Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S N N N N N 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 H 1 2 2 2 2 2 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 4 234.2161999999999 AuxInfo=1/0/N:16,9,10,11,17,15,7,8,13,12,14,5,2,3,6,4,1/E:(2,3)/CRV:9.3,10.3,11.3,14.2,15.2,16.2/rA:38nSNN2N2NN2CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s8;s2s3s4;s3s5s6;s1s4s6;s5;s15;s1;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.5495,2.5614,.0311;1.8579,.4074,.4866;.0699,-.9631,.0139;-.1846,1.3806,.2644;-1.7699,-2.2194,-.4675;-2.0676,.0385,-.2154;3.813,-.62,-.606;2.8433,-.6481,.5886;4.8521,-1.7335,-.5054;3.0621,-.7231,-1.9297;3.5482,-.5422,1.9381;.5467,.2512,.246;-1.2447,-1.011,-.2131;-1.4644,1.1908,.0289;-3.1832,-2.4696,-.6312;-3.9473,-2.532,.6834;-1.4291,3.9122,.4426;4.3436,.3414,-.5845;2.2885,-1.5878,.5529;5.4835,-1.7521,-1.3943;5.5126,-1.6173,.3532;4.3714,-2.7118,-.4279;2.4883,-1.6501,-1.9838;2.3667,.1025,-2.0732;3.7589,-.714,-2.7689;4.1566,.3637,2.0013;2.8184,-.5146,2.7466;4.2055,-1.3912,2.1181;2.1461,1.3563,.6617;-1.1356,-2.994,-.3825;-3.6027,-1.6905,-1.2666;-3.2837,-3.4107,-1.174;-5.0027,-2.7381,.502;-3.5599,-3.3175,1.3331;-3.8768,-1.5821,1.2111;-.9628,3.7562,1.4118;-2.0391,4.8131,.4791;-.6568,4.0322,-.3123; 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 1066 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 832 ENuc 1382.1771532287 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 6.469e-05 Time for diagonalization 0.313 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.959 sec Total time needed 1.355 sec 16 7 7 7 7 7 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 1 234.2161999999999 AuxInfo=1/0/N:16,9,10,11,17,15,7,8,13,12,14,5,2,3,6,4,1/E:(2,3)/CRV:9.3,10.3,11.3,14.2,15.2,16.2/rA:38nSNN2N2NN2CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s8;s2s3s4;s3s5s6;s1s4s6;s5;s15;s1;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.5495,2.5614,.0311;1.8579,.4074,.4866;.0699,-.9631,.0139;-.1846,1.3806,.2644;-1.7699,-2.2194,-.4675;-2.0676,.0385,-.2154;3.813,-.62,-.606;2.8433,-.6481,.5886;4.8521,-1.7335,-.5054;3.0621,-.7231,-1.9297;3.5482,-.5422,1.9381;.5467,.2512,.246;-1.2447,-1.011,-.2131;-1.4644,1.1908,.0289;-3.1832,-2.4696,-.6312;-3.9473,-2.532,.6834;-1.4291,3.9122,.4426;4.3436,.3414,-.5845;2.2885,-1.5878,.5529;5.4835,-1.7521,-1.3943;5.5126,-1.6173,.3532;4.3714,-2.7118,-.4279;2.4883,-1.6501,-1.9838;2.3667,.1025,-2.0732;3.7589,-.714,-2.7689;4.1566,.3637,2.0013;2.8184,-.5146,2.7466;4.2055,-1.3912,2.1181;2.1461,1.3563,.6617;-1.1356,-2.994,-.3825;-3.6027,-1.6905,-1.2666;-3.2837,-3.4107,-1.174;-5.0027,-2.7381,.502;-3.5599,-3.3175,1.3331;-3.8768,-1.5821,1.2111;-.9628,3.7562,1.4118;-2.0391,4.8131,.4791;-.6568,4.0322,-.3123; 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 5 234.2161999999999 AuxInfo=1/0/N:16,9,10,11,17,15,7,8,13,12,14,5,2,3,6,4,1/E:(2,3)/CRV:9.3,10.3,11.3,14.2,15.2,16.2/rA:38nSNN2N2NN2CCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s8;s2s3s4;s3s5s6;s1s4s6;s5;s15;s1;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s5;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.5495,2.5614,.0311;1.8579,.4074,.4866;.0699,-.9631,.0139;-.1846,1.3806,.2644;-1.7699,-2.2194,-.4675;-2.0676,.0385,-.2154;3.813,-.62,-.606;2.8433,-.6481,.5886;4.8521,-1.7335,-.5054;3.0621,-.7231,-1.9297;3.5482,-.5422,1.9381;.5467,.2512,.246;-1.2447,-1.011,-.2131;-1.4644,1.1908,.0289;-3.1832,-2.4696,-.6312;-3.9473,-2.532,.6834;-1.4291,3.9122,.4426;4.3436,.3414,-.5845;2.2885,-1.5878,.5529;5.4835,-1.7521,-1.3943;5.5126,-1.6173,.3532;4.3714,-2.7118,-.4279;2.4883,-1.6501,-1.9838;2.3667,.1025,-2.0732;3.7589,-.714,-2.7689;4.1566,.3637,2.0013;2.8184,-.5146,2.7466;4.2055,-1.3912,2.1181;2.1461,1.3563,.6617;-1.1356,-2.994,-.3825;-3.6027,-1.6905,-1.2666;-3.2837,-3.4107,-1.174;-5.0027,-2.7381,.502;-3.5599,-3.3175,1.3331;-3.8768,-1.5821,1.2111;-.9628,3.7562,1.4118;-2.0391,4.8131,.4791;-.6568,4.0322,-.3123; -1103.90791572 1382.17715323 -2486.08506895 -4252.52183032 1766.43676137 -2203.96529052 1100.05737480 2.00350031 68.999921988222 68.999921988222 137.999843976445 -89.138565729213 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.3480 -392.8949 -392.8915 -391.8295 -391.7745 -391.7341 -282.4747 -282.4127 -282.1756 -280.6552 -280.4812 -280.0607 -279.7924 -279.4541 -279.3304 -279.1987 -279.1128 -218.8749 -163.1995 -163.0811 -162.9653 -31.2928 -29.5599 -28.6785 -27.1509 -26.7093 -25.1678 -24.5315 -23.6724 -23.3443 -21.8450 -21.6551 -21.0524 -20.5347 -19.5593 -19.4276 -18.9107 -17.8113 -17.2963 -16.4496 -15.8982 -15.8058 -15.1329 -15.0922 -14.8707 -14.6293 -14.4270 -14.2362 -14.0861 -13.8469 -13.4104 -13.2766 -13.1958 -13.0116 -12.8475 -12.6078 -12.4418 -12.3094 -11.9901 -11.9215 -11.7391 -11.4984 -11.3763 -11.2196 -9.6960 -9.5040 -8.9372 -8.6963 -8.5404 1.7928 2.3897 2.9155 3.1094 3.2347 3.5840 3.8881 4.0111 4.1388 4.5652 4.5979 4.7626 4.8109 4.9348 5.0612 5.1465 5.3381 5.4527 5.4550 5.5948 5.6310 5.7059 5.8757 5.9870 6.0721 6.3211 6.4576 6.6220 6.7110 6.9072 6.9744 7.1644 7.4664 7.6653 7.7515 7.9097 8.1860 8.2744 8.3870 8.4689 8.5891 8.7585 8.8731 8.8880 8.9622 9.4996 9.5218 9.6047 9.8918 10.0458 10.2647 10.4394 10.4679 10.6896 11.0509 11.0626 11.1930 11.3963 11.4466 11.5594 11.8301 12.0010 12.1796 12.3272 12.4142 12.5280 12.7220 12.8290 13.0086 13.1796 13.2446 13.4100 13.4554 13.4939 13.7216 13.8447 13.9541 13.9994 14.1571 14.2330 14.2967 14.3389 14.4986 14.5394 14.6178 14.7390 14.8366 14.9192 15.0302 15.1567 15.2130 15.3077 15.4814 15.5345 15.6335 15.7996 15.8471 16.0930 16.3954 16.4059 16.6402 16.9840 17.1393 17.3381 17.3811 17.6265 17.7663 17.9432 18.2488 18.2700 18.5139 18.7908 19.0376 19.0709 19.1295 19.6518 19.7534 19.8692 20.0501 20.1408 20.3452 20.5907 20.8797 21.1997 21.3224 21.3804 21.5774 21.6962 21.9702 22.0459 22.6179 22.6758 22.7764 23.0591 23.2289 23.5013 23.5773 23.6635 24.0695 24.1323 24.4912 24.7410 24.8859 25.3239 25.6358 25.7257 25.8728 26.1415 26.3326 26.8489 26.9030 26.9909 27.1301 27.2573 27.5767 27.8407 28.0346 28.1272 28.2506 28.3354 28.4281 28.5750 28.7810 28.8547 29.0355 29.1730 29.2855 29.7263 29.8685 30.0890 30.2349 30.3020 30.5515 30.6394 30.7553 30.9410 31.3204 31.5159 31.5635 31.9007 31.9313 31.9828 32.3963 32.5333 32.7214 33.0707 33.1697 33.3485 33.4200 33.6651 34.0974 34.2068 34.3302 34.6101 34.8547 35.1807 35.3381 35.4053 35.5987 35.8545 36.2275 36.5686 36.7496 36.9094 37.0831 37.3174 37.5369 37.7785 37.9757 38.3192 38.5878 38.6989 38.7475 38.9074 39.3345 39.5281 39.7903 40.0674 40.1363 40.4524 40.5143 40.6744 40.9136 41.0115 41.0688 41.2415 41.4084 41.5453 41.5892 41.7642 41.8814 41.9623 42.0684 42.3242 42.3360 42.5434 42.7304 42.9098 43.0463 43.1173 43.3169 43.3559 43.5248 43.7958 43.9742 44.0469 44.2416 44.2877 44.5682 44.7754 44.8435 44.9762 45.0551 45.2641 45.5276 45.6742 45.8609 45.8889 45.9223 46.1144 46.4473 46.5923 46.7321 47.0400 47.2954 47.3566 47.6894 47.8030 48.0587 48.1231 48.4891 48.6731 48.7439 49.0759 49.2854 49.5630 49.7275 50.0298 50.2157 50.4582 50.8692 51.6629 51.7131 51.8409 51.9997 52.1243 52.5214 52.8282 53.0416 53.1711 53.3867 53.8030 54.0156 54.8065 55.3743 55.5226 56.4199 56.4520 56.7975 57.1954 57.8201 58.2048 58.8103 58.9989 59.1236 59.3082 59.8128 60.0853 60.2103 60.4065 60.5367 60.9468 61.0437 61.8832 62.1427 62.3244 63.0109 63.2150 63.3787 63.5678 63.9437 64.2634 64.2838 64.6998 65.1984 65.6934 66.1428 66.6004 67.2119 67.8263 67.9268 68.3500 68.6421 68.7083 68.9203 69.6726 70.3762 70.4936 70.6464 70.8509 71.2460 71.3573 71.8341 72.0595 72.1214 72.3897 72.6049 72.8606 72.9317 73.0806 73.3631 73.8111 74.1605 74.3066 74.9446 75.2988 75.8654 76.1654 76.4065 76.7930 77.0180 77.5379 77.7758 77.9576 78.3074 78.4925 78.9769 79.0329 79.1679 79.4770 79.5683 79.6151 79.7785 79.9228 80.2148 80.6120 80.6770 81.0729 81.1606 81.4491 81.5375 81.6780 81.8160 81.9918 82.3029 82.4149 82.6221 82.7166 83.0181 83.0817 83.2089 83.5255 83.8866 84.1061 84.1919 84.5484 84.6599 84.6990 84.8834 85.1911 85.2211 85.4830 85.5542 85.5882 85.6740 85.8353 86.0261 86.2494 86.5524 86.6742 86.7772 86.9137 87.0034 87.2390 87.3916 87.7190 87.9491 88.1080 88.2471 88.3748 88.5233 88.6702 88.8653 89.0846 89.2549 89.4078 89.5549 89.6973 89.7551 90.2166 90.2320 90.5127 90.7450 91.0913 91.1697 91.2861 91.4985 91.8247 92.1183 92.4204 92.9245 93.0059 93.2449 93.4150 93.5780 93.7782 93.8924 93.9424 94.2856 94.4268 94.5851 94.7634 95.1333 95.2559 95.7381 95.8414 96.0603 96.4031 96.5517 96.6636 96.9654 97.4955 97.6262 97.8148 97.9707 98.0589 98.2296 98.3731 98.3903 98.8117 99.1222 99.1787 99.3651 99.4193 99.6397 99.7927 100.2424 100.2565 100.4541 100.5032 100.6775 100.9574 101.0845 101.3936 101.7319 101.9951 102.2501 102.2644 102.5250 102.7477 102.9558 103.0475 103.3317 103.6588 103.9131 104.0360 104.4545 104.6046 104.8586 105.0867 105.4927 105.8375 106.1019 106.2060 106.4015 106.6719 106.7659 106.9741 107.1368 107.4778 107.5549 107.6084 108.1883 108.3259 108.4616 108.5916 108.7753 109.1093 109.1489 109.1999 109.3148 109.6447 109.6874 110.0521 110.2328 110.4898 110.8588 111.0809 111.2364 111.3556 111.5123 111.6631 111.7984 112.0960 112.4705 112.6306 112.7050 112.8788 112.9720 113.0827 113.2107 113.3935 113.4985 113.7645 114.1562 114.2090 114.3033 114.5567 114.8338 114.9116 115.0921 115.3730 115.7577 115.8418 115.8588 115.9709 116.2883 116.4912 116.7165 117.0593 117.1322 117.3610 117.5635 117.9039 117.9544 118.3207 118.6619 119.1179 119.1957 119.5729 119.7908 119.9058 120.0108 120.4765 120.7001 120.7166 120.8532 121.3517 121.6851 121.8707 122.0587 122.2332 122.7202 122.9033 123.1740 123.4808 123.9713 124.2008 124.2740 124.9061 125.0415 125.5018 126.6301 126.8875 127.0058 127.2604 127.3188 127.6453 127.6849 128.0070 128.1058 128.6549 128.8412 129.1584 129.3010 129.5366 130.2174 130.5159 130.5725 130.7477 131.1106 131.3055 131.4817 131.6903 132.0813 132.4425 132.6119 133.1828 133.3552 133.4103 133.9113 134.0719 134.3233 134.4629 134.8246 135.5675 135.6568 135.7172 136.4425 136.7513 136.8804 137.4489 137.8441 138.4186 138.6563 138.9224 139.2841 139.6533 139.8728 140.2433 140.2870 140.5205 140.7334 140.9823 141.1529 141.4476 141.5649 141.9113 142.2129 142.4128 142.5042 142.7575 143.0650 143.1916 143.5622 143.6860 143.8992 144.2890 144.5125 144.7057 144.9345 145.4410 145.5030 145.7569 146.1491 146.3060 146.5361 146.7204 147.0624 147.4965 147.6395 147.7298 147.8918 148.0348 148.4163 148.4797 148.6173 148.8038 148.8706 149.2974 149.4761 149.5879 149.9419 150.3710 150.4045 150.6690 151.0134 151.1629 151.4410 152.0272 152.1589 152.6212 152.7906 152.9255 153.2493 153.5539 153.7282 153.9203 154.1659 154.5254 154.5944 154.7036 154.8806 155.1363 155.3938 155.7208 156.0764 156.3090 156.4197 156.6994 157.1633 157.4818 157.8765 158.2242 158.4562 158.7322 158.8688 158.9917 159.1926 159.8852 160.1383 160.5033 160.6917 160.9633 161.4065 162.4781 164.2615 165.2008 167.4511 167.8503 172.0356 173.0350 174.2291 177.1633 179.9777 181.7902 187.3980 187.5990 187.6648 189.8331 191.3201 193.4781 201.4422 245.8242 258.8924 262.6398 549.0328 631.0714 634.0400 636.6364 640.4421 640.6085 641.7568 643.1588 645.6700 646.3617 647.6078 648.8619 885.3789 887.2530 894.7105 905.8611 910.7728 -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 S N N N N N 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 H -0.014550 -0.203858 -0.419921 -0.422231 -0.219797 -0.391831 0.045706 0.082329 -0.286567 -0.260982 -0.282244 0.374955 0.392968 0.220476 0.005689 -0.240783 -0.264681 0.024079 0.069668 0.083818 0.086765 0.084125 0.082933 0.087546 0.085565 0.079643 0.102141 0.084395 0.134194 0.139601 0.084308 0.079113 0.076895 0.067311 0.097082 0.111402 0.113122 0.111618 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 S N N N N N 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 H 16.0145 7.2039 7.4199 7.4222 7.2198 7.3918 5.9543 5.9177 6.2866 6.2610 6.2822 5.6250 5.6070 5.7795 5.9943 6.2408 6.2647 0.9759 0.9303 0.9162 0.9132 0.9159 0.9171 0.9125 0.9144 0.9204 0.8979 0.9156 0.8658 0.8604 0.9157 0.9209 0.9231 0.9327 0.9029 0.8886 0.8869 0.8884 16.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 -0.0145 -0.2039 -0.4199 -0.4222 -0.2198 -0.3918 0.0457 0.0823 -0.2866 -0.2610 -0.2822 0.3750 0.3930 0.2205 0.0057 -0.2408 -0.2647 0.0241 0.0697 0.0838 0.0868 0.0841 0.0829 0.0875 0.0856 0.0796 0.1021 0.0844 0.1342 0.1396 0.0843 0.0791 0.0769 0.0673 0.0971 0.1114 0.1131 0.1116 2.4143 3.1640 2.9660 2.9741 3.1816 2.9479 3.8494 3.8281 3.9474 3.9256 3.9654 4.2237 4.1930 4.2757 3.8773 3.9011 3.9750 1.0227 1.0504 1.0094 1.0044 1.0023 1.0100 1.0155 1.0072 1.0026 1.0097 1.0039 1.0478 1.0407 1.0210 0.9970 1.0112 1.0096 1.0136 1.0097 1.0062 1.0096 2.4143 3.1640 2.9660 2.9741 3.1816 2.9479 3.8494 3.8281 3.9474 3.9256 3.9654 4.2237 4.1930 4.2757 3.8773 3.9011 3.9750 1.0227 1.0504 1.0094 1.0044 1.0023 1.0100 1.0155 1.0072 1.0026 1.0097 1.0039 1.0478 1.0407 1.0210 0.9970 1.0112 1.0096 1.0136 1.0097 1.0062 1.0096 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.2421 1.0476 0.8764 1.2575 0.9738 1.4199 1.4231 1.3898 1.4562 1.2537 0.9222 0.9808 1.3571 1.4531 0.9728 0.9430 0.9464 0.9916 0.9551 0.9879 0.9983 0.9972 0.9836 0.9843 0.9923 0.9984 0.9810 1.0017 0.9983 0.9443 0.9902 0.9936 0.9897 0.9909 0.9911 0.9770 0.9714 0.9773 0 13 0 16 1 7 1 11 1 28 2 11 2 12 3 11 3 13 4 12 4 14 4 29 5 12 5 13 6 7 6 8 6 9 6 17 7 10 7 18 8 19 8 20 8 21 9 22 9 23 9 24 10 25 10 26 10 27 14 15 14 30 14 31 15 32 15 33 15 34 16 35 16 36 16 37 -0.015606013 -1103.923521736318 18.83055 -17.89057 0.93998 -11.49252 11.01176 -0.48076 0.65792 -0.44039 0.21752 1.07797 2.73998