Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S O O O O N N N N 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8368,3.0243,-.4239;-1.0533,-2.9734,-.422;1.7122,-.0324,-1.2466;2.7264,-1.2715,1.8894;.7083,.084,-3.2466;.9761,.0743,2.2929;-1.4523,1.9255,.2575;-1.2376,-.723,1.0217;-.3769,.7942,-1.3862;.7486,-1.8793,1.1189;-2.5738,1.0854,.1933;-2.4728,-.2713,.534;-3.8169,1.6022,-.1568;-3.596,-1.0862,.4789;-4.9378,.7884,-.2005;-4.8229,-.5606,.103;-.3445,1.8026,-.562;-.5377,-1.7811,.6163;.6869,.313,-2.0488;1.4564,-.927,1.8069;2.8698,-.6147,-1.8388;3.6357,-.3364,2.5036;3.7975,.4171,-2.4421;4.0502,.7596,1.5504;-3.8945,2.6519,-.4129;-3.5148,-2.1279,.753;-1.5951,2.8462,.6427;-.7236,-.0409,1.5778;-5.8955,1.2069,-.4817;-5.6915,-1.2051,.0685;1.2668,-2.6717,.7635;2.5902,-1.3677,-2.5785;3.3696,-1.1361,-1.0219;4.4919,-.9455,2.788;3.1959,.0684,3.4155;4.7141,-.0716,-2.7757;3.354,.9145,-3.3043;4.073,1.1799,-1.7127;4.7649,1.4098,2.0572;4.5451,.3534,.6676;3.2116,1.3781,1.2297; 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 1367 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 194 Dim 1004 ENuc 2565.4301826402 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 6.055e-06 Time for diagonalization 0.405 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.387 sec Total time needed 0.800 sec 16 16 8 8 8 8 7 7 7 7 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 1 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8368,3.0243,-.4239;-1.0533,-2.9734,-.422;1.7122,-.0324,-1.2466;2.7264,-1.2715,1.8894;.7083,.084,-3.2466;.9761,.0743,2.2929;-1.4523,1.9255,.2575;-1.2376,-.723,1.0217;-.3769,.7942,-1.3862;.7486,-1.8793,1.1189;-2.5738,1.0854,.1933;-2.4728,-.2713,.534;-3.8169,1.6022,-.1568;-3.596,-1.0862,.4789;-4.9378,.7884,-.2005;-4.8229,-.5606,.103;-.3445,1.8026,-.562;-.5377,-1.7811,.6163;.6869,.313,-2.0488;1.4564,-.927,1.8069;2.8698,-.6147,-1.8388;3.6357,-.3364,2.5036;3.7975,.4171,-2.4421;4.0502,.7596,1.5504;-3.8945,2.6519,-.4129;-3.5148,-2.1279,.753;-1.5951,2.8462,.6427;-.7236,-.0409,1.5778;-5.8955,1.2069,-.4817;-5.6915,-1.2051,.0685;1.2668,-2.6717,.7635;2.5902,-1.3677,-2.5785;3.3696,-1.1361,-1.0219;4.4919,-.9455,2.788;3.1959,.0684,3.4155;4.7141,-.0716,-2.7757;3.354,.9145,-3.3043;4.073,1.1799,-1.7127;4.7649,1.4098,2.0572;4.5451,.3534,.6676;3.2116,1.3781,1.2297; -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" 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.8368,3.0243,-.4239;-1.0533,-2.9734,-.422;1.7122,-.0324,-1.2466;2.7264,-1.2715,1.8894;.7083,.084,-3.2466;.9761,.0743,2.2929;-1.4523,1.9255,.2575;-1.2376,-.723,1.0217;-.3769,.7942,-1.3862;.7486,-1.8793,1.1189;-2.5738,1.0854,.1933;-2.4728,-.2713,.534;-3.8169,1.6022,-.1568;-3.596,-1.0862,.4789;-4.9378,.7884,-.2005;-4.8229,-.5606,.103;-.3445,1.8026,-.562;-.5377,-1.7811,.6163;.6869,.313,-2.0488;1.4564,-.927,1.8069;2.8698,-.6147,-1.8388;3.6357,-.3364,2.5036;3.7975,.4171,-2.4421;4.0502,.7596,1.5504;-3.8945,2.6519,-.4129;-3.5148,-2.1279,.753;-1.5951,2.8462,.6427;-.7236,-.0409,1.5778;-5.8955,1.2069,-.4817;-5.6915,-1.2051,.0685;1.2668,-2.6717,.7635;2.5902,-1.3677,-2.5785;3.3696,-1.1361,-1.0219;4.4919,-.9455,2.788;3.1959,.0684,3.4155;4.7141,-.0716,-2.7757;3.354,.9145,-3.3043;4.073,1.1799,-1.7127;4.7649,1.4098,2.0572;4.5451,.3534,.6676;3.2116,1.3781,1.2297; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2311 GEPOL Volume 2633.0354 GEPOL Surface-area 1393.4663 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1860.37336170 2565.43018264 -4425.80354434 -7682.27340690 3256.46986256 -0.11115664 -3715.02818491 1854.65482321 2.00308334 96.999887585742 96.999887585742 193.999775171484 -138.322773361562 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2418.7169 -2417.8251 -524.6886 -523.7595 -523.0650 -521.9973 -393.7007 -393.3697 -392.5767 -390.9998 -284.1878 -283.1079 -282.9302 -281.9023 -280.9661 -280.7527 -280.6461 -280.5023 -279.5351 -279.5009 -279.4852 -279.4534 -279.0134 -278.8283 -217.2996 -216.3935 -161.6212 -161.4906 -161.4011 -160.7167 -160.5668 -160.5167 -33.9579 -32.7630 -31.3754 -30.3220 -30.0823 -29.3046 -28.3897 -27.0329 -26.0515 -24.3944 -23.6312 -23.5095 -23.2778 -22.9352 -21.6303 -21.1215 -20.5419 -20.2586 -19.5146 -19.2714 -19.1091 -18.4398 -17.9732 -17.4891 -17.2540 -17.1073 -16.5411 -16.3507 -16.1836 -15.5656 -15.4825 -15.1632 -15.0388 -15.0146 -14.7391 -14.4279 -14.2973 -14.1316 -13.7079 -13.4916 -13.3118 -13.0209 -12.8599 -12.7311 -12.6618 -12.5177 -12.4409 -12.2755 -12.0860 -11.9127 -11.6689 -11.2512 -11.0902 -10.8493 -10.5850 -10.2438 -10.0259 -9.5727 -9.2362 -9.0354 -8.4909 -8.1968 -8.0521 -7.4049 -7.3937 1.0870 1.7108 2.2782 2.8751 3.5044 3.7895 3.9802 4.0457 4.1986 4.2974 4.4908 4.5860 4.8167 5.0058 5.2351 5.3093 5.3360 5.4568 5.5841 5.6411 5.7308 5.8040 5.9226 5.9698 6.0814 6.3674 6.4089 6.6455 6.7292 6.7505 6.9609 7.1669 7.4525 7.5439 7.7157 7.8381 7.9076 8.0204 8.1658 8.2790 8.2910 8.4916 8.5788 8.6166 8.8508 9.0226 9.1193 9.2260 9.3356 9.4407 9.6070 9.7067 9.9539 10.1192 10.2116 10.2870 10.3551 10.4676 10.7037 10.7686 10.8669 11.1127 11.1695 11.2820 11.4835 11.5702 11.7062 11.8341 11.9501 12.0924 12.1594 12.2546 12.3969 12.4878 12.5071 12.8283 12.8857 13.0080 13.0326 13.2467 13.3645 13.4331 13.4696 13.5348 13.6821 13.8114 13.8893 13.9461 14.0838 14.1625 14.2550 14.4023 14.4426 14.6271 14.6810 14.7906 14.8634 14.9161 14.9856 15.0768 15.1954 15.2606 15.4804 15.6749 15.8020 15.8105 15.9519 16.0076 16.1973 16.2750 16.3627 16.4709 16.6988 16.8677 16.9329 17.0317 17.2992 17.3468 17.5892 17.7669 17.9272 17.9785 18.1086 18.2315 18.4018 18.5272 18.7159 18.8555 18.9426 19.0136 19.0741 19.1851 19.4242 19.7221 19.8118 19.9461 20.1472 20.2994 20.3412 20.4560 20.5839 20.8274 21.0228 21.1014 21.1973 21.2927 21.3798 21.6309 21.8301 21.9612 22.1349 22.3759 22.4381 22.7081 22.9003 22.9647 23.1308 23.2840 23.3525 23.4837 23.5878 23.6962 23.8061 24.0067 24.1721 24.3359 24.5296 24.7000 24.9493 25.0575 25.3085 25.5573 25.6514 25.8898 26.0483 26.1375 26.4501 26.5902 26.7805 26.8759 26.9832 27.1039 27.1999 27.3714 27.4239 27.8428 27.9891 28.1880 28.4220 28.4517 28.7606 28.9248 29.0509 29.1908 29.2296 29.4011 29.4975 29.5392 29.7132 29.8038 29.9639 30.0670 30.3939 30.5792 30.6976 30.8108 31.2531 31.4266 31.5511 31.8338 32.0302 32.0525 32.2397 32.2573 32.3110 32.4383 32.6867 32.9188 33.0981 33.3042 33.4998 33.8054 34.0161 34.0823 34.2639 34.4350 34.6434 34.7291 34.9002 34.9321 35.1817 35.3435 35.5619 35.5809 35.8265 35.9778 36.1215 36.3088 36.6091 36.6716 36.8919 36.9748 37.2774 37.4462 37.6264 37.7846 37.9943 38.1376 38.4068 38.5252 38.5608 38.9014 39.0551 39.1295 39.2514 39.5510 39.6064 39.8538 39.9324 40.1219 40.5697 40.6568 40.9509 41.0626 41.2509 41.3431 41.6380 41.7204 41.8443 41.9469 42.2222 42.4244 42.5329 42.5749 42.7696 42.8118 43.0574 43.1950 43.2602 43.4526 43.4846 43.7227 43.9272 44.1409 44.3869 44.4047 44.6508 44.7172 44.9389 45.0806 45.1449 45.2950 45.4035 45.4812 45.6520 45.8362 45.9223 46.0553 46.2541 46.2867 46.3724 46.5328 46.5846 46.7959 46.9213 47.0865 47.2471 47.5113 47.5938 47.7311 47.8733 47.9256 48.1536 48.3109 48.4728 48.5935 48.8665 49.0344 49.1045 49.2047 49.6107 49.8128 49.9479 50.2409 50.5161 50.6865 50.8141 51.0881 51.1001 51.2073 51.4414 51.6240 51.9602 52.0422 52.4297 52.5429 52.6962 52.8407 53.2737 53.3859 53.4881 53.6996 53.9453 54.0463 54.2631 54.6945 54.8728 55.0211 55.3749 55.4081 55.6094 55.7280 56.0340 56.1226 56.3897 56.7102 56.8593 56.9888 57.2314 57.3761 57.5500 57.6826 57.9166 58.1423 58.2310 58.5137 58.6019 58.9076 59.2229 59.3487 59.8099 60.0143 60.2659 60.3239 60.8270 60.9722 61.3272 61.3943 61.6655 61.8472 62.0162 62.2060 62.5730 62.9448 63.1515 63.4108 63.7172 63.8365 64.3324 64.6095 64.7251 65.0858 65.1564 65.6469 65.9117 65.9811 66.1297 66.6615 66.8121 67.1752 67.3656 67.4526 67.7331 67.9463 68.2273 68.4455 68.7122 68.8952 69.3542 69.6608 70.0195 70.7666 70.8836 71.3383 71.5874 71.9090 72.2347 72.4474 72.7753 73.0087 73.4471 73.5129 73.6109 73.7664 73.9469 74.1121 74.6679 74.9469 75.0939 75.2286 75.5554 75.6348 75.7740 76.3816 76.6540 76.7775 77.0924 77.2669 77.3769 78.0364 78.3208 78.3997 78.6917 78.7286 78.9252 79.0647 79.2038 79.3876 79.6759 79.7736 79.8891 80.0881 80.3632 80.4682 80.6104 81.1239 81.3401 81.4100 81.5254 81.7536 81.9237 82.0528 82.2241 82.6709 82.8231 83.0661 83.1224 83.3091 83.5649 83.5904 83.7707 83.9202 84.2720 84.3164 84.5137 84.6979 84.8167 84.9206 85.0417 85.0730 85.4299 85.5618 85.7451 85.8195 86.0953 86.2067 86.4102 86.5649 86.6386 86.9420 86.9998 87.0699 87.2404 87.2604 87.5400 87.5614 87.7725 87.8657 88.0223 88.2914 88.3238 88.3422 88.4412 88.6393 88.8174 88.9377 89.0847 89.1360 89.3151 89.4709 89.5849 89.7345 89.8817 89.9764 90.2133 90.3633 90.5069 90.6197 90.9526 91.1479 91.2462 91.3258 91.4450 91.7008 91.7602 91.9602 92.1369 92.2115 92.5233 92.6522 92.7643 92.9897 93.1816 93.2943 93.5363 93.7381 93.9054 94.1126 94.2888 94.4505 94.5791 94.6724 94.8093 95.0820 95.1787 95.2822 95.4957 95.8200 96.0427 96.0915 96.4246 96.5331 96.6171 96.7989 97.0348 97.1619 97.2493 97.4884 97.7201 97.9311 98.2369 98.3442 98.4589 98.7475 98.8256 98.9362 99.0992 99.2010 99.3919 99.6981 99.9312 100.2406 100.2900 100.5650 100.5771 100.8563 101.1245 101.2633 101.3761 101.4924 101.7064 101.9246 101.9413 102.1495 102.3717 102.6442 102.8661 103.2210 103.4111 103.6085 103.8888 103.9845 104.2396 104.7408 105.0685 105.1547 105.4235 105.5807 105.8453 106.0019 106.1163 106.2138 106.7064 106.7969 106.9757 107.0596 107.2277 107.5045 107.7003 107.7810 108.0011 108.0353 108.1679 108.4626 108.6804 108.8693 109.1004 109.2839 109.6023 109.8433 110.0342 110.2139 110.5709 110.6548 110.7461 110.9067 111.2765 111.5177 111.7436 111.7808 111.9562 112.1211 112.3999 112.5024 112.8054 112.9229 113.0914 113.2915 113.4576 113.6472 113.8534 114.0134 114.2042 114.3340 114.5716 114.6427 114.9029 115.0724 115.3149 115.5057 115.7447 115.9257 116.4399 116.6473 116.8360 116.8600 117.1697 117.4000 117.7301 117.8351 118.2506 118.4730 118.5115 118.8294 118.9332 119.1395 119.2977 119.5219 119.6934 119.8548 120.0711 120.3456 120.5108 120.8011 121.0569 121.1587 121.2281 121.7602 122.0802 122.1961 122.6396 123.0073 123.2157 123.3515 123.7713 124.2479 124.5260 124.7822 124.8318 125.1663 125.5614 125.9857 126.7892 127.2985 127.3477 127.6197 127.6985 128.0558 128.0780 128.2795 128.7102 128.9812 129.2971 129.6129 129.7119 129.9628 130.2528 130.5503 130.5789 130.8577 131.0486 131.3710 131.8384 132.2658 132.5175 132.7501 133.2023 133.4589 133.9092 134.2944 134.5090 134.6406 134.8208 134.9975 135.2060 135.6760 135.7904 136.3618 136.6552 136.8313 136.9665 137.4905 137.6267 137.9383 138.1912 138.2227 138.7854 139.2953 139.3495 140.0165 140.2114 141.1232 141.3397 141.8784 141.8838 142.1683 142.7818 143.2131 143.3526 143.5434 144.1950 144.3475 144.5500 144.7260 144.8612 145.0073 145.1454 145.3823 145.6622 145.9352 146.0658 146.8627 147.0914 147.2676 147.4345 147.8377 148.0791 148.1111 148.2990 148.4992 148.7889 148.9477 149.0397 149.2811 149.4598 149.7181 149.9323 150.1389 150.2957 150.6578 150.8229 151.0130 151.1126 151.5086 151.6892 151.8798 152.4927 152.7945 153.0194 153.1528 153.2802 153.8237 154.1260 154.2463 154.5829 154.6532 154.9644 155.3349 155.6339 156.0716 156.4080 156.6185 156.7043 157.1356 157.2195 157.2973 157.9384 158.5952 158.6830 159.0334 159.0754 159.3868 160.2813 160.6774 160.8976 161.0952 162.0520 162.6686 163.2359 163.9432 164.3592 165.3147 166.0597 166.3224 168.0203 169.0487 169.6460 169.9499 170.6803 171.8470 172.5517 173.1568 173.7167 173.8475 174.5792 175.2598 176.6886 177.1756 177.5619 178.0899 178.6789 179.4042 179.8396 181.7165 182.2889 182.5351 184.0734 185.1096 186.2617 186.9183 187.3057 187.6453 188.1175 188.2709 188.6000 188.7376 188.9515 189.5152 189.7275 190.6808 191.2590 193.0154 193.5982 193.7674 194.1841 194.5831 195.2442 195.9686 197.0316 198.1613 198.2688 200.0267 200.2450 205.6252 206.7537 207.2976 207.7350 247.1416 247.8448 249.4872 249.7412 261.4211 261.6343 545.7654 554.6588 621.3209 627.4310 628.3532 632.8113 635.0748 635.5344 636.6351 637.4152 639.1805 645.9371 646.9527 647.2750 647.9248 656.5572 893.1363 898.9253 902.4367 906.3387 1198.7489 1199.7556 1208.2764 1210.4810 -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 S S O O O O N N N N 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 -0.603347 -0.441078 -0.279923 -0.304287 -0.519362 -0.467411 -0.187641 -0.140742 -0.387081 -0.140251 0.110960 0.169715 -0.202640 -0.180128 -0.140293 -0.152125 0.185461 0.201945 0.378043 0.510042 0.025003 0.048293 -0.259598 -0.248241 0.143492 0.133767 0.146744 0.194730 0.154985 0.154045 0.178726 0.095079 0.090129 0.110334 0.098221 0.095615 0.092774 0.076598 0.105847 0.082491 0.071109 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 S S O O O O N N N N 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 16.6033 16.4411 8.2799 8.3043 8.5194 8.4674 7.1876 7.1407 7.3871 7.1403 5.8890 5.8303 6.2026 6.1801 6.1403 6.1521 5.8145 5.7981 5.6220 5.4900 5.9750 5.9517 6.2596 6.2482 0.8565 0.8662 0.8533 0.8053 0.8450 0.8460 0.8213 0.9049 0.9099 0.8897 0.9018 0.9044 0.9072 0.9234 0.8942 0.9175 0.9289 16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 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 -0.6033 -0.4411 -0.2799 -0.3043 -0.5194 -0.4674 -0.1876 -0.1407 -0.3871 -0.1403 0.1110 0.1697 -0.2026 -0.1801 -0.1403 -0.1521 0.1855 0.2019 0.3780 0.5100 0.0250 0.0483 -0.2596 -0.2482 0.1435 0.1338 0.1467 0.1947 0.1550 0.1540 0.1787 0.0951 0.0901 0.1103 0.0982 0.0956 0.0928 0.0766 0.1058 0.0825 0.0711 1.7888 1.9535 2.0186 2.1201 1.9690 2.0336 3.0704 3.2711 2.8528 3.2276 3.8568 3.7191 4.0012 4.0089 3.9056 3.9347 4.3394 4.3185 4.5395 4.2798 3.8207 3.8370 3.9144 3.9061 1.0067 1.0385 1.0509 1.0525 0.9904 0.9923 1.0364 1.0219 1.0013 0.9952 1.0105 1.0096 1.0175 1.0082 1.0127 1.0017 1.0407 1.7888 1.9535 2.0186 2.1201 1.9690 2.0336 3.0704 3.2711 2.8528 3.2276 3.8568 3.7191 4.0012 4.0089 3.9056 3.9347 4.3394 4.3185 4.5395 4.2798 3.8207 3.8370 3.9144 3.9061 1.0067 1.0385 1.0509 1.0525 0.9904 0.9923 1.0364 1.0219 1.0013 0.9952 1.0105 1.0096 1.0175 1.0082 1.0127 1.0017 1.0407 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.5932 1.7341 1.1236 0.8713 1.2160 0.8522 1.9198 1.8195 0.9411 1.1166 0.9645 0.8942 1.3340 0.9060 1.5018 1.3374 1.1296 1.1412 0.9379 1.3594 1.4232 1.3780 1.4384 0.9741 1.4605 0.9675 1.4073 0.9809 0.9837 0.9482 0.9915 0.9922 0.9597 0.9810 0.9995 0.9889 0.9900 0.9895 0.9875 0.9895 0.9789 0 16 1 17 2 18 2 20 3 19 3 21 4 18 5 19 6 10 6 16 6 26 7 11 7 17 7 27 8 16 8 18 9 17 9 19 9 30 10 11 10 12 11 13 12 14 12 24 13 15 13 25 14 15 14 28 15 29 20 22 20 31 20 32 21 23 21 33 21 34 22 35 22 36 22 37 23 38 23 39 23 40 -0.026649594 -1860.400011294123 17.32024 -16.62810 0.69214 2.19955 -4.00817 -1.80862 2.02055 1.91005 3.93060 4.38175 11.13753