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 N N 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:-3.1675,-.0591,2.0841;2.4423,-2.3307,-1.1752;1.0054,-2.2718,.5345;-.9764,-.1613,-.7106;-1.0076,.4086,1.454;-2.3289,-.4143,-.2199;-3.3349,.434,-1.0333;-2.2865,-.0081,1.2487;-2.612,-1.9122,-.3134;-4.7941,.0753,-.7758;-3.1176,1.9307,-.833;-.2977,.273,.2745;1.1246,.6542,.2186;2.1096,-.2734,-.1219;1.4691,1.9819,.4393;2.7862,2.4145,.3243;3.4254,.1581,-.2632;3.7563,1.4822,-.0368;1.7783,-1.7174,-.2124;3.1571,3.8428,.5752;2.2435,-3.7404,-1.3171;-3.1173,.1961,-2.0793;-2.6681,-2.2189,-1.3581;-1.8205,-2.4876,.1671;-3.5523,-2.1706,.1707;-5.4341,.6845,-1.4158;-5.0139,-.967,-1.0047;-5.0941,.2662,.2548;-3.3918,2.2496,.1752;-3.7434,2.4943,-1.5261;-2.0852,2.2323,-1.0133;-.6244,.7243,2.335;.6953,2.6983,.6891;4.2059,-.5457,-.519;4.7886,1.7946,-.1351;3.6092,4.2922,-.3099;2.2904,4.4405,.8516;3.8892,3.919,1.3802;2.8975,-4.0525,-2.1257;1.2106,-3.9659,-1.5809;2.5137,-4.2749,-.4071; 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 1249 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 931 ENuc 1730.4195133413 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 5.151e-06 Time for diagonalization 0.365 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.199 sec Total time needed 0.568 sec 8 8 8 7 7 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 1 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:-3.1675,-.0591,2.0841;2.4423,-2.3307,-1.1752;1.0054,-2.2718,.5345;-.9764,-.1613,-.7106;-1.0076,.4086,1.454;-2.3289,-.4143,-.2199;-3.3349,.434,-1.0333;-2.2865,-.0081,1.2487;-2.612,-1.9122,-.3134;-4.7941,.0753,-.7758;-3.1176,1.9307,-.833;-.2977,.273,.2745;1.1246,.6542,.2186;2.1096,-.2734,-.1219;1.4691,1.9819,.4393;2.7862,2.4145,.3243;3.4254,.1581,-.2632;3.7563,1.4822,-.0368;1.7783,-1.7174,-.2124;3.1571,3.8428,.5752;2.2435,-3.7404,-1.3171;-3.1173,.1961,-2.0793;-2.6681,-2.2189,-1.3581;-1.8205,-2.4876,.1671;-3.5523,-2.1706,.1707;-5.4341,.6845,-1.4158;-5.0139,-.967,-1.0047;-5.0941,.2662,.2548;-3.3918,2.2496,.1752;-3.7434,2.4943,-1.5261;-2.0852,2.2323,-1.0133;-.6244,.7243,2.335;.6953,2.6983,.6891;4.2059,-.5457,-.519;4.7886,1.7946,-.1351;3.6092,4.2922,-.3099;2.2904,4.4405,.8516;3.8892,3.919,1.3802;2.8975,-4.0525,-2.1257;1.2106,-3.9659,-1.5809;2.5137,-4.2749,-.4071; 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 "WATER" 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41nO1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:-3.1675,-.0591,2.0841;2.4423,-2.3307,-1.1752;1.0054,-2.2718,.5345;-.9764,-.1613,-.7106;-1.0076,.4086,1.454;-2.3289,-.4143,-.2199;-3.3349,.434,-1.0333;-2.2865,-.0081,1.2487;-2.612,-1.9122,-.3134;-4.7941,.0753,-.7758;-3.1176,1.9307,-.833;-.2977,.273,.2745;1.1246,.6542,.2186;2.1096,-.2734,-.1219;1.4691,1.9819,.4393;2.7862,2.4145,.3243;3.4254,.1581,-.2632;3.7563,1.4822,-.0368;1.7783,-1.7174,-.2124;3.1571,3.8428,.5752;2.2435,-3.7404,-1.3171;-3.1173,.1961,-2.0793;-2.6681,-2.2189,-1.3581;-1.8205,-2.4876,.1671;-3.5523,-2.1706,.1707;-5.4341,.6845,-1.4158;-5.0139,-.967,-1.0047;-5.0941,.2662,.2548;-3.3918,2.2496,.1752;-3.7434,2.4943,-1.5261;-2.0852,2.2323,-1.0133;-.6244,.7243,2.335;.6953,2.6983,.6891;4.2059,-.5457,-.519;4.7886,1.7946,-.1351;3.6092,4.2922,-.3099;2.2904,4.4405,.8516;3.8892,3.919,1.3802;2.8975,-4.0525,-2.1257;1.2106,-3.9659,-1.5809;2.5137,-4.2749,-.4071; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2412 GEPOL Volume 1987.1048 GEPOL Surface-area 1161.4131 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -957.07833235 1730.41951334 -2687.49784569 -4739.88948202 2052.39163632 -0.04221548 -1909.96751547 952.88918312 2.00439626 77.000095077250 77.000095077250 154.000190154500 -92.377315572487 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.9309 -523.2885 -523.1087 -393.7548 -392.1652 -283.6096 -282.8857 -282.1414 -280.8949 -280.8699 -280.6233 -280.4746 -280.3311 -280.1224 -280.0135 -279.8731 -279.8228 -279.3469 -279.3439 -279.0551 -279.0212 -33.8474 -32.3239 -31.2935 -30.6424 -27.4069 -27.3009 -25.4291 -24.9285 -24.3571 -23.3396 -23.2787 -22.0157 -21.8479 -21.3338 -20.1771 -19.9229 -19.7850 -19.2706 -18.4892 -17.9345 -17.7454 -17.1057 -16.5600 -16.3531 -16.1755 -15.7358 -15.5956 -15.2707 -15.1400 -14.8858 -14.5572 -14.4293 -14.2908 -14.0444 -13.9559 -13.7862 -13.2037 -13.1237 -13.0414 -12.8828 -12.8498 -12.6603 -12.5876 -12.4780 -12.1855 -12.1115 -11.8833 -11.5886 -11.4206 -11.2606 -11.0074 -10.7385 -9.8576 -9.6417 -9.3618 -9.2783 0.5322 1.1221 1.8463 2.9791 3.2397 3.4280 3.6505 3.7543 4.0748 4.2601 4.5223 4.5331 4.6911 4.7321 5.0269 5.1452 5.3712 5.4421 5.6168 5.6552 5.6991 5.8370 5.8591 6.0333 6.1010 6.1969 6.4126 6.5401 6.6804 6.7351 6.8710 7.0565 7.1940 7.2495 7.3561 7.6541 7.8151 7.8919 8.0619 8.2589 8.3309 8.4768 8.5882 8.7157 8.8843 8.8981 8.9819 9.2987 9.4048 9.4851 9.6557 9.7570 9.8176 10.0726 10.1686 10.3865 10.5237 10.6627 10.7364 10.8658 10.9858 11.1629 11.2698 11.4412 11.5632 11.6338 11.7626 11.9885 12.0262 12.2372 12.4210 12.4893 12.5955 12.7790 12.8498 13.0840 13.1293 13.2699 13.2871 13.4520 13.5018 13.6356 13.7901 13.9547 14.0443 14.1730 14.2548 14.2683 14.3832 14.5205 14.5530 14.6140 14.7223 14.8509 14.9644 15.0602 15.1870 15.2940 15.3856 15.4760 15.5846 15.6909 15.8817 15.9906 16.0381 16.1525 16.4179 16.4763 16.6884 16.8616 16.9868 17.0420 17.1823 17.3538 17.6828 17.7894 17.8717 18.0417 18.0976 18.2206 18.3923 18.5618 18.8600 18.9807 19.3196 19.4384 19.6206 20.0326 20.1203 20.3750 20.4420 20.6408 20.6556 20.8408 21.0881 21.2074 21.3583 21.4559 21.7075 21.8393 22.0815 22.2665 22.4416 22.6146 22.7214 23.0822 23.1533 23.2248 23.5474 23.9568 24.0533 24.2615 24.3024 24.5736 24.6989 24.8278 24.8687 25.1291 25.2416 25.3583 25.5292 25.7463 25.8797 26.0379 26.1368 26.4659 26.6747 26.8484 26.9598 27.0023 27.2075 27.5111 27.6426 27.7649 27.8690 28.0292 28.2491 28.3856 28.4729 28.6856 28.7270 28.9250 29.0215 29.2350 29.5236 29.5947 29.7468 30.0029 30.0944 30.1581 30.4071 30.4121 30.5877 30.7410 30.7643 30.9578 31.2103 31.2772 31.3726 31.7456 31.8024 31.9233 32.1441 32.3188 32.5369 32.6392 32.8929 33.0817 33.0949 33.5674 33.8306 33.9965 34.1470 34.3187 34.5596 34.7393 34.8528 35.0815 35.2066 35.4726 35.5360 35.7206 35.8993 36.2028 36.2964 36.4329 36.6103 36.8371 37.0566 37.1981 37.4404 37.7927 37.8258 37.9828 38.0848 38.3891 38.5245 38.6333 38.9870 39.0606 39.1445 39.2554 39.4355 39.7450 39.8666 40.1674 40.2551 40.4740 40.5250 40.6494 40.9655 41.0834 41.2198 41.3646 41.5039 41.6985 41.8876 41.9544 42.0507 42.2303 42.3769 42.5833 42.6804 42.8418 42.9851 43.1907 43.2162 43.3055 43.7454 43.8411 43.9866 44.1235 44.1683 44.5917 44.6164 44.8098 44.9959 45.0787 45.1493 45.2940 45.4709 45.8860 45.9294 45.9762 46.2103 46.2820 46.5220 46.7081 46.7841 46.9898 47.1619 47.5607 47.6487 47.8113 47.9149 48.1641 48.2744 48.6405 48.8623 49.1553 49.2869 49.5394 49.5982 49.7753 50.4572 50.7462 50.8694 50.9952 51.2247 51.4825 51.8273 52.0052 52.3713 52.9108 53.0947 53.3921 53.7182 54.2389 54.5271 54.7500 54.8657 55.2768 55.5738 55.6266 55.9233 56.5084 56.9933 57.1659 57.2363 57.7700 57.8163 57.8762 57.8832 58.5388 58.6936 58.9649 59.2932 59.5154 59.8519 59.9263 60.1188 60.3602 60.6285 60.6914 60.9570 61.2655 61.8604 62.0026 62.3892 62.6853 63.2037 63.3488 63.7035 63.9220 64.1056 64.2339 64.5409 65.0499 65.3597 65.7153 65.8876 65.9492 66.9234 67.1130 67.4488 67.7558 67.8964 68.1922 68.8328 69.0405 69.7443 69.8724 70.0349 70.1461 70.7432 70.8869 71.1091 71.5073 71.7562 71.9653 72.0803 72.2810 72.4865 72.5118 72.7522 73.1863 73.6637 73.7745 74.3104 74.6686 74.8468 75.3613 75.4962 75.7115 76.1504 76.3327 76.5380 76.7867 77.0586 77.1930 77.5251 77.5750 77.9486 78.1015 78.3371 78.5061 78.7151 78.7774 78.8837 78.9336 79.3109 79.3838 79.4202 79.5388 79.6379 79.8553 80.0628 80.2693 80.4172 80.5019 80.6208 80.7911 80.9550 81.0883 81.4086 81.5231 81.6696 81.8414 81.9303 82.1149 82.2110 82.3204 82.4288 82.8725 82.9766 83.0893 83.2545 83.3331 83.5786 83.7074 83.8722 84.0247 84.0824 84.2484 84.4384 84.7174 84.8643 84.9964 85.1883 85.3423 85.5801 85.7772 85.9636 86.1406 86.2919 86.3701 86.5236 86.7507 86.9010 87.0731 87.2605 87.2836 87.5637 87.5838 87.7741 88.0294 88.1133 88.3570 88.4071 88.6426 88.7505 88.8771 89.0304 89.1294 89.4120 89.5872 89.7095 89.8349 89.9331 90.1356 90.1617 90.5213 90.5407 90.7135 90.9043 91.3701 91.4315 91.7345 91.8101 91.9664 92.1559 92.4437 92.7596 92.8667 92.9741 93.1055 93.3241 93.5063 93.6519 94.0286 94.0643 94.1371 94.2899 94.4973 94.6565 94.8280 94.8488 95.1366 95.2278 95.4432 95.6683 95.8548 95.9836 96.2104 96.4039 96.6070 96.6668 96.8558 97.1262 97.2408 97.4239 97.5219 97.6341 97.7428 97.9667 98.1739 98.2771 98.4898 98.5528 98.6649 98.8057 98.8968 99.1095 99.3459 99.4123 99.6632 99.9333 99.9885 100.0468 100.2543 100.4571 100.6948 100.7467 101.0983 101.1782 101.5525 101.6946 101.9341 102.1518 102.3830 102.6860 102.8068 102.8715 103.0329 103.2916 103.3534 103.6021 103.7689 103.9584 104.1794 104.3428 104.3886 104.9079 105.0606 105.4924 105.6899 105.8087 105.8729 106.1902 106.3602 106.4417 106.6769 106.9511 107.1829 107.2494 107.7002 107.7746 107.9029 108.1220 108.3089 108.5194 108.7468 109.0475 109.2232 109.3118 109.5887 109.7533 109.9159 110.3595 110.4024 110.6243 110.7693 110.8619 111.1186 111.4402 111.5836 111.7065 111.9108 112.0025 112.0766 112.1584 112.4107 112.5839 112.7065 112.8931 112.9838 113.2572 113.4576 113.7176 113.8084 114.0602 114.2250 114.6699 114.7204 114.7997 115.1404 115.1619 115.2466 115.3801 115.4966 115.6389 115.8985 116.1409 116.3263 116.5115 116.8140 116.8365 117.0431 117.1533 117.4786 117.6122 117.8719 118.1350 118.2774 118.4861 118.6198 118.7474 118.7780 119.0873 119.2342 119.4766 119.5566 119.6600 119.9920 120.0577 120.1513 120.6564 121.0299 121.2458 121.7343 121.7981 122.1076 122.2874 122.6524 122.7492 122.9838 123.1270 123.2265 123.4027 123.9342 124.3575 124.6536 125.0547 125.3275 125.5980 125.7847 126.0241 126.2036 126.5399 126.7430 127.0407 127.1948 127.9635 128.1351 128.3162 128.7953 129.0630 129.3840 129.6966 129.7507 129.8018 130.1073 130.3142 130.4688 130.5540 131.0257 131.2279 131.4894 131.8712 132.3221 132.4025 132.7169 133.0788 133.1746 133.3572 133.6428 133.8275 134.1899 134.2544 134.4587 134.6761 135.0756 135.2246 135.8157 135.9505 136.6144 136.7000 136.9197 137.0573 137.8119 137.9301 138.2052 138.4834 138.7109 138.8848 139.3021 139.5129 139.9699 140.4558 141.1163 141.2564 141.4990 141.5471 141.5760 141.9035 142.4854 142.8095 142.9218 143.2465 143.6947 143.9390 144.0673 144.3332 144.4105 144.5987 144.7414 144.9958 145.2398 145.3758 145.7269 145.9094 146.3436 146.4662 146.6678 146.8492 147.1305 147.2631 147.8766 148.4016 148.5882 148.6109 148.7445 148.8801 149.2646 149.5463 149.6351 149.8119 149.9297 150.2959 150.3236 150.4792 151.0178 151.2483 151.3110 151.5973 152.2322 152.5518 152.6996 152.8752 153.3599 153.4688 153.9434 154.1916 154.3111 154.8557 154.9848 155.1593 155.2994 155.5552 155.6024 156.2458 156.5572 156.7215 157.3929 157.8992 157.9808 158.1931 158.4293 158.8902 159.1367 159.5212 159.8078 159.9844 160.3380 160.5749 160.9210 161.1597 161.4982 162.1155 162.3167 163.3472 164.5423 165.1473 166.8824 168.0805 169.8059 170.6427 170.7344 172.7889 172.9820 173.5066 174.6440 177.4531 178.3939 178.5665 179.1972 179.9454 181.1772 181.9667 185.4194 186.0254 187.8877 188.9964 189.5149 191.6116 192.4417 192.5211 194.9895 195.4700 198.2647 198.4972 203.7781 205.7364 617.9380 625.4016 631.5711 634.9088 635.1897 636.0556 636.7839 639.6023 642.3253 645.2864 646.4039 646.8185 648.2306 649.4998 650.5101 659.2768 892.4432 901.4980 1198.9702 1202.1666 1206.0202 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 N N 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 -0.494491 -0.279319 -0.479591 -0.388808 -0.071073 0.439994 0.030185 0.184683 -0.346628 -0.309098 -0.305422 0.269532 -0.080823 -0.056233 -0.160461 -0.027569 -0.131211 -0.142462 0.442336 -0.219098 -0.126956 0.043227 0.112394 0.112392 0.104306 0.097594 0.096075 0.086171 0.090727 0.101764 0.095542 0.188076 0.143212 0.154223 0.149539 0.106690 0.094682 0.106386 0.129968 0.119733 0.119813 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 N N 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 8.4945 8.2793 8.4796 7.3888 7.0711 5.5600 5.9698 5.8153 6.3466 6.3091 6.3054 5.7305 6.0808 6.0562 6.1605 6.0276 6.1312 6.1425 5.5577 6.2191 6.1270 0.9568 0.8876 0.8876 0.8957 0.9024 0.9039 0.9138 0.9093 0.8982 0.9045 0.8119 0.8568 0.8458 0.8505 0.8933 0.9053 0.8936 0.8700 0.8803 0.8802 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 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 -0.4945 -0.2793 -0.4796 -0.3888 -0.0711 0.4400 0.0302 0.1847 -0.3466 -0.3091 -0.3054 0.2695 -0.0808 -0.0562 -0.1605 -0.0276 -0.1312 -0.1425 0.4423 -0.2191 -0.1270 0.0432 0.1124 0.1124 0.1043 0.0976 0.0961 0.0862 0.0907 0.1018 0.0955 0.1881 0.1432 0.1542 0.1495 0.1067 0.0947 0.1064 0.1300 0.1197 0.1198 2.0171 2.1357 2.0122 3.0294 3.2365 3.5433 3.8670 4.2848 3.9821 3.9495 3.9257 3.9147 3.7568 3.7514 3.9128 3.8167 3.9654 3.9275 4.1376 3.9088 3.8634 1.0301 1.0014 1.0099 1.0046 1.0038 1.0002 1.0150 1.0041 1.0034 1.0127 1.0042 1.0127 1.0107 0.9949 0.9954 1.0058 0.9953 0.9953 0.9919 0.9937 2.0171 2.1357 2.0122 3.0294 3.2365 3.5433 3.8670 4.2848 3.9821 3.9495 3.9257 3.9147 3.7568 3.7514 3.9128 3.8167 3.9654 3.9275 4.1376 3.9088 3.8634 1.0301 1.0014 1.0099 1.0046 1.0038 1.0002 1.0150 1.0041 1.0034 1.0127 1.0042 1.0127 1.0107 0.9949 0.9954 1.0058 0.9953 0.9953 0.9919 0.9937 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.9790 1.2633 0.8707 1.8393 0.8667 1.8743 0.1252 1.2051 1.1070 0.9373 0.9409 0.8737 0.9034 0.9356 0.9271 1.0026 0.9923 0.9810 0.9862 0.9972 0.9963 0.9829 0.9838 0.9945 0.9912 0.8422 1.3809 1.4009 1.4114 0.9445 1.4252 0.9687 1.3814 0.9546 1.4529 0.9670 0.9864 0.9803 0.9991 0.9796 0.9779 0.9799 0.9801 0 7 1 18 1 20 2 18 3 5 3 11 3 12 4 7 4 11 4 31 5 6 5 7 5 8 6 9 6 10 6 21 8 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 14 13 16 13 18 14 15 14 32 15 17 15 19 16 17 16 33 17 34 19 35 19 36 19 37 20 38 20 39 20 40 -0.020516191 -957.098848543855 -10.01071 12.66316 2.65245 5.14396 -4.02037 1.12360 -7.05789 6.37477 -0.68312 2.96051 7.52501