Orca 5.0.2 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 S P 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 2 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 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.3338,.0341,1.9593;-2.2042,-.0548,.0407;-.6782,.0108,-.5463;3.8331,.3794,-.3276;-2.6759,-1.413,-.6681;3.2128,-1.6532,.3686;-2.9932,1.1265,-.7755;5.2358,.0616,-.2009;-3.1473,2.5002,-.3115;.4281,-.6878,-.1549;5.6854,.2167,1.239;5.9646,1.0021,-1.1366;-4.4923,3.0636,-.7224;1.5822,-.0143,-.2808;2.924,-.5468,-.0325;.2218,-2.0924,.2814;-3.9896,-1.9227,-.4268;5.3962,-.9682,-.5292;-2.3392,3.1273,-.6974;-3.0594,2.5017,.7744;-3.0263,1.0169,-1.7834;5.5372,1.2393,1.5906;6.7494,-.0113,1.3147;5.1587,-.4598,1.9116;7.0325,.7843,-1.1149;5.8308,2.0452,-.8444;5.6252,.8852,-2.1666;-4.6048,3.0827,-1.808;-5.3094,2.4738,-.3056;-4.5959,4.088,-.3631;1.5328,1.0111,-.6265;-.2403,-2.6726,-.519;-.4419,-2.1373,1.1471;1.1577,-2.5654,.5511;-4.0655,-2.8629,-.9678;-4.1531,-2.1084,.6356;-4.7537,-1.2363,-.7943; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1559.9429835270 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 4.085e-05 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.419 sec 16 15 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.3338,.0341,1.9593;-2.2042,-.0548,.0407;-.6782,.0108,-.5463;3.8331,.3794,-.3276;-2.6759,-1.413,-.6681;3.2128,-1.6532,.3686;-2.9932,1.1265,-.7755;5.2358,.0616,-.2009;-3.1473,2.5002,-.3115;.4281,-.6878,-.1549;5.6854,.2167,1.239;5.9646,1.0021,-1.1366;-4.4923,3.0636,-.7224;1.5822,-.0143,-.2808;2.924,-.5468,-.0325;.2218,-2.0924,.2814;-3.9896,-1.9227,-.4268;5.3962,-.9682,-.5292;-2.3392,3.1273,-.6974;-3.0594,2.5017,.7744;-3.0263,1.0169,-1.7834;5.5372,1.2393,1.5906;6.7494,-.0113,1.3147;5.1587,-.4598,1.9116;7.0325,.7843,-1.1149;5.8308,2.0452,-.8444;5.6252,.8852,-2.1666;-4.6048,3.0827,-1.808;-5.3094,2.4738,-.3056;-4.5959,4.088,-.3631;1.5328,1.0111,-.6265;-.2403,-2.6726,-.519;-.4419,-2.1373,1.1471;1.1577,-2.5654,.5511;-4.0656,-2.8629,-.9678;-4.1531,-2.1084,.6356;-4.7537,-1.2363,-.7943; 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" 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.3338,.0341,1.9593;-2.2042,-.0548,.0407;-.6782,.0108,-.5463;3.8331,.3794,-.3276;-2.6759,-1.413,-.6681;3.2128,-1.6532,.3686;-2.9932,1.1265,-.7755;5.2358,.0616,-.2009;-3.1473,2.5002,-.3115;.4281,-.6878,-.1549;5.6854,.2167,1.239;5.9646,1.0021,-1.1366;-4.4923,3.0636,-.7224;1.5822,-.0143,-.2808;2.924,-.5468,-.0325;.2218,-2.0924,.2814;-3.9896,-1.9227,-.4268;5.3962,-.9682,-.5292;-2.3392,3.1273,-.6974;-3.0594,2.5017,.7744;-3.0263,1.0169,-1.7834;5.5372,1.2393,1.5906;6.7494,-.0113,1.3147;5.1587,-.4598,1.9116;7.0325,.7843,-1.1149;5.8308,2.0452,-.8444;5.6252,.8852,-2.1666;-4.6048,3.0827,-1.808;-5.3094,2.4738,-.3056;-4.5959,4.088,-.3631;1.5328,1.0111,-.6265;-.2403,-2.6726,-.519;-.4419,-2.1373,1.1471;1.1577,-2.5654,.5511;-4.0655,-2.8629,-.9678;-4.1531,-2.1084,.6356;-4.7537,-1.2363,-.7943; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2224 GEPOL Volume 2014.0140 GEPOL Surface-area 1171.4731 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.53008769 1559.94298353 -3048.47307121 -5145.51386824 2097.04079703 -0.02468426 -2972.26830007 1483.73821238 2.00322960 75.000016129230 75.000016129230 150.000032258459 -107.351700645021 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.2828 -2103.1500 -524.7527 -524.4660 -524.4247 -522.8691 -392.8219 -283.3181 -282.3271 -281.2019 -280.9910 -280.4619 -279.6683 -279.4788 -279.1991 -279.1889 -279.1602 -217.8719 -184.3949 -162.1799 -162.0248 -162.0203 -134.1507 -134.1207 -134.0760 -33.4118 -33.0733 -31.8740 -30.8828 -28.2459 -25.4069 -24.7701 -23.7969 -22.9719 -22.7442 -22.2041 -21.8572 -21.0186 -20.0645 -19.5288 -18.1218 -17.9066 -17.2603 -16.7735 -16.6767 -16.1161 -15.9397 -15.7645 -15.6054 -15.3617 -15.2264 -14.7723 -14.6534 -14.5126 -13.8547 -13.7677 -13.4234 -13.3486 -13.0501 -13.0398 -12.8164 -12.7423 -12.6342 -12.2625 -12.2061 -11.9979 -11.9871 -11.5648 -11.2309 -10.8467 -10.3433 -10.1901 -9.4949 -9.2881 -9.0524 0.9111 3.0457 3.4520 3.4989 3.5981 3.9238 3.9414 4.2033 4.2609 4.5084 4.5598 4.7065 4.8489 4.9560 5.1094 5.1559 5.2603 5.4587 5.4941 5.5650 5.7198 5.7759 5.9676 6.0307 6.0893 6.3534 6.4036 6.5100 6.5689 6.7469 6.8655 7.1015 7.1861 7.3541 7.5053 7.7007 7.8031 8.0235 8.1316 8.2925 8.4324 8.6357 8.7301 8.8668 8.9599 9.1392 9.2765 9.4623 9.4926 9.8237 9.9967 10.3115 10.4223 10.6552 10.8080 10.9667 11.1819 11.3645 11.6040 11.6651 11.7695 11.9201 12.0133 12.3438 12.6000 12.6228 12.8168 12.9281 13.0330 13.2855 13.3090 13.4915 13.5564 13.6748 13.7909 13.8638 14.0211 14.0653 14.2564 14.3063 14.4000 14.5560 14.6599 14.7597 14.8569 14.9481 14.9596 15.1087 15.1623 15.1990 15.2789 15.4767 15.5443 15.5584 15.7312 15.8182 15.9596 16.1327 16.3657 16.5210 16.6052 16.9380 17.0263 17.2503 17.4404 17.7520 17.8692 18.1576 18.3123 18.4444 18.5502 18.6455 19.0167 19.3309 19.4222 19.7341 19.8376 20.0430 20.1428 20.2362 20.5735 20.6638 20.8843 21.2857 21.6653 21.7579 22.1937 22.4769 22.5944 22.7083 23.0974 23.1907 23.2789 23.5428 23.6822 23.9516 24.2343 24.5123 24.7638 24.8856 25.0537 25.3025 25.4596 25.5835 25.7901 25.9239 26.3002 26.4289 26.5843 26.8272 26.8901 27.1864 27.3406 27.3879 27.6438 27.8298 27.9561 28.0186 28.2616 28.3582 28.5111 28.6825 28.7342 28.8387 29.1216 29.2115 29.3882 29.5744 29.7761 29.8854 30.0622 30.5067 30.7079 30.9686 31.0180 31.3416 31.5276 31.7749 31.8766 32.0072 32.1240 32.1760 32.5895 32.7383 32.8645 33.0879 33.1967 33.3443 33.5112 33.8830 34.0705 34.4041 34.5723 34.7237 34.9760 35.0896 35.1886 35.5033 35.7216 35.9230 36.5599 36.6862 36.8084 37.0134 37.0389 37.5235 37.6968 37.8224 38.2088 38.4499 38.6015 38.8753 39.1363 39.3762 39.5433 39.7733 39.9895 40.1719 40.4489 40.7044 40.7891 40.9290 41.0265 41.1218 41.2274 41.3292 41.5326 41.5535 41.6605 41.7791 41.9631 42.2275 42.3247 42.3761 42.4357 42.5387 42.7219 42.9540 43.0468 43.0824 43.1779 43.4622 43.5071 43.8297 44.0495 44.2903 44.3838 44.4341 44.5576 44.6091 44.9195 44.9674 45.2849 45.3886 45.6642 45.7946 46.0001 46.1830 46.3030 46.3912 46.7889 46.8711 47.0458 47.2902 47.6094 47.8120 47.8451 48.1830 48.3622 48.5372 48.8940 49.0236 49.3022 49.3362 50.0451 50.2395 50.4799 50.6893 51.2677 51.8186 52.3511 52.4653 52.7624 53.3031 53.5301 53.9547 54.3197 54.4804 54.8601 55.1428 55.5634 55.9184 56.0304 56.5324 56.7297 57.0722 57.1601 57.5633 57.7083 58.1072 58.3302 58.6318 58.8137 59.1676 59.4266 59.6183 60.0106 60.6507 60.8761 61.3098 61.3219 61.6499 62.1520 62.2719 62.4338 62.6945 63.0000 63.0703 63.3538 63.9365 64.0223 64.5355 64.9085 65.5040 65.9061 66.0684 66.2817 66.8065 68.0256 68.6276 68.8000 68.9868 69.1153 69.2788 70.0378 70.1132 70.4501 70.8768 70.9873 71.1695 71.7203 71.8501 71.9087 72.1058 72.1347 72.3513 72.5963 72.6844 73.3584 73.4582 73.7849 73.9992 74.3625 74.5565 74.8935 75.1162 75.4683 76.2760 76.3599 76.6693 77.1531 77.4218 77.6671 77.9487 78.2734 78.5419 78.7007 78.8924 78.9503 79.0626 79.2867 79.4524 79.5460 79.6561 79.7858 80.2659 80.5195 80.6723 80.8375 80.8791 80.9938 81.1660 81.3405 81.7854 81.9555 82.1107 82.3240 82.5202 82.8604 82.9193 83.1230 83.3751 83.6173 83.7621 83.9116 84.2180 84.4190 84.4780 84.7513 84.8703 85.1081 85.3321 85.3672 85.4122 85.5556 85.8213 85.9829 86.1916 86.4843 86.5988 87.0919 87.1478 87.3449 87.6900 87.7300 87.9372 88.0411 88.2923 88.5868 88.7525 88.8433 88.9171 89.3356 89.7914 89.9567 90.0703 90.2814 90.3930 90.5827 90.7135 90.9505 91.0551 91.4249 91.7486 92.0668 92.8714 92.9589 93.0788 93.1016 93.2740 93.6000 93.7933 93.9152 94.1180 94.1796 94.5880 95.1441 95.4339 95.6501 95.7266 96.2573 96.6725 96.8217 96.9978 97.1851 97.2746 97.5258 97.6604 97.7223 97.9441 98.2469 98.2856 98.3914 98.8615 98.9357 99.0585 99.4402 99.6874 99.9374 99.9495 100.2316 100.5113 100.6083 100.8978 101.0100 101.1610 101.2892 101.5364 101.6722 101.8628 102.1044 102.3190 102.4283 102.7838 102.9487 103.4574 103.6255 103.9452 104.7582 104.9044 105.3510 105.4132 105.5646 106.0275 106.3365 106.7994 106.9868 107.1804 107.2186 107.5483 107.6874 107.7933 107.9081 108.1568 108.5431 108.8444 109.0304 109.1878 109.7097 109.9006 110.1016 110.3489 110.5056 110.7339 110.8315 111.3864 111.4620 111.6863 111.8506 112.0837 112.3286 112.4554 112.7793 112.9564 113.1803 113.1956 113.2689 113.3994 113.4922 113.6532 114.0940 114.2400 114.4491 114.5020 114.7273 114.8577 115.2673 115.4425 115.5305 115.5617 115.8374 116.2598 116.3943 116.6241 116.7233 117.0440 117.2878 117.5002 117.5388 118.0312 118.5624 118.8200 118.9643 119.1162 119.4685 119.7137 120.2328 120.5540 120.6731 120.8823 121.2155 121.3755 121.5739 121.9474 122.2378 122.7790 123.2207 123.8273 124.5519 124.8773 125.0781 125.5612 125.7648 125.8592 126.5451 126.6158 126.8524 126.9567 127.1009 127.7062 128.0787 128.4626 128.7538 128.8780 129.2029 130.3180 130.5989 131.1943 131.3545 131.5504 132.1023 132.5206 132.7469 132.7991 132.9168 133.0001 133.7114 134.1210 134.2897 134.3276 134.7373 135.7437 136.2562 136.4103 136.5426 136.8545 137.2734 137.4368 137.6169 137.9269 138.6231 139.1413 139.4477 139.5730 139.9879 140.2888 140.9371 141.2198 141.9439 142.2500 142.4148 142.4661 143.3041 143.5724 143.6251 143.8355 144.0498 144.3680 144.8417 145.1323 145.4289 145.5398 145.7202 146.1527 146.4363 146.5587 147.0635 147.2916 147.5577 147.5900 147.8323 147.8874 148.2327 148.4298 148.6397 148.7137 148.9093 148.9279 149.3202 149.4333 149.5295 149.9290 150.2637 150.8441 151.2229 151.6569 151.8465 152.2135 152.4096 152.5320 152.8459 153.0526 153.1683 153.3948 153.6024 154.0029 154.3536 154.5959 154.8292 155.2468 155.3675 155.6317 155.7014 156.4532 156.7651 156.8175 157.2627 157.4192 157.8330 158.3580 158.6257 158.8112 158.9795 159.4771 160.1389 161.6595 162.2052 162.7989 164.0897 164.9546 165.6108 166.6153 167.7865 168.6344 169.8194 171.4271 172.2033 172.5767 172.9537 174.5500 176.8599 177.7268 178.5723 178.8266 180.0570 181.1958 182.5274 183.6841 184.5115 185.7755 185.9779 186.3317 186.9749 187.2398 187.4872 188.0708 188.8944 190.0274 190.9277 191.3229 192.6393 193.4296 194.2728 196.0976 196.9691 198.6586 199.0763 200.9893 202.3293 205.4081 207.2473 215.5410 226.7696 229.1744 246.8880 247.9311 259.7785 447.2323 520.9069 621.4021 631.4623 637.0352 638.9416 642.5042 642.6481 645.7947 646.1014 647.9444 648.5255 894.9208 1198.8131 1201.2105 1206.1737 1212.7672 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 S P 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 -0.460899 0.686009 -0.316767 -0.295510 -0.344805 -0.490063 -0.262199 0.161023 -0.014688 0.220429 -0.264559 -0.251238 -0.246423 -0.289775 0.502834 -0.236185 -0.108322 0.062640 0.093923 0.082513 0.161499 0.089286 0.095067 0.094817 0.088956 0.088195 0.095776 0.085087 0.079552 0.087160 0.123771 0.116088 0.103278 0.114893 0.127383 0.104354 0.116897 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 S P 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 16.4609 14.3140 8.3168 8.2955 8.3448 8.4901 7.2622 5.8390 6.0147 5.7796 6.2646 6.2512 6.2464 6.2898 5.4972 6.2362 6.1083 0.9374 0.9061 0.9175 0.8385 0.9107 0.9049 0.9052 0.9110 0.9118 0.9042 0.9149 0.9204 0.9128 0.8762 0.8839 0.8967 0.8851 0.8726 0.8956 0.8831 16.0000 15.0000 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 -0.4609 0.6860 -0.3168 -0.2955 -0.3448 -0.4901 -0.2622 0.1610 -0.0147 0.2204 -0.2646 -0.2512 -0.2464 -0.2898 0.5028 -0.2362 -0.1083 0.0626 0.0939 0.0825 0.1615 0.0893 0.0951 0.0948 0.0890 0.0882 0.0958 0.0851 0.0796 0.0872 0.1238 0.1161 0.1033 0.1149 0.1274 0.1044 0.1169 1.9702 5.4552 2.1475 2.1295 2.0790 2.0094 3.1484 3.8172 3.8674 3.7643 3.9055 3.9308 3.9342 3.8792 4.1217 3.8807 3.8486 1.0232 0.9954 1.0218 1.0186 1.0066 1.0059 1.0177 1.0057 1.0070 1.0088 1.0017 1.0087 1.0082 1.0335 1.0047 1.0255 1.0398 0.9905 1.0013 0.9959 1.9702 5.4552 2.1475 2.1295 2.0790 2.0094 3.1484 3.8172 3.8674 3.7643 3.9055 3.9308 3.9342 3.8792 4.1217 3.8807 3.8486 1.0232 0.9954 1.0218 1.0186 1.0066 1.0059 1.0177 1.0057 1.0070 1.0088 1.0017 1.0087 1.0082 1.0335 1.0047 1.0255 1.0398 0.9905 1.0013 0.9959 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.8194 1.0583 1.1541 1.2488 1.0139 0.8420 1.1825 0.8788 1.8322 0.9086 0.9530 0.9564 0.9590 1.0022 0.9534 0.9857 0.9875 1.7141 0.9436 0.9846 0.9857 0.9890 0.9868 0.9864 0.9938 0.9942 0.9902 0.9906 1.0742 0.9929 0.9760 0.9620 0.9828 0.9769 0.9734 0.9781 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.015448971 -1488.545536659038 8.62663 -9.74522 -1.11859 6.88802 -6.08544 0.80258 -4.98795 3.03396 -1.95399 2.39028 6.07561