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 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 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 4 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.1508,-1.9097,.413;2.2889,3.0072,-.1485;1.8249,-2.9566,-1.5592;2.1133,.4302,-.7377;2.0311,-.7186,-1.4678;-1.4541,1.2206,-.0764;.9443,1.128,-.4513;-.2998,.518,-.4367;-2.764,.5387,-.0571;1.0426,2.4895,-.1028;-1.3378,2.56,.2675;-.0979,3.1909,.2475;2.1324,-3.152,1.1519;-3.6834,.7915,.9629;-3.1155,-.3758,-1.0522;3.5291,-3.7355,1.2032;1.5818,-2.8198,2.5214;-4.9157,.1555,.9846;-4.3475,-1.0128,-1.0304;-5.2539,-.7497,-.0122;1.9919,-1.9522,-.8982;2.4669,4.3714,.1732;-.3834,-.5315,-.6883;-2.2143,3.1379,.5311;-.0428,4.2405,.5043;1.4574,-3.8516,.6544;2.9234,.986,-.9648;-3.4262,1.478,1.7603;-2.4282,-.5787,-1.8647;4.2251,-3.0543,1.6958;3.5181,-4.6689,1.7673;3.9115,-3.9604,.207;1.5117,-3.7301,3.117;.5809,-2.3915,2.4538;2.2233,-2.1177,3.0566;1.7489,-.6623,-2.4397;-5.6097,.3614,1.7895;-4.6022,-1.7122,-1.8167;-6.2151,-1.2471,.0051;1.9154,5.0278,-.5055;3.5299,4.5777,.0685;2.168,4.5905,1.2017; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1758.3315938361 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 5.343e-06 Time for diagonalization 0.707 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.700 sec Total time needed 1.412 sec 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 1 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.1508,-1.9097,.413;2.2889,3.0072,-.1485;1.8249,-2.9566,-1.5592;2.1133,.4302,-.7377;2.0311,-.7186,-1.4678;-1.4541,1.2206,-.0764;.9443,1.128,-.4513;-.2998,.518,-.4367;-2.764,.5387,-.0571;1.0426,2.4895,-.1028;-1.3378,2.56,.2675;-.0979,3.1909,.2475;2.1324,-3.152,1.1519;-3.6834,.7915,.9629;-3.1155,-.3758,-1.0522;3.5291,-3.7355,1.2032;1.5818,-2.8198,2.5214;-4.9157,.1555,.9846;-4.3475,-1.0128,-1.0304;-5.2539,-.7497,-.0122;1.9919,-1.9522,-.8982;2.4669,4.3714,.1732;-.3834,-.5315,-.6883;-2.2143,3.1379,.5311;-.0428,4.2405,.5043;1.4574,-3.8516,.6544;2.9234,.986,-.9648;-3.4262,1.478,1.7603;-2.4282,-.5787,-1.8647;4.2251,-3.0543,1.6958;3.5181,-4.6689,1.7673;3.9115,-3.9604,.207;1.5117,-3.7301,3.117;.5809,-2.3915,2.4538;2.2233,-2.1177,3.0566;1.7489,-.6623,-2.4397;-5.6097,.3614,1.7895;-4.6022,-1.7122,-1.8167;-6.2151,-1.2471,.0051;1.9154,5.0278,-.5055;3.5299,4.5777,.0685;2.168,4.5905,1.2017; 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" 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.1508,-1.9097,.413;2.2889,3.0072,-.1485;1.8249,-2.9566,-1.5592;2.1133,.4302,-.7377;2.0311,-.7186,-1.4678;-1.4541,1.2206,-.0764;.9443,1.128,-.4513;-.2998,.518,-.4367;-2.764,.5387,-.0571;1.0426,2.4895,-.1028;-1.3378,2.56,.2675;-.0979,3.1909,.2475;2.1324,-3.152,1.1519;-3.6834,.7915,.9629;-3.1155,-.3758,-1.0522;3.5291,-3.7355,1.2032;1.5818,-2.8198,2.5214;-4.9157,.1555,.9846;-4.3475,-1.0128,-1.0304;-5.2539,-.7497,-.0122;1.9919,-1.9522,-.8982;2.4669,4.3714,.1732;-.3834,-.5315,-.6883;-2.2143,3.1379,.5311;-.0428,4.2405,.5043;1.4574,-3.8516,.6544;2.9234,.986,-.9648;-3.4262,1.478,1.7603;-2.4282,-.5787,-1.8647;4.2251,-3.0543,1.6958;3.5181,-4.6689,1.7673;3.9115,-3.9604,.207;1.5117,-3.7301,3.117;.5809,-2.3915,2.4538;2.2233,-2.1177,3.0566;1.7489,-.6623,-2.4397;-5.6097,.3614,1.7895;-4.6022,-1.7122,-1.8167;-6.2151,-1.2471,.0051;1.9154,5.0278,-.5055;3.5299,4.5777,.0685;2.168,4.5905,1.2017; 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 2467 GEPOL Volume 2089.2278 GEPOL Surface-area 1217.1493 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -995.13846869 1758.33159384 -2753.47006253 -4846.63811002 2093.16804749 -0.03139240 -1985.92205376 990.78358506 2.00439539 80.000155257129 80.000155257129 160.000310514259 -96.153308883903 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5161 -524.3392 -522.6973 -393.8857 -393.6107 -283.8457 -281.3666 -281.2438 -280.8748 -280.8047 -280.0127 -279.8859 -279.6662 -279.6639 -279.6590 -279.6416 -279.6379 -279.6197 -279.6196 -279.5363 -279.1846 -279.1746 -33.7633 -32.5336 -31.0985 -30.7682 -27.1186 -26.6224 -25.7840 -24.7245 -24.2768 -23.5094 -23.2168 -23.1344 -21.8902 -21.8802 -20.7227 -19.9952 -19.7796 -19.2755 -18.9002 -18.2260 -17.9764 -17.8119 -17.5972 -16.9706 -16.5450 -16.0782 -15.7024 -15.6759 -15.5460 -15.1765 -14.9403 -14.8839 -14.7123 -14.4535 -14.0576 -14.0254 -14.0046 -13.5628 -13.4409 -13.1148 -13.0705 -12.9813 -12.8276 -12.5445 -12.2670 -11.8617 -11.7416 -11.6820 -11.6302 -11.4845 -11.3958 -10.9041 -10.5478 -10.0582 -9.6128 -9.3304 -8.6257 -7.6857 1.1463 1.7120 1.8862 2.8089 3.2530 3.4860 3.6981 3.8111 3.8574 4.1425 4.4215 4.5470 4.7557 4.9207 4.9739 5.0484 5.2723 5.3204 5.5006 5.5061 5.6345 5.7043 5.8017 5.8529 5.9343 6.1331 6.3511 6.4576 6.5619 6.7287 6.7936 6.8439 6.9974 7.0595 7.3378 7.6441 7.7221 7.7870 7.9925 8.0443 8.0911 8.2114 8.2523 8.5165 8.6384 8.7614 8.8140 8.9259 9.0771 9.1817 9.2805 9.3970 9.6456 9.7939 9.8965 10.1204 10.2010 10.3477 10.4213 10.5499 10.5944 10.9031 10.9789 11.0961 11.1900 11.2807 11.4250 11.6139 11.6519 11.7495 11.8623 11.9562 12.1813 12.2565 12.3060 12.4344 12.5909 12.7014 12.7643 12.9345 13.0021 13.1081 13.2711 13.4720 13.6164 13.6996 13.8306 13.9189 13.9647 14.0311 14.1064 14.1569 14.3513 14.3956 14.4726 14.6181 14.6580 14.8808 14.9160 14.9940 15.1093 15.1699 15.2596 15.2885 15.4465 15.6328 15.7233 15.8685 15.9615 16.0765 16.2130 16.3956 16.4334 16.5368 16.8047 16.8445 17.1000 17.3215 17.4340 17.7023 17.9144 18.1189 18.2996 18.5522 18.5962 18.7794 18.8844 18.9759 19.2056 19.2978 19.5149 19.7252 19.8521 20.0437 20.1721 20.2863 20.3083 20.5080 20.5864 20.7854 20.8004 20.9438 21.3808 21.4351 21.5747 21.7205 21.9358 22.0066 22.1894 22.3786 22.4708 22.6258 22.8282 22.8429 23.0751 23.1349 23.2295 23.3728 23.6438 23.9155 24.0275 24.3095 24.5026 24.5998 24.7807 25.0965 25.1416 25.2586 25.4505 25.7093 25.8001 26.0926 26.1186 26.1832 26.3902 26.5129 26.9045 27.0490 27.1713 27.2550 27.3991 27.4408 27.7811 27.8375 28.0882 28.2170 28.3809 28.5066 28.5269 28.6119 28.7807 28.9447 29.1020 29.1466 29.2847 29.3700 29.4088 29.7794 29.8211 29.9507 30.1764 30.5078 30.6531 30.9876 31.0066 31.2272 31.4199 31.5284 31.5672 31.7445 32.0109 32.0781 32.2048 32.3668 32.7333 32.9660 33.0771 33.2248 33.4427 33.5093 33.6608 34.0656 34.2375 34.2858 34.4852 34.7507 34.7898 34.9462 35.1369 35.4203 35.6053 35.7661 35.9477 35.9828 36.2586 36.4426 36.4741 36.6110 36.8602 37.1055 37.3308 37.4466 37.6587 37.7216 38.0083 38.1285 38.2585 38.5503 38.6873 38.7304 38.9472 39.1044 39.2384 39.5421 39.6060 39.6959 39.7526 40.0334 40.2129 40.2878 40.4288 40.5720 40.6938 40.9767 41.0080 41.2062 41.3567 41.5873 41.7907 41.8351 41.9649 42.1216 42.1656 42.3622 42.4684 42.6933 42.8197 42.9121 42.9644 43.1035 43.2928 43.5918 43.7451 43.7602 43.9760 44.1817 44.2435 44.6311 44.8204 44.8723 44.9690 45.2234 45.3121 45.4952 45.5727 45.7648 45.9070 46.0235 46.2608 46.4067 46.5031 46.5894 46.8200 47.1501 47.2394 47.3082 47.6707 47.8009 48.0175 48.2320 48.4477 48.7362 49.0981 49.2375 49.4430 49.7733 50.2342 50.5088 50.6001 50.6615 51.0272 51.2814 51.4648 51.8996 51.9047 52.0477 52.3484 53.0082 53.4199 53.4974 53.8087 54.0231 54.2945 54.6456 55.1381 55.4049 56.1106 56.1393 56.4224 56.5004 56.6733 56.8644 57.2035 57.3458 57.5223 57.7591 58.2014 58.2953 58.5489 58.9449 59.1289 59.1419 59.8554 59.9628 60.3442 60.3915 60.6409 61.0752 61.1874 61.5840 61.7848 61.9243 62.3194 62.6401 62.8645 62.9446 63.1736 63.6251 63.9673 64.1874 64.3255 64.5542 64.8277 65.0916 65.5436 65.6025 65.8726 66.1792 66.8728 67.1932 67.2312 67.4226 67.7098 68.1324 68.2101 68.3034 68.8184 69.3086 69.8475 69.9656 70.2138 70.5364 70.8254 71.1814 71.3019 71.8727 72.2988 72.3088 72.4779 72.5182 73.0156 73.0664 73.6674 73.7827 74.2520 74.7095 74.9598 75.4600 75.6640 75.7289 76.0396 76.1486 76.4437 76.5427 76.7109 77.0831 77.2943 77.5930 77.7110 77.9725 78.0552 78.3491 78.5914 78.7042 78.9515 78.9810 79.1353 79.2918 79.3530 79.4761 79.5916 79.6173 79.7677 79.8792 80.0078 80.2349 80.4902 80.8177 80.8521 81.0178 81.3372 81.4228 81.6110 81.8250 81.8385 81.9729 82.0853 82.3076 82.5492 82.7296 82.7850 82.9388 83.2084 83.4134 83.6554 83.8610 83.9723 84.1240 84.1350 84.2619 84.3705 84.6670 84.7574 84.9259 85.0336 85.2014 85.3018 85.4390 85.4554 85.5082 85.5918 85.7303 85.8812 85.9198 86.0936 86.4089 86.5690 86.7595 86.8560 86.8931 87.0668 87.1970 87.2633 87.5009 87.7103 87.8398 87.9755 88.3042 88.5324 88.6351 88.6750 88.7517 89.1014 89.1801 89.3841 89.6250 89.7129 89.8158 90.0261 90.1594 90.2454 90.3724 90.6117 90.8364 90.8808 91.1187 91.3471 91.3911 91.5657 91.5854 91.7777 91.9329 92.0879 92.5154 92.7695 92.9127 92.9728 93.0139 93.1404 93.3416 93.4609 93.5211 93.5807 93.6859 93.8940 94.0616 94.1841 94.4054 94.4950 94.5433 94.8239 94.9909 95.1865 95.4886 95.6889 95.8747 95.9410 96.0546 96.3459 96.4666 96.5604 96.5728 96.8502 97.1454 97.2429 97.2816 97.5690 97.7640 97.9031 98.0202 98.1894 98.4680 98.5819 98.7558 98.8620 98.9505 99.0007 99.1084 99.3252 99.6441 99.8133 99.9366 100.1392 100.4089 100.4641 100.7561 100.8561 101.2577 101.4362 101.5584 101.8065 102.1071 102.3387 102.6813 102.9499 103.0710 103.2034 103.3850 103.8023 103.8265 104.0976 104.1878 104.5321 104.7211 105.0060 105.2530 105.5621 105.6226 105.6924 105.8187 105.8770 105.9521 106.2489 106.3229 106.5242 106.7059 106.9957 107.0485 107.2626 107.3444 107.4858 107.7489 107.7807 107.9351 108.0698 108.2029 108.4154 108.6194 108.8463 109.0897 109.4368 109.6134 109.8142 109.8754 110.2441 110.3804 110.6086 110.7303 110.7690 110.8849 111.2207 111.3231 111.7422 111.8542 111.9194 112.1010 112.2934 112.6599 112.7580 113.0347 113.0646 113.2891 113.4858 113.5176 113.8964 114.0122 114.1934 114.4219 114.5999 114.6976 114.8779 115.0190 115.1868 115.3887 115.5453 115.6167 115.7026 116.0727 116.1591 116.2582 116.4076 116.6010 116.7886 117.1484 117.3260 117.5386 117.6945 118.0123 118.0608 118.2989 118.4469 118.6274 118.6565 118.8169 119.0768 119.3735 119.4482 119.5404 119.6848 120.1942 120.3597 120.4234 120.5647 120.7865 121.0697 121.2469 121.4581 121.7271 121.9035 122.2019 122.5360 122.7946 122.9543 123.3251 123.5573 124.1266 124.4324 125.0777 125.2496 125.3957 125.5760 125.7711 126.0182 126.1171 126.5128 126.6266 126.8047 127.0081 127.3294 127.7141 127.9428 128.3622 128.5022 128.7230 128.8204 129.1187 129.3701 129.6292 129.7095 129.8867 130.2448 130.4554 130.5622 130.9558 131.2393 131.5657 131.8869 132.1642 132.1974 132.4008 132.7180 132.7938 132.8933 132.9558 133.3576 133.4480 133.8685 134.2556 134.3543 135.2357 135.3739 135.7190 135.8556 136.2476 136.5961 136.7433 137.1854 137.5666 138.0098 138.1585 138.6050 138.9315 139.0462 139.2540 139.4816 139.7531 139.9066 140.1104 140.2828 140.6006 140.7926 141.5464 142.1799 142.2600 142.4940 142.7212 143.1424 143.5641 143.7265 143.9659 144.3435 144.4781 144.7374 144.7847 145.2161 145.4001 145.5357 145.7703 145.8567 146.4168 147.0798 147.2785 147.7287 147.7776 148.1101 148.3447 148.4185 148.8373 148.9028 149.0772 149.3212 149.3648 149.9169 150.1595 150.3905 150.6570 150.8473 151.0436 151.4320 151.5364 151.9751 152.5760 152.7092 153.3967 153.7418 153.9236 154.2018 154.3568 154.5409 155.0566 155.2606 155.3499 155.5664 156.3467 156.5531 157.4151 157.5251 157.6551 158.1774 158.3288 158.7172 158.9054 159.0004 159.2423 159.7046 161.1857 161.4199 161.9280 162.1717 162.6181 163.4049 164.3891 165.3102 165.6527 168.0670 168.2843 168.5695 168.6804 169.7352 171.3452 171.5962 171.8509 173.3623 173.9233 174.2261 176.4742 177.2286 178.1732 178.9449 179.5173 181.1313 181.4342 184.2565 185.2857 185.6535 186.3916 187.7057 188.3050 189.1884 191.0818 191.9805 193.5691 194.2933 194.7619 196.8406 199.9890 202.7293 206.4843 207.3129 208.6615 617.9280 624.0366 630.8268 631.3866 633.1645 634.1927 635.0571 635.4638 637.0690 637.8459 638.1907 645.7962 645.9279 646.9047 648.6728 654.6363 661.3094 893.8718 896.1612 1198.3376 1211.3552 1212.1186 -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 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 -0.297539 -0.346720 -0.520508 -0.103111 -0.152880 0.138254 0.023849 -0.211355 0.084737 0.247273 -0.255886 -0.190381 0.153672 -0.207003 -0.213261 -0.258168 -0.248829 -0.169820 -0.166345 -0.152395 0.483904 -0.133271 0.141800 0.142707 0.138609 0.064687 0.166536 0.144280 0.144474 0.088555 0.095350 0.094152 0.091442 0.094916 0.088301 0.188737 0.154677 0.155051 0.156972 0.111174 0.121460 0.111902 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 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 8.2975 8.3467 8.5205 7.1031 7.1529 5.8617 5.9762 6.2114 5.9153 5.7527 6.2559 6.1904 5.8463 6.2070 6.2133 6.2582 6.2488 6.1698 6.1663 6.1524 5.5161 6.1333 0.8582 0.8573 0.8614 0.9353 0.8335 0.8557 0.8555 0.9114 0.9046 0.9058 0.9086 0.9051 0.9117 0.8113 0.8453 0.8449 0.8430 0.8888 0.8785 0.8881 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 -0.2975 -0.3467 -0.5205 -0.1031 -0.1529 0.1383 0.0238 -0.2114 0.0847 0.2473 -0.2559 -0.1904 0.1537 -0.2070 -0.2133 -0.2582 -0.2488 -0.1698 -0.1663 -0.1524 0.4839 -0.1333 0.1418 0.1427 0.1386 0.0647 0.1665 0.1443 0.1445 0.0886 0.0954 0.0942 0.0914 0.0949 0.0883 0.1887 0.1547 0.1551 0.1570 0.1112 0.1215 0.1119 2.1232 2.0369 1.9959 3.0529 3.1764 3.5989 4.1194 3.9304 3.5350 3.9014 3.9946 3.8983 3.8136 3.9357 3.9368 3.9137 3.9302 3.9230 3.9181 3.8933 4.3991 3.8826 1.0179 1.0054 1.0099 1.0274 1.0259 1.0062 1.0060 1.0071 1.0068 1.0147 1.0062 1.0084 1.0071 1.0127 0.9940 0.9938 0.9907 0.9862 0.9936 0.9860 2.1232 2.0369 1.9959 3.0529 3.1764 3.5989 4.1194 3.9304 3.5350 3.9014 3.9946 3.8983 3.8136 3.9357 3.9368 3.9137 3.9302 3.9230 3.9181 3.8933 4.3991 3.8826 1.0179 1.0054 1.0099 1.0274 1.0259 1.0062 1.0060 1.0071 1.0068 1.0147 1.0062 1.0084 1.0071 1.0127 0.9940 0.9938 0.9907 0.9862 0.9936 0.9860 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8508 1.2087 1.0565 0.9194 1.8822 0.9100 1.1157 0.9610 1.2298 0.9602 1.3655 0.8939 1.4164 1.4520 1.3466 0.9329 1.3515 1.3554 1.4005 1.4251 0.9778 0.9731 0.9643 0.9604 1.0062 1.4601 0.9808 1.4576 0.9832 0.9857 0.9865 0.9847 0.9865 0.9933 0.9869 1.4057 0.9827 1.4062 0.9822 0.9797 0.9781 0.9835 0.9787 0 12 0 20 1 9 1 21 2 20 3 4 3 6 3 26 4 20 4 35 5 7 5 8 5 10 6 7 6 9 7 22 8 13 8 14 9 11 10 11 10 23 11 24 12 15 12 16 12 25 13 17 13 27 14 18 14 28 15 29 15 30 15 31 16 32 16 33 16 34 17 19 17 36 18 19 18 37 19 38 21 39 21 40 21 41 -0.017659310 -995.156128002554 4.61150 -4.14576 0.46574 -3.88832 5.57402 1.68570 9.86360 -9.22922 0.63438 1.86036 4.72865