1054 176.5406 177.2765 177.9114 179.2863 179.5906 180.9731 182.6071 183.2829 184.5196 186.6451 187.7747 188.0538 188.7572 188.8960 192.5704 192.8616 194.6984 195.6113 195.8116 196.1688 196.8431 198.2727 200.8213 204.3521 206.5778 621.2795 627.0333 630.4626 635.1863 635.5097 638.2614 640.5116 642.1459 643.2029 643.4598 644.9834 645.8339 647.6645 649.2646 650.0689 650.3791 651.6881 903.1806 905.9005 1198.3409 1199.3546 1200.5252 1210.4702 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 O O O O N N 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 -0.280701 -0.450337 -0.448285 -0.489530 -0.117227 -0.146430 0.107578 0.034939 -0.086700 -0.268737 -0.275585 -0.274267 0.376809 -0.051297 -0.216633 -0.249050 0.072330 0.298788 0.390241 -0.002610 -0.049706 -0.428861 0.063572 0.093736 0.090802 0.097641 0.087336 0.097642 0.091352 0.094524 0.098395 0.116396 0.087525 0.092455 0.092622 0.094055 0.096025 0.089351 0.127099 0.142508 0.123661 0.123673 0.130658 0.141040 0.283202 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 O O O O N N 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 8.2807 8.4503 8.4483 8.4895 7.1172 7.1464 5.8924 5.9651 6.0867 6.2687 6.2756 6.2743 5.6232 6.0513 6.2166 6.2490 5.9277 5.7012 5.6098 6.0026 6.0497 6.4289 5.9364 0.9063 0.9092 0.9024 0.9127 0.9024 0.9086 0.9055 0.9016 0.8836 0.9125 0.9075 0.9074 0.9059 0.9040 0.9106 0.8729 0.8575 0.8763 0.8763 0.8693 0.8590 0.7168 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 -0.2807 -0.4503 -0.4483 -0.4895 -0.1172 -0.1464 0.1076 0.0349 -0.0867 -0.2687 -0.2756 -0.2743 0.3768 -0.0513 -0.2166 -0.2490 0.0723 0.2988 0.3902 -0.0026 -0.0497 -0.4289 0.0636 0.0937 0.0908 0.0976 0.0873 0.0976 0.0914 0.0945 0.0984 0.1164 0.0875 0.0925 0.0926 0.0941 0.0960 0.0894 0.1271 0.1425 0.1237 0.1237 0.1307 0.1410 0.2832 2.1057 2.0594 2.0734 2.0288 3.1154 3.1940 3.6954 3.7868 3.8227 3.9089 3.8965 3.8718 4.1955 3.7689 3.9208 3.9407 3.8693 4.2027 4.2966 3.8947 3.8941 3.7488 3.5760 1.0313 1.0348 1.0021 1.0062 1.0023 1.0106 1.0172 1.0012 1.0111 1.0090 0.9961 0.9965 0.9971 0.9969 1.0107 1.0139 1.0170 1.0073 1.0058 1.0084 0.9849 0.9483 2.1057 2.0594 2.0734 2.0288 3.1154 3.1940 3.6954 3.7868 3.8227 3.9089 3.8965 3.8718 4.1955 3.7689 3.9208 3.9407 3.8693 4.2027 4.2966 3.8947 3.8941 3.7488 3.5760 1.0313 1.0348 1.0021 1.0062 1.0023 1.0106 1.0172 1.0012 1.0111 1.0090 0.9961 0.9965 0.9971 0.9969 1.0107 1.0139 1.0170 1.0073 1.0058 1.0084 0.9849 0.9483 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1536 0.8917 1.9287 1.9762 1.8873 0.9386 1.1347 1.0619 1.2714 0.9399 0.9086 0.8860 0.8565 0.9516 0.9423 0.9396 0.9911 1.0043 1.0250 1.0131 0.9945 0.9890 0.9900 0.9966 0.9856 0.9885 1.8526 0.9736 0.9634 0.9718 1.0000 0.9803 0.9818 0.9835 0.9828 1.0022 0.9778 0.9812 0.9898 0.9692 0.9615 1.0825 -0.1183 0.9863 0.9917 2.6953 0.9457 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 22 20 42 20 43 21 22 22 44 -0.020614785 -1071.568474451087 -34.00600 34.93036 0.92436 -6.50097 5.52751 -0.97347 -0.92111 -0.58196 -1.50308 2.01527 5.12241