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 O O O O 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 1 1 1 1 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 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.7268,-2.1894,-.582;2.0751,.2031,.6728;-1.6803,1.9724,-.1737;-3.3311,1.3194,1.2217;-3.2785,.6607,-.9498;-3.9089,-1.5891,-.0666;-4.3107,-.3456,-.8474;-1.5333,-1.6309,-.2355;.9266,-.4694,.3449;-1.1862,-1.3483,1.0808;-.6224,-1.3623,-1.2526;.0424,-.7699,1.3674;.6019,-.7806,-.9692;3.2775,-.19,.1608;-2.8032,1.3176,.1261;3.5857,-1.5186,-.1083;4.2254,.807,-.0354;-1.0541,2.7487,.8542;4.8496,-1.8378,-.5851;5.4865,.4709,-.5036;5.8041,-.8505,-.7878;-1.6722,4.1208,.9903;-4.6999,-2.3335,-.1674;-3.814,-1.3684,.9984;-4.5799,-.6217,-1.8661;-5.2095,.07,-.3866;-1.8585,-1.5752,1.898;-.8846,-1.5871,-2.2791;.303,-.5409,2.3932;1.2836,-.5527,-1.7793;-2.7029,.6441,-1.7771;2.8578,-2.3036,.0542;3.9744,1.838,.182;-.0134,2.8288,.5417;-1.0709,2.2106,1.8032;5.087,-2.873,-.7946;6.2209,1.2518,-.6548;6.7866,-1.1086,-1.1604;-1.1121,4.694,1.7304;-1.634,4.6696,.0487;-2.7088,4.0748,1.3239; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1808.5069061652 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 6.250e-06 Time for diagonalization 0.339 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.133 sec Total time needed 0.484 sec 8 8 8 8 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 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.7268,-2.1894,-.582;2.0751,.2031,.6728;-1.6803,1.9724,-.1737;-3.3311,1.3194,1.2217;-3.2785,.6607,-.9498;-3.9089,-1.5891,-.0666;-4.3107,-.3456,-.8474;-1.5333,-1.6309,-.2355;.9266,-.4694,.3449;-1.1862,-1.3483,1.0808;-.6224,-1.3623,-1.2526;.0424,-.7699,1.3674;.6019,-.7806,-.9692;3.2775,-.19,.1608;-2.8032,1.3176,.1261;3.5857,-1.5186,-.1083;4.2254,.807,-.0354;-1.0541,2.7487,.8542;4.8496,-1.8378,-.5851;5.4865,.4709,-.5036;5.8041,-.8505,-.7878;-1.6722,4.1208,.9903;-4.6999,-2.3335,-.1674;-3.814,-1.3684,.9984;-4.5799,-.6217,-1.8661;-5.2095,.07,-.3866;-1.8585,-1.5752,1.898;-.8846,-1.5871,-2.2791;.303,-.5409,2.3932;1.2836,-.5527,-1.7793;-2.7029,.6441,-1.7771;2.8578,-2.3036,.0542;3.9744,1.838,.182;-.0134,2.8288,.5417;-1.0709,2.2106,1.8032;5.087,-2.873,-.7946;6.2209,1.2518,-.6548;6.7866,-1.1086,-1.1604;-1.1121,4.694,1.7304;-1.634,4.6696,.0487;-2.7088,4.0748,1.3239; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-2.7268,-2.1894,-.582;2.0751,.2031,.6728;-1.6803,1.9724,-.1737;-3.3311,1.3194,1.2217;-3.2785,.6607,-.9498;-3.9089,-1.5891,-.0666;-4.3107,-.3456,-.8474;-1.5333,-1.6309,-.2355;.9266,-.4694,.3449;-1.1862,-1.3483,1.0808;-.6224,-1.3623,-1.2526;.0424,-.7699,1.3674;.6019,-.7806,-.9692;3.2775,-.19,.1608;-2.8032,1.3176,.1261;3.5857,-1.5186,-.1083;4.2254,.807,-.0354;-1.0541,2.7487,.8542;4.8496,-1.8378,-.5851;5.4865,.4709,-.5036;5.8041,-.8505,-.7878;-1.6722,4.1208,.9903;-4.6999,-2.3335,-.1674;-3.814,-1.3684,.9984;-4.5799,-.6217,-1.8661;-5.2095,.07,-.3866;-1.8585,-1.5752,1.898;-.8846,-1.5871,-2.2791;.303,-.5409,2.3932;1.2836,-.5527,-1.7793;-2.7029,.6441,-1.7771;2.8578,-2.3036,.0542;3.9744,1.838,.182;-.0134,2.8288,.5417;-1.0709,2.2106,1.8032;5.087,-2.873,-.7946;6.2209,1.2518,-.6548;6.7866,-1.1086,-1.1604;-1.1121,4.694,1.7304;-1.634,4.6696,.0487;-2.7088,4.0748,1.3239; 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 2432 GEPOL Volume 2056.4336 GEPOL Surface-area 1187.5897 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -1015.02292620 1808.50690617 -2823.52983236 -4975.61940718 2152.08957481 -0.02960142 -2025.66937266 1010.64644646 2.00433038 80.000250621852 80.000250621852 160.000501243703 -97.186886388595 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5221 -524.4500 -524.0171 -522.6443 -393.0093 -283.6936 -281.5182 -281.3561 -281.2965 -280.9715 -280.9375 -280.5230 -279.8355 -279.8001 -279.7962 -279.7880 -279.7563 -279.7436 -279.7171 -279.6737 -279.5853 -279.1828 -33.5557 -32.8577 -32.1965 -30.8925 -28.5351 -26.8737 -26.4684 -24.4793 -24.0514 -23.7676 -23.6129 -23.4809 -22.6591 -21.3389 -20.4343 -20.0407 -19.7958 -19.6134 -18.8728 -18.5107 -17.8897 -17.8040 -17.1512 -16.6588 -16.4220 -16.3851 -16.1322 -15.7715 -15.4003 -15.2858 -14.9809 -14.8281 -14.7854 -14.4040 -14.2891 -14.2089 -14.0672 -13.8339 -13.5894 -13.4714 -13.1854 -12.9999 -12.7574 -12.6862 -12.6810 -12.4166 -11.9702 -11.8950 -11.7269 -11.4493 -10.9286 -10.8268 -10.4865 -9.8532 -9.5763 -9.3816 -8.9310 -8.0484 1.3337 1.6884 1.8344 2.2220 3.3030 3.3682 3.7407 3.9010 4.0051 4.1127 4.3458 4.4256 4.6728 4.8222 4.9545 5.1116 5.1525 5.3507 5.4198 5.5327 5.6285 5.7199 5.8979 5.9560 6.1350 6.2004 6.2961 6.4345 6.4697 6.7146 6.9204 6.9290 7.2848 7.4150 7.5528 7.6740 7.8567 7.9207 8.0369 8.1121 8.1849 8.2360 8.5095 8.5761 8.7294 8.8313 8.9623 9.0321 9.1385 9.3328 9.5504 9.6614 9.7737 9.9778 10.1191 10.1389 10.3494 10.4021 10.5976 10.6981 10.8118 10.9079 11.0597 11.2934 11.3856 11.4785 11.6013 11.6643 11.8890 12.0442 12.2186 12.3540 12.4707 12.6250 12.7310 12.7874 12.9399 13.0243 13.0713 13.2009 13.2376 13.4431 13.6400 13.6870 13.7128 13.8045 13.8300 13.9315 13.9774 14.0634 14.2038 14.2844 14.3250 14.5373 14.5858 14.7016 14.9513 14.9688 15.1741 15.2089 15.3290 15.4043 15.4791 15.7174 15.9183 15.9867 16.0259 16.1295 16.3094 16.3335 16.4858 16.6269 16.7205 16.8769 17.0864 17.2156 17.2809 17.3485 17.6208 17.8925 18.1353 18.5048 18.5429 18.5759 18.7514 18.9207 19.3161 19.3342 19.5981 19.6912 19.9142 20.0726 20.1891 20.3078 20.5243 20.7408 20.8259 21.0586 21.1704 21.3478 21.4035 21.5164 21.6205 21.7689 22.0732 22.1890 22.3107 22.5844 22.8342 22.8996 23.0397 23.3464 23.3643 23.5017 23.8108 23.9540 24.0368 24.2715 24.3696 24.6697 24.7633 24.8006 25.0637 25.2514 25.2735 25.4725 25.6005 25.9211 25.9979 26.1430 26.3396 26.5955 26.8843 26.9989 27.0504 27.3112 27.4276 27.5006 27.6933 27.9601 28.1518 28.2904 28.5751 28.7333 28.8767 29.0385 29.1053 29.2562 29.4842 29.5669 29.6759 29.8026 30.0698 30.1443 30.5341 30.6860 30.7082 30.8067 31.0438 31.3632 31.4025 31.6233 31.6957 31.9154 32.1381 32.2662 32.4609 32.5347 32.7306 32.8588 33.0269 33.1110 33.1542 33.6292 33.7634 33.9796 34.0925 34.2299 34.4521 34.5630 34.6689 34.7914 35.1243 35.1931 35.4412 35.5273 35.6729 35.9016 36.0678 36.1736 36.3779 36.5218 36.7140 36.8647 37.1894 37.2426 37.5138 37.6453 37.8429 38.0018 38.1613 38.2280 38.4978 38.5741 38.8694 38.9345 39.1370 39.1535 39.3614 39.4462 39.7330 39.7685 39.9219 40.1191 40.3003 40.4929 40.7143 40.7610 40.9115 41.0449 41.2412 41.5485 41.6847 41.7351 41.8901 41.9581 42.1901 42.3273 42.5964 42.7027 42.8714 43.0268 43.2186 43.3579 43.4078 43.6437 43.8128 43.9189 44.0406 44.2782 44.4427 44.5327 44.6833 44.8513 44.9191 45.1337 45.2438 45.4802 45.6788 45.8259 45.9583 46.1571 46.4014 46.5233 46.5662 46.7739 46.8881 47.1248 47.2330 47.6658 47.9168 48.0573 48.2703 48.6868 49.0168 49.1688 49.5212 49.7891 49.8220 50.3166 50.4504 50.8601 50.9894 51.4957 51.8166 51.8476 52.1258 52.2631 52.6273 52.7828 53.0123 53.3243 53.5119 53.8039 54.1237 54.3677 54.6628 55.0164 55.1455 55.4485 55.6218 55.7769 56.0464 56.4362 56.6548 56.7010 57.0641 57.1702 57.3100 57.8500 57.9163 58.1967 58.3663 58.5972 58.7438 59.0744 59.3245 59.5194 59.5749 59.9535 60.6048 60.9420 61.0190 61.5448 61.7629 62.2455 62.4838 62.5886 63.3574 63.6345 63.9405 64.2081 64.3154 64.5769 64.8553 65.0249 65.2221 65.4222 65.7611 66.2709 66.4262 66.7428 66.9295 67.0956 67.1896 67.6896 67.7456 67.9228 68.0993 68.5630 68.6573 69.1131 69.2583 69.5878 70.1128 70.8203 70.9805 71.5276 71.8867 72.2683 72.7327 72.7384 72.9488 72.9812 73.4167 73.6028 73.7029 74.1832 74.4274 74.7425 74.8580 74.8886 75.0182 75.0788 75.3237 75.6652 76.0937 76.4739 76.8053 76.9088 77.1438 77.3760 77.5389 77.7498 77.9672 78.1119 78.1959 78.4833 78.7528 78.7568 79.1512 79.3043 79.3399 79.4689 79.5857 79.6924 79.8837 79.9340 80.1613 80.2970 80.5719 80.7290 81.0687 81.1401 81.5027 81.6321 81.7359 81.8729 82.0824 82.2423 82.3512 82.4674 82.6425 82.8707 83.0500 83.2399 83.5935 83.8581 83.9142 84.0323 84.2438 84.4445 84.6017 84.7093 84.8406 85.1175 85.2725 85.3557 85.3719 85.5832 85.6580 85.8261 86.0073 86.0551 86.1625 86.4172 86.4660 86.6290 86.6837 86.8881 87.0624 87.1974 87.3596 87.4145 87.6416 87.9895 88.0705 88.1733 88.3157 88.4021 88.6352 88.7202 88.8794 89.0275 89.1525 89.2350 89.3393 89.4322 89.7284 89.8101 89.9420 90.2223 90.3811 90.4654 90.5511 90.6686 90.7853 91.1160 91.3302 91.5541 91.8346 91.8849 92.0148 92.1805 92.5657 92.6421 92.6873 92.8086 92.8545 92.9863 93.1012 93.3260 93.4126 93.5797 93.6177 93.7210 94.0130 94.1668 94.4124 94.5312 94.6995 94.9227 94.9566 95.0999 95.4718 95.6483 95.7677 95.9645 96.2822 96.2987 96.4852 96.8199 96.9928 97.0732 97.1409 97.2852 97.5756 97.6147 97.7802 97.9894 98.0809 98.2419 98.2976 98.5622 98.6651 98.9537 99.1809 99.2983 99.4436 99.6252 99.9094 99.9512 100.1524 100.5236 100.5760 100.8000 100.9298 101.0169 101.3900 101.4272 101.8243 102.0886 102.4024 102.4913 102.6893 102.9536 103.1133 103.3273 103.5831 103.8603 104.1678 104.7551 104.8119 104.9356 105.0451 105.4177 105.4840 105.5410 105.7264 105.8069 106.0049 106.1515 106.2349 106.5001 106.6008 106.6255 106.8371 106.9296 107.1185 107.2806 107.3839 107.4996 107.6157 107.6640 107.9231 108.1560 108.3106 108.4029 108.5185 109.0227 109.1773 109.2733 109.4392 109.5868 109.7421 110.0128 110.2897 110.4429 110.6495 110.8233 111.1977 111.3145 111.4297 111.8840 112.1561 112.6002 112.6190 112.7111 113.0888 113.1744 113.2835 113.5639 113.8037 113.9965 114.1508 114.3713 114.4952 114.7049 114.8269 115.0186 115.1454 115.6003 115.8450 116.0267 116.1816 116.3608 116.4981 116.7069 116.8280 116.9452 117.3918 117.5946 117.8196 117.9118 118.0488 118.2007 118.3330 118.3731 118.6315 118.9020 119.1504 119.2555 119.3353 119.4374 119.5105 119.8511 120.0300 120.1243 120.4076 120.4505 120.6566 120.8761 121.0923 121.2119 121.4865 121.6404 122.1148 122.2938 122.4092 122.7378 122.9363 123.0955 123.6712 123.9893 124.1901 124.4073 125.7759 125.8818 126.2013 126.2715 126.3278 126.7233 127.2275 127.5214 127.6293 127.9237 127.9806 128.4302 128.6642 128.9689 129.1852 129.2157 129.3732 129.6196 129.7832 130.0907 130.2635 130.5447 130.8263 131.0086 131.1311 131.5713 131.6929 131.9436 132.0534 132.2777 132.5421 132.9258 133.0218 133.1555 133.3847 133.8007 134.2731 134.4011 134.4763 134.6862 135.1520 135.3132 135.5558 135.8795 136.3046 137.1692 137.2879 137.3339 137.7586 137.9113 138.1561 138.5200 138.5510 138.6662 138.9696 139.2479 139.2767 140.1306 140.3200 140.5503 141.1862 141.3893 142.5814 143.0321 143.3966 143.7863 144.0566 144.2776 144.3475 144.5000 144.8336 145.4165 146.2638 146.4089 146.9642 147.2913 147.5558 147.6605 147.8214 147.9521 148.0493 148.2022 148.4202 148.5246 148.7578 148.8521 149.2378 149.3749 149.6639 150.0759 150.2814 150.3603 150.6804 150.8632 151.4997 151.8285 152.2857 152.5137 152.8713 153.0732 153.2309 153.6874 154.0324 154.4251 154.6243 154.8520 155.3058 155.5375 155.7289 156.2179 156.7180 156.8502 156.8914 157.3098 157.4224 157.6393 157.7743 158.3447 159.2517 159.4626 159.9855 160.7879 160.9541 162.8109 163.2715 163.8018 164.5538 166.0568 166.6466 167.6670 168.0019 168.6626 169.4812 169.9592 171.5959 171.8932 173.2377 173.7138 174.4467 174.7114 175.7990 177.3870 178.1097 178.8259 179.5170 180.9408 181.4574 181.8715 183.2431 185.7073 186.4898 186.9855 187.2472 188.8786 189.1998 189.6765 190.8569 193.0262 193.8460 194.3492 195.8838 196.1386 196.8804 199.5277 201.5864 202.5405 205.6402 206.4785 207.1188 207.6868 618.4776 623.7112 631.4100 631.9922 633.3518 634.2225 635.1600 635.3417 636.7283 637.8596 638.1896 638.5360 641.5432 646.2842 647.7106 656.2663 657.9211 900.9392 1200.5600 1209.3565 1212.8374 1215.9175 -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 O O O O 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 -0.366045 -0.340861 -0.323598 -0.520761 -0.220428 0.032621 -0.048787 0.226576 0.270980 -0.124925 -0.206189 -0.267684 -0.166514 0.291478 0.478416 -0.198662 -0.261349 0.049558 -0.150289 -0.119264 -0.189502 -0.258438 0.109862 0.095306 0.105077 0.096870 0.147886 0.142310 0.145410 0.157249 0.178450 0.153017 0.144022 0.105689 0.091301 0.158002 0.156718 0.156804 0.094535 0.087254 0.087909 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 O O O O 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 8.3660 8.3409 8.3236 8.5208 7.2204 5.9674 6.0488 5.7734 5.7290 6.1249 6.2062 6.2677 6.1665 5.7085 5.5216 6.1987 6.2613 5.9504 6.1503 6.1193 6.1895 6.2584 0.8901 0.9047 0.8949 0.9031 0.8521 0.8577 0.8546 0.8428 0.8215 0.8470 0.8560 0.8943 0.9087 0.8420 0.8433 0.8432 0.9055 0.9127 0.9121 8.0000 8.0000 8.0000 8.0000 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 -0.3660 -0.3409 -0.3236 -0.5208 -0.2204 0.0326 -0.0488 0.2266 0.2710 -0.1249 -0.2062 -0.2677 -0.1665 0.2915 0.4784 -0.1987 -0.2613 0.0496 -0.1503 -0.1193 -0.1895 -0.2584 0.1099 0.0953 0.1051 0.0969 0.1479 0.1423 0.1454 0.1572 0.1785 0.1530 0.1440 0.1057 0.0913 0.1580 0.1567 0.1568 0.0945 0.0873 0.0879 2.0148 2.0277 2.0647 1.9824 3.1676 3.8229 3.8890 3.7964 3.6065 3.7727 3.9936 3.9647 3.9456 3.6998 4.3668 3.9001 4.0018 3.8197 3.8995 3.8887 3.9051 3.9555 1.0064 1.0091 1.0044 1.0148 0.9976 1.0090 1.0082 0.9942 1.0132 1.0003 1.0093 0.9952 1.0107 0.9908 0.9897 0.9909 1.0066 1.0038 1.0132 2.0148 2.0277 2.0647 1.9824 3.1676 3.8229 3.8890 3.7964 3.6065 3.7727 3.9936 3.9647 3.9456 3.6998 4.3668 3.9001 4.0018 3.8197 3.8995 3.8887 3.9051 3.9555 1.0064 1.0091 1.0044 1.0148 0.9976 1.0090 1.0082 0.9942 1.0132 1.0003 1.0093 0.9952 1.0107 0.9908 0.9897 0.9909 1.0066 1.0038 1.0132 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8964 0.9895 0.8552 0.9790 1.1763 0.8465 1.8237 0.9177 1.2615 0.9675 0.9277 0.9902 1.0027 0.9898 0.9974 1.3159 1.3780 1.3777 1.3689 1.3626 1.0001 1.4443 0.9893 0.9987 0.9685 1.3436 1.3702 1.4182 0.9725 1.4427 0.9850 0.9674 0.9761 0.9887 1.4176 0.9764 1.4010 0.9787 0.9830 0.9893 0.9913 0.9898 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.021370794 -1015.044296992494 -3.66135 3.83071 0.16935 7.04981 -7.10248 -0.05267 0.14771 -1.25666 -1.10895 1.12305 2.85456