Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S P O O O O O N 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 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-1.2923,1.4646,.8744;-4.1249,.0096,.1872;-2.225,-.1235,-.0937;-1.6907,-.1505,-1.5989;-1.4723,-1.4567,.3697;4.0882,-.5756,-.5878;.8008,.0962,2.3766;2.7734,1.1908,-.9709;2.4129,-.2015,.8302;.4341,1.2591,.3406;1.2166,.3531,1.2694;-2.3336,.5829,-2.6629;-1.7051,-2.0065,1.6859;3.041,-1.2328,1.6622;3.074,.2205,-.3161;-2.1217,2.0743,-2.5746;-2.6501,-3.1781,1.6095;4.9183,-.2608,-1.7239;5.9062,.842,-1.429;.868,2.2603,.3633;.4549,.9332,-.695;-3.3972,.3384,-2.674;-1.8888,.1839,-3.5721;-2.0866,-1.2387,2.3627;-.7291,-2.3144,2.0561;3.1183,-2.1713,1.1191;2.433,-1.4006,2.5413;4.0294,-.9182,1.9892;-1.0643,2.3298,-2.5005;-2.6484,2.5178,-1.7304;-2.5121,2.5326,-3.4838;-3.6393,-2.8745,1.2688;-2.7551,-3.6172,2.602;-2.2711,-3.9514,.9413;4.294,-.0252,-2.5859;5.4372,-1.1938,-1.9333;5.4238,1.8045,-1.2649;6.5195,.6044,-.5598;6.5729,.948,-2.2853; 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 1157 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 902 ENuc 2095.9171412852 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.107e-04 Time for diagonalization 0.377 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.197 sec Total time needed 0.581 sec 16 16 15 8 8 8 8 8 7 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 1 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-1.2923,1.4646,.8744;-4.1249,.0096,.1872;-2.225,-.1235,-.0937;-1.6907,-.1505,-1.5989;-1.4723,-1.4567,.3697;4.0882,-.5756,-.5878;.8008,.0962,2.3766;2.7734,1.1908,-.9709;2.4129,-.2015,.8302;.4341,1.2591,.3406;1.2166,.3531,1.2694;-2.3336,.5829,-2.6629;-1.7051,-2.0065,1.6859;3.041,-1.2328,1.6622;3.074,.2205,-.3161;-2.1217,2.0743,-2.5746;-2.6501,-3.1781,1.6095;4.9183,-.2608,-1.7239;5.9062,.842,-1.429;.868,2.2603,.3633;.4549,.9332,-.695;-3.3972,.3384,-2.674;-1.8888,.1839,-3.5721;-2.0866,-1.2387,2.3627;-.7291,-2.3144,2.0561;3.1183,-2.1713,1.1191;2.433,-1.4006,2.5413;4.0294,-.9182,1.9892;-1.0643,2.3298,-2.5005;-2.6484,2.5178,-1.7304;-2.5121,2.5326,-3.4838;-3.6393,-2.8745,1.2688;-2.7551,-3.6172,2.602;-2.2711,-3.9514,.9413;4.294,-.0252,-2.5859;5.4372,-1.1938,-1.9333;5.4238,1.8045,-1.2649;6.5195,.6044,-.5598;6.5729,.948,-2.2853; 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" 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-1.2923,1.4646,.8744;-4.1249,.0096,.1872;-2.225,-.1235,-.0937;-1.6907,-.1505,-1.5989;-1.4723,-1.4567,.3697;4.0882,-.5756,-.5878;.8008,.0962,2.3766;2.7734,1.1908,-.9709;2.4129,-.2015,.8302;.4341,1.2591,.3406;1.2166,.3531,1.2694;-2.3336,.5829,-2.6629;-1.7051,-2.0065,1.6859;3.041,-1.2328,1.6622;3.074,.2205,-.3161;-2.1217,2.0743,-2.5746;-2.6501,-3.1781,1.6095;4.9183,-.2608,-1.7239;5.9062,.842,-1.429;.868,2.2603,.3633;.4549,.9332,-.695;-3.3972,.3384,-2.674;-1.8888,.1839,-3.5721;-2.0866,-1.2387,2.3627;-.7291,-2.3144,2.0561;3.1183,-2.1713,1.1191;2.433,-1.4006,2.5413;4.0294,-.9182,1.9892;-1.0643,2.3298,-2.5005;-2.6484,2.5178,-1.7304;-2.5121,2.5326,-3.4838;-3.6393,-2.8745,1.2688;-2.7551,-3.6172,2.602;-2.2711,-3.9514,.9413;4.294,-.0252,-2.5859;5.4372,-1.1938,-1.9333;5.4238,1.8045,-1.2649;6.5195,.6044,-.5598;6.5729,.948,-2.2853; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2275 GEPOL Volume 2279.0024 GEPOL Surface-area 1257.0883 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1961.98696131 2095.91714129 -4057.90410260 -6869.86144756 2811.95734497 -0.03398257 -3918.32393945 1956.33697814 2.00288804 86.999915890851 86.999915890851 173.999831781703 -132.532012415494 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.7897 -2419.4171 -2103.1134 -524.8919 -524.4490 -524.4353 -523.2419 -523.1883 -394.2038 -284.3858 -283.4045 -281.1838 -281.1803 -281.1589 -280.9238 -280.3388 -279.2559 -279.2301 -279.1942 -219.3318 -218.0024 -184.3871 -163.6456 -163.5474 -163.4172 -162.3078 -162.1598 -162.1486 -134.1215 -134.1162 -134.0737 -34.1745 -32.7236 -32.4833 -31.5372 -31.4343 -29.2131 -25.4303 -24.4294 -24.2782 -23.6552 -23.3509 -22.6835 -21.9607 -21.0976 -20.7753 -19.9677 -19.7695 -18.0657 -17.9855 -17.3257 -16.9963 -16.9342 -16.6896 -16.2718 -16.0753 -15.8496 -15.4588 -15.4213 -15.2562 -14.7971 -14.7472 -14.5614 -14.4554 -13.9628 -13.8361 -13.5868 -13.4674 -13.2383 -13.1046 -13.0026 -12.8209 -12.7304 -12.4979 -12.4133 -11.9287 -11.7852 -11.5636 -11.2547 -11.2369 -10.8757 -10.7368 -10.4872 -10.2391 -9.9034 -9.3050 -9.1258 1.3627 2.2492 2.6834 2.7269 3.1392 3.3647 3.5712 3.8045 3.8411 4.1192 4.3353 4.4929 4.5795 4.7322 4.7561 4.9115 5.1564 5.1900 5.2827 5.4504 5.4941 5.6522 5.7268 5.7519 5.8469 5.8783 6.0672 6.1110 6.3040 6.3839 6.5106 6.6001 6.9099 7.0120 7.0921 7.4610 7.6117 7.7427 7.8617 7.9821 8.0665 8.1397 8.2338 8.4342 8.6234 8.7136 8.7683 8.9672 8.9834 9.1628 9.3036 9.3561 9.6391 9.7821 9.8057 10.0977 10.1226 10.2970 10.7614 10.9433 11.0146 11.1807 11.3422 11.4490 11.5838 11.7044 12.0424 12.1117 12.2819 12.5133 12.5721 12.7220 12.9037 12.9973 13.1758 13.3251 13.4448 13.5239 13.6419 13.7066 13.8207 13.8684 13.9834 14.0825 14.1256 14.2957 14.3664 14.4126 14.5697 14.6118 14.7411 14.7498 14.9204 14.9868 15.1593 15.2243 15.2333 15.3024 15.4334 15.5097 15.5512 15.7288 15.8484 15.9943 16.1312 16.2589 16.6551 16.7757 16.9017 16.9677 17.1055 17.2934 17.4160 17.5086 17.5810 17.7688 17.9661 18.1203 18.3435 18.5183 18.7019 18.9405 19.1301 19.2402 19.5684 19.9208 19.9660 20.0465 20.2979 20.4927 20.7612 20.9075 21.0823 21.2351 21.4733 21.7012 21.9369 22.1592 22.3122 22.5025 22.8899 22.9768 23.2514 23.3003 23.5511 23.7160 23.9015 24.0843 24.1821 24.4491 24.6974 24.8462 25.0580 25.1889 25.2656 25.4556 25.6681 25.8751 26.0802 26.1346 26.4988 26.7501 26.8753 27.0870 27.3086 27.5153 27.6780 27.7183 27.8264 27.9245 28.0003 28.2502 28.5191 28.6876 28.8560 29.0976 29.1531 29.3293 29.3979 29.7325 29.8281 30.0308 30.1230 30.2601 30.4230 30.6418 30.7020 30.7821 30.9852 31.3445 31.4141 31.4916 31.8795 31.9093 32.2981 32.4427 32.5225 32.7562 32.9267 33.1095 33.2755 33.4158 33.6629 33.8116 33.9950 34.1386 34.3375 34.4839 34.5688 34.7559 34.8986 35.0903 35.2248 35.4517 35.4979 35.6368 35.7314 35.9339 36.3517 36.6774 37.0421 37.2779 37.4681 37.7227 38.0572 38.1028 38.4315 38.5755 38.6410 39.0091 39.3829 39.7649 39.9562 40.2442 40.4534 40.5045 40.6365 40.7561 40.8133 40.9788 41.0579 41.2616 41.4406 41.4896 41.6139 41.7633 41.8436 42.0913 42.1155 42.3000 42.3967 42.4898 42.6960 42.8188 43.0655 43.1277 43.1751 43.2941 43.4392 43.4870 43.6302 43.7403 43.9233 43.9834 44.1702 44.5127 44.6046 44.7567 44.9692 44.9773 45.2484 45.2716 45.4312 45.5276 45.7750 45.8086 45.8847 45.9725 46.0607 46.1061 46.3800 46.6363 46.8230 46.9792 47.0687 47.1753 47.4540 47.5924 47.9487 48.0075 48.0421 48.4152 48.6400 49.0001 49.5312 49.7042 49.7899 49.9144 50.1154 50.2683 50.5642 51.2846 51.5119 51.6194 52.0200 52.4751 52.7037 52.9238 53.0701 53.4070 53.7731 54.1958 54.2197 54.4467 54.6688 54.8287 55.3390 55.4088 55.5993 55.8614 56.4092 56.4675 56.9386 57.0170 57.2253 57.5550 57.9235 58.0686 58.1991 58.4919 58.7078 58.9887 59.2207 59.3837 59.9058 59.9268 60.1905 60.4683 60.6292 60.8941 61.1975 62.0695 62.2135 62.4105 62.6651 62.7576 63.1414 63.3598 63.4187 64.3659 64.9014 65.0965 65.2247 65.4536 65.6660 66.4878 66.5474 66.7460 67.2177 67.3219 67.4055 67.9499 68.4678 68.6693 68.8212 68.9517 69.3076 69.7619 70.2782 70.4545 70.6648 70.8634 71.2230 71.3217 71.8560 71.9986 72.3748 72.6750 72.8454 73.0093 73.1059 73.2508 73.5093 73.7774 74.0056 74.0784 74.4120 74.6225 74.7152 75.0073 75.4437 75.6727 75.9826 76.3907 76.7263 77.2898 77.4030 77.6533 78.1522 78.2690 78.5399 78.9249 79.0430 79.1479 79.4253 79.5181 79.5515 79.8253 80.1102 80.2822 80.3155 80.5200 80.8650 80.9001 80.9829 81.1424 81.3448 81.3944 81.5769 81.6154 82.0162 82.2282 82.5382 82.6965 82.9542 83.0552 83.2063 83.5836 83.6298 83.7988 83.9380 84.0723 84.4799 84.6149 84.8745 85.0509 85.3931 85.4567 85.5413 85.8035 85.9405 86.0380 86.3113 86.4231 86.7205 86.8718 86.9375 87.0644 87.2928 87.4535 87.7156 87.8592 87.9187 88.2193 88.3233 88.3998 88.5405 88.5859 88.9484 89.1822 89.2616 89.7447 90.0958 90.2836 90.3823 90.4890 90.7951 90.8520 90.9996 91.3851 91.5544 91.7933 92.0071 92.3938 92.6336 92.7158 93.0308 93.1498 93.3278 93.4578 93.8672 94.0043 94.3311 94.4995 94.6101 94.8587 95.0973 95.2102 96.0458 96.2249 96.7171 97.0500 97.3210 97.4798 97.5124 97.7044 97.8613 98.0331 98.0897 98.3343 98.4232 98.7943 99.1837 99.3277 99.4839 99.7616 99.9207 99.9664 100.2061 100.4876 100.7227 100.9033 101.0841 101.3198 101.4492 101.6295 101.7858 102.0019 102.2423 102.5635 102.8110 103.0296 103.1963 103.3803 103.7240 103.9707 104.0700 104.6751 105.2300 105.3390 105.5284 105.6292 105.7587 106.1095 106.1860 106.5072 106.6529 106.7149 107.2435 107.5784 107.6062 107.7512 108.0141 108.1907 108.4872 108.5992 108.7793 108.9791 109.2141 109.9600 110.2018 110.3131 110.6195 110.7319 110.9673 111.0646 111.2932 111.4355 111.6977 111.7231 112.0553 112.1410 112.5957 112.7026 112.9633 113.0807 113.1950 113.4510 113.7585 113.8922 113.9967 114.0128 114.1290 114.4101 114.6917 114.8710 115.0055 115.3895 115.5439 115.7148 115.9378 116.0023 116.2015 117.1114 117.6339 117.7033 117.9696 118.2976 118.4759 118.6861 118.8710 119.1226 119.3158 119.7425 119.7916 120.0769 120.4421 121.0056 121.0900 121.4603 121.6540 121.8788 122.1915 122.5719 122.6625 122.8924 123.1383 123.1854 123.2965 124.0127 124.9194 125.6231 126.2074 126.4836 126.6344 126.8712 127.0782 127.3785 127.8277 128.1098 128.3866 128.6083 128.8410 129.3841 129.5008 129.9849 130.1187 131.1811 131.4167 132.3700 133.2463 133.3784 133.4637 133.5808 133.6661 133.9682 134.1597 134.3466 134.3863 134.6373 134.9505 135.0922 135.1431 135.5671 135.9264 136.5263 136.8741 137.2621 137.5403 137.9414 138.3297 138.6259 138.6998 139.4901 140.6424 141.2975 141.6996 141.9266 142.6599 142.7971 142.9876 143.1613 143.3067 143.4392 143.5694 143.7972 143.8978 144.1591 144.3668 144.4467 144.6330 145.0788 145.3871 145.7581 146.4700 146.9803 147.2396 147.4325 147.5205 147.8393 147.8517 148.1480 148.3044 148.3441 148.4682 148.4999 148.6381 148.7151 148.9031 149.1477 149.3539 149.8489 150.0483 150.2590 150.3697 150.6355 150.7948 150.8268 151.2108 151.4085 151.7354 152.0978 152.4142 152.7694 153.2337 153.2804 153.4906 153.8125 154.0907 154.2619 154.5290 154.9025 154.9665 155.2774 155.8793 155.9312 156.3309 156.4568 156.6434 156.7468 156.8941 157.3569 157.9839 158.1785 158.2036 158.4982 159.0106 159.3841 160.8956 161.4503 162.1217 162.5633 163.4164 163.7694 165.8794 166.3246 167.5866 167.7807 167.9320 169.0798 169.1655 169.9390 170.7340 172.8865 173.6516 174.3936 175.4318 176.9248 177.0734 178.0316 179.2077 180.7075 181.6865 182.1255 183.3312 183.5141 183.9250 185.3328 185.7178 186.0393 186.7181 186.9732 187.3914 187.7103 188.1362 188.7858 189.1013 189.2018 189.5302 190.4604 190.7978 191.2900 191.5638 192.8710 192.9803 194.7384 195.3004 195.5267 196.0556 196.5533 196.7422 197.1174 199.2152 201.2149 202.2129 206.1271 206.8414 210.8351 219.7897 230.0797 246.5045 247.6883 247.9638 255.9135 259.5980 261.2913 432.1243 524.2283 531.6237 634.7161 636.1268 637.1339 637.3336 638.4535 646.3311 646.5598 646.7351 646.8727 648.7595 900.8668 1198.0780 1199.3206 1201.9886 1204.7942 1208.5168 -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 S S P O O O O O N 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 -0.142213 -0.450031 0.618662 -0.351147 -0.350278 -0.297731 -0.452830 -0.496553 -0.121045 -0.058499 0.300376 0.041027 0.054110 -0.177887 0.528572 -0.260015 -0.241527 0.035616 -0.250856 0.159819 0.121792 0.097160 0.112825 0.088346 0.100875 0.121344 0.111820 0.129806 0.094992 0.081787 0.107486 0.075249 0.095399 0.089627 0.095888 0.110577 0.089226 0.089180 0.099050 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 S S P O O O O O N 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 16.1422 16.4500 14.3813 8.3511 8.3503 8.2977 8.4528 8.4966 7.1210 6.0585 5.6996 5.9590 5.9459 6.1779 5.4714 6.2600 6.2415 5.9644 6.2509 0.8402 0.8782 0.9028 0.8872 0.9117 0.8991 0.8787 0.8882 0.8702 0.9050 0.9182 0.8925 0.9248 0.9046 0.9104 0.9041 0.8894 0.9108 0.9108 0.9009 16.0000 16.0000 15.0000 8.0000 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 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 -0.1422 -0.4500 0.6187 -0.3511 -0.3503 -0.2977 -0.4528 -0.4966 -0.1210 -0.0585 0.3004 0.0410 0.0541 -0.1779 0.5286 -0.2600 -0.2415 0.0356 -0.2509 0.1598 0.1218 0.0972 0.1128 0.0883 0.1009 0.1213 0.1118 0.1298 0.0950 0.0818 0.1075 0.0752 0.0954 0.0896 0.0959 0.1106 0.0892 0.0892 0.0991 2.2980 2.0106 5.4564 2.0919 2.0803 2.1369 2.0408 1.9986 3.2188 3.8252 4.1474 3.8259 3.8280 3.8571 4.2230 3.9066 3.9676 3.8471 3.9154 1.0096 1.0411 1.0136 0.9922 1.0099 0.9941 0.9949 1.0239 0.9948 1.0013 1.0137 1.0112 1.0193 1.0064 1.0042 1.0085 0.9952 1.0138 1.0045 1.0060 2.2980 2.0106 5.4564 2.0919 2.0803 2.1369 2.0408 1.9986 3.2188 3.8252 4.1474 3.8259 3.8280 3.8571 4.2230 3.9066 3.9676 3.8471 3.9154 1.0096 1.0411 1.0136 0.9922 1.0099 0.9941 0.9949 1.0239 0.9948 1.0013 1.0137 1.0112 1.0193 1.0064 1.0042 1.0085 0.9952 1.0138 1.0045 1.0060 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1401 0.9401 1.8143 1.1815 1.1821 0.8542 0.8284 1.2117 0.8581 1.9234 1.8251 1.1526 0.8879 1.1446 0.9659 0.9421 0.9796 0.9507 0.9983 0.9774 0.9840 0.9771 0.9753 0.9750 0.9787 0.9792 0.9886 0.9838 0.9841 0.9855 0.9873 0.9916 0.9606 0.9954 0.9802 0.9908 0.9857 0.9821 0 2 0 9 1 2 2 3 2 4 3 11 4 12 5 14 5 17 6 10 7 14 8 10 8 13 8 14 9 10 9 19 9 20 11 15 11 21 11 22 12 16 12 23 12 24 13 25 13 26 13 27 15 28 15 29 15 30 16 31 16 32 16 33 17 18 17 34 17 35 18 36 18 37 18 38 -0.019591565 -1962.006552875782 17.55044 -14.25580 3.29464 -5.13633 4.33615 -0.80018 -7.62234 6.27232 -1.35002 3.64932 9.27583