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:-2.4441,-2.0794,-.8282;-2.1112,-.2482,-.3324;-1.1522,-.0269,.9692;3.2821,.5913,-.0381;-1.2713,.6301,-1.3808;3.0143,-1.2433,1.2142;-3.4612,.6028,.0195;4.7156,.4289,-.1005;-3.4963,1.983,.4901;.1076,-.57,1.1002;5.2806,1.8084,-.3644;5.0832,-.5638,-1.1859;-3.6445,2.0975,1.9955;1.1326,.097,.5564;2.5475,-.2871,.6371;.1019,-1.8155,1.9049;-1.6319,.6351,-2.7628;5.0751,.0707,.8671;-4.3286,2.484,-.0074;-2.5919,2.4908,.1545;-4.2822,.0484,.2204;6.3693,1.7583,-.396;5.006,2.5114,.423;4.9371,2.2081,-1.3202;4.7307,-.2286,-2.1629;4.675,-1.5558,-.993;6.1683,-.6614,-1.2385;-4.544,1.585,2.3413;-2.7887,1.671,2.5186;-3.7292,3.1452,2.2877;.9248,1.0127,.0188;-.3921,-1.6322,2.8615;1.0972,-2.1992,2.0928;-.4807,-2.5817,1.3881;-.8246,1.129,-3.2985;-1.745,-.3794,-3.1478;-2.5592,1.1864,-2.9248; 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 1596.3562696658 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 4.444e-05 Time for diagonalization 0.289 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.342 sec Total time needed 1.634 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:-2.4441,-2.0794,-.8282;-2.1112,-.2482,-.3324;-1.1522,-.0269,.9692;3.2821,.5913,-.0381;-1.2713,.6301,-1.3808;3.0143,-1.2433,1.2142;-3.4612,.6028,.0195;4.7156,.4289,-.1005;-3.4963,1.983,.4901;.1076,-.57,1.1002;5.2806,1.8084,-.3644;5.0832,-.5638,-1.1859;-3.6445,2.0975,1.9955;1.1326,.097,.5564;2.5475,-.2871,.6371;.1019,-1.8155,1.9049;-1.6319,.6351,-2.7628;5.075,.0707,.8671;-4.3286,2.484,-.0074;-2.5919,2.4908,.1545;-4.2822,.0484,.2204;6.3693,1.7583,-.396;5.006,2.5114,.423;4.9371,2.2081,-1.3202;4.7307,-.2286,-2.1629;4.675,-1.5558,-.993;6.1683,-.6614,-1.2385;-4.544,1.585,2.3413;-2.7887,1.671,2.5186;-3.7292,3.1452,2.2877;.9248,1.0127,.0188;-.3921,-1.6322,2.8615;1.0972,-2.1992,2.0928;-.4807,-2.5817,1.3881;-.8246,1.129,-3.2985;-1.745,-.3794,-3.1478;-2.5592,1.1864,-2.9248; 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:-2.4441,-2.0794,-.8282;-2.1112,-.2482,-.3324;-1.1522,-.0269,.9692;3.2821,.5913,-.0381;-1.2713,.6301,-1.3808;3.0143,-1.2433,1.2142;-3.4612,.6028,.0195;4.7156,.4289,-.1005;-3.4963,1.983,.4901;.1076,-.57,1.1002;5.2806,1.8084,-.3644;5.0832,-.5638,-1.1859;-3.6445,2.0975,1.9955;1.1326,.097,.5564;2.5475,-.2871,.6371;.1019,-1.8155,1.9049;-1.6319,.6351,-2.7628;5.0751,.0707,.8671;-4.3286,2.484,-.0074;-2.5919,2.4908,.1545;-4.2822,.0484,.2204;6.3693,1.7583,-.396;5.006,2.5114,.423;4.9371,2.2081,-1.3202;4.7307,-.2286,-2.1629;4.675,-1.5558,-.993;6.1683,-.6614,-1.2385;-4.544,1.585,2.3413;-2.7887,1.671,2.5186;-3.7292,3.1452,2.2877;.9248,1.0127,.0188;-.3921,-1.6322,2.8615;1.0972,-2.1992,2.0928;-.4807,-2.5817,1.3881;-.8246,1.129,-3.2985;-1.745,-.3794,-3.1478;-2.5592,1.1864,-2.9248; 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 2232 GEPOL Volume 2014.2188 GEPOL Surface-area 1172.0037 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1488.53088907 1596.35626967 -3084.88715873 -5218.39094872 2133.50378999 -0.02372583 -2972.27489463 1483.74400557 2.00322622 74.999917481812 74.999917481812 149.999834963624 -107.351162848321 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 -2419.2359 -2103.0989 -524.6598 -524.5147 -524.3454 -522.9334 -392.8048 -283.3711 -282.2496 -281.2289 -280.9421 -280.5361 -279.7773 -279.4384 -279.2015 -279.1822 -279.1780 -217.8247 -184.3429 -162.1331 -161.9769 -161.9730 -134.0959 -134.0687 -134.0272 -33.4652 -33.0194 -31.7640 -30.9496 -28.2458 -25.3808 -24.7653 -23.8647 -22.8844 -22.7204 -22.1267 -21.8736 -20.9006 -20.0395 -19.7255 -18.2338 -17.9448 -17.1754 -16.8661 -16.7370 -16.0039 -15.8899 -15.7745 -15.4739 -15.3650 -15.1218 -14.7990 -14.5610 -14.4320 -13.9218 -13.7939 -13.6207 -13.3808 -13.0897 -13.0578 -13.0040 -12.6790 -12.5925 -12.2656 -12.0909 -11.8893 -11.7496 -11.5828 -11.2327 -10.8808 -10.3839 -10.2091 -9.6512 -9.2915 -9.0191 0.8612 3.0193 3.3973 3.5187 3.6726 3.7725 3.9880 4.1439 4.1932 4.5679 4.6462 4.6676 4.7934 4.9723 5.0718 5.3273 5.3826 5.4521 5.5304 5.6474 5.7281 5.8566 5.9526 6.0494 6.2069 6.2580 6.4015 6.5328 6.6633 6.7474 6.9762 7.0692 7.2998 7.5126 7.5584 7.6502 7.7141 7.8784 7.9289 8.1397 8.5074 8.6797 8.7660 8.9278 9.0190 9.1328 9.2634 9.4689 9.7477 9.9054 10.0542 10.3394 10.5330 10.6127 10.9224 11.0120 11.1165 11.2777 11.4208 11.6729 11.8474 12.0356 12.0733 12.2187 12.2844 12.4895 12.7149 12.9321 13.1479 13.2411 13.5024 13.5851 13.6815 13.7463 13.8789 13.9399 14.0449 14.0620 14.2492 14.3357 14.5390 14.5660 14.7054 14.8094 14.8884 14.9040 15.0027 15.0904 15.1387 15.2770 15.3842 15.4061 15.5319 15.7444 15.8300 15.9370 16.0670 16.1798 16.3812 16.5367 16.6570 16.8230 17.1366 17.2954 17.4316 17.6149 17.7920 18.0934 18.2716 18.5914 18.7555 18.8666 18.9840 19.0755 19.2968 19.5867 19.9120 20.0548 20.2909 20.3297 20.8221 20.9415 21.0468 21.1879 21.4767 21.7445 21.8975 22.3678 22.4564 22.5757 22.7716 23.0655 23.4475 23.5282 23.9738 24.2189 24.6341 24.7132 24.7839 25.1376 25.1928 25.4370 25.6996 25.8339 26.1533 26.1992 26.4160 26.7069 26.7972 26.9117 27.0387 27.2595 27.3813 27.4062 27.6496 27.7931 27.8467 28.0411 28.1249 28.3580 28.5807 28.6068 28.8299 29.0041 29.1857 29.3174 29.4791 29.5491 29.8599 29.9708 30.1213 30.4856 30.6494 30.9513 31.0514 31.1990 31.5065 31.5802 31.7893 32.1484 32.1794 32.6906 32.7074 32.8488 33.0392 33.2195 33.2756 33.4423 33.8274 33.8907 34.1744 34.4452 34.8054 34.9658 35.0158 35.1237 35.2055 35.3940 35.7340 36.0515 36.4059 36.5433 36.6857 36.8906 37.1070 37.3558 37.6218 37.8439 37.8893 38.2944 38.3389 38.7840 39.1111 39.3363 39.3722 39.4926 39.9200 40.0484 40.2391 40.4772 40.7422 40.9150 41.0886 41.3094 41.4978 41.5862 41.6809 41.7310 41.8382 41.9231 42.1458 42.1765 42.2531 42.4055 42.5975 42.7197 42.7930 42.9159 42.9654 43.3086 43.3654 43.5054 43.6835 43.8299 44.0916 44.1421 44.2679 44.5021 44.6379 44.6969 44.9198 45.0409 45.2608 45.4684 45.5919 45.7998 45.9621 46.2538 46.2777 46.5313 46.5699 46.8267 47.1688 47.3601 47.5310 47.6700 47.9449 48.0980 48.6015 48.8541 48.9076 49.1013 49.3187 49.7606 49.9685 50.2308 50.7387 51.1305 51.4298 51.4948 52.2558 52.3424 52.6281 53.3486 53.5664 53.7955 54.0341 54.6728 54.7951 55.2229 55.4942 55.7616 56.0901 56.3189 56.6232 57.0947 57.5578 57.6462 58.0738 58.2606 58.5114 58.6600 58.8676 59.1657 59.2686 59.7109 60.0867 60.4345 60.9511 61.2060 61.4865 61.8796 62.0658 62.4827 62.7418 62.8074 63.1531 63.2736 63.8307 64.2562 64.5437 64.6751 64.8627 65.2486 65.5471 66.4516 66.5724 66.9028 67.6202 67.9521 68.4662 69.0985 69.2743 69.5598 69.7721 70.2717 70.4556 70.6201 70.8308 71.0831 71.6213 71.7845 71.8990 72.1046 72.3400 72.4124 72.4562 72.8194 72.9835 73.1894 73.5411 74.1305 74.2285 74.7285 74.8693 75.2417 75.6144 76.1164 76.2984 76.4848 76.9861 77.3559 77.5729 77.7307 78.1337 78.2867 78.4302 78.8592 78.9280 79.1818 79.2937 79.4493 79.4906 79.6863 79.8365 80.0440 80.5172 80.6019 80.7396 80.9046 81.1647 81.2151 81.2451 81.7090 81.8853 82.1001 82.2248 82.3934 82.6626 82.7509 83.1779 83.4738 83.7440 83.9065 83.9928 84.2743 84.3533 84.6805 84.8093 84.9789 85.2132 85.3465 85.4234 85.6599 85.8092 86.0827 86.2008 86.4214 86.6202 86.8466 87.0128 87.1881 87.3207 87.6835 87.8487 87.9406 88.2875 88.3889 88.5879 88.6399 88.8623 89.0439 89.3685 89.5287 89.6848 89.8156 90.1240 90.3471 90.6700 90.7720 90.9987 91.2809 91.4472 91.8927 92.2736 92.5727 92.9364 93.0969 93.4008 93.5011 93.6628 93.8125 94.0797 94.3950 94.5190 94.8278 95.2539 95.3746 95.4594 95.9458 96.2952 96.6937 96.8952 97.0259 97.2910 97.4561 97.5497 97.6322 97.7331 98.0537 98.1287 98.2368 98.4062 98.6553 98.8158 99.0440 99.3026 99.7702 99.9386 100.0484 100.3327 100.5449 100.6074 100.7273 101.1253 101.2374 101.3331 101.5541 101.6739 101.7520 102.0042 102.2769 102.5639 102.8157 103.1796 103.2121 103.5889 103.7355 104.1688 104.9007 105.4758 105.6244 105.6442 105.8640 106.0721 106.3760 106.7111 107.1099 107.4036 107.5518 107.6491 107.7255 108.0785 108.5226 108.7123 108.9319 109.2206 109.3781 109.5740 109.8446 110.0160 110.2134 110.4083 110.6898 110.7868 111.0633 111.3546 111.8322 111.8949 112.2328 112.5183 112.6653 112.8589 112.9524 113.1210 113.2072 113.2654 113.3975 113.8065 113.8726 114.1584 114.2736 114.3493 114.4456 114.7050 114.9169 115.0515 115.1636 115.2800 115.3760 115.5955 115.8776 116.0483 116.3140 116.5082 117.2131 117.3256 117.5217 117.5979 117.9009 118.5258 118.6394 118.9050 119.6181 119.8340 120.1073 120.2498 120.4755 120.8471 120.9375 121.1630 121.3822 121.5713 121.8019 122.1894 122.6121 123.1486 123.3626 124.4543 124.8924 125.0517 125.2487 125.5536 125.9327 126.5867 126.6616 126.9307 127.0833 127.6519 127.7325 128.0320 128.2626 128.5784 128.8273 129.1369 130.3199 130.6835 131.0488 131.1176 131.2772 132.0211 132.4085 132.7095 132.7918 132.9344 133.4743 134.0747 134.2346 134.3866 134.6701 134.8651 135.1246 136.0474 136.3228 136.7321 136.8792 137.0877 137.6489 137.6780 137.9467 138.7467 138.8510 139.2739 139.6626 139.8120 140.5045 140.9977 141.4110 141.4710 142.1541 142.2619 142.3913 143.1339 143.5530 143.6550 143.8971 144.1770 144.6450 144.7182 144.8539 145.3465 145.4782 145.5910 145.8120 146.5128 146.8398 146.9984 147.2021 147.4921 147.5619 147.8243 147.9296 148.1910 148.4428 148.5773 148.6276 148.8134 148.8959 148.9443 149.2761 149.3664 149.9278 150.5341 150.7772 151.1827 151.4282 151.8992 152.2693 152.4998 152.7717 152.8965 153.0657 153.2274 153.2923 153.5863 153.9553 154.2943 154.7946 155.0022 155.2559 155.3358 155.5119 155.9896 156.2766 156.6964 156.8371 157.1637 157.3843 157.7792 158.1456 158.6992 158.8085 158.9330 159.1647 160.0785 161.3401 161.7968 162.8189 163.7124 165.0198 166.6273 167.1148 167.8342 168.8441 170.9513 171.4155 172.2644 172.6448 173.0271 174.2099 176.7487 177.8899 178.6919 178.9470 180.2183 180.6893 182.1307 182.9804 184.3546 185.8209 186.0064 186.7249 187.0171 187.1065 187.4510 187.9891 189.0610 189.9606 191.0720 192.6901 193.4704 193.7164 194.6288 195.9702 196.3100 198.4854 199.0403 199.1425 203.4975 205.4866 207.2217 215.8386 227.6041 229.1655 246.7569 247.3321 259.7715 447.5997 524.2185 622.1123 631.4782 636.7555 639.1648 642.1227 642.7810 645.7788 646.1623 647.7801 648.5225 894.1636 1198.7627 1200.7732 1205.7766 1212.7480 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 -0.462330 0.640013 -0.345576 -0.290562 -0.335418 -0.482687 -0.245042 0.158729 -0.011180 0.240534 -0.251100 -0.262565 -0.252102 -0.277039 0.501133 -0.226452 -0.102654 0.062684 0.092819 0.092595 0.163191 0.089318 0.095934 0.088069 0.088686 0.095414 0.095433 0.082505 0.081660 0.089193 0.127505 0.108599 0.107773 0.098483 0.123158 0.105273 0.116004 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 16.4623 14.3600 8.3456 8.2906 8.3354 8.4827 7.2450 5.8413 6.0112 5.7595 6.2511 6.2626 6.2521 6.2770 5.4989 6.2265 6.1027 0.9373 0.9072 0.9074 0.8368 0.9107 0.9041 0.9119 0.9113 0.9046 0.9046 0.9175 0.9183 0.9108 0.8725 0.8914 0.8922 0.9015 0.8768 0.8947 0.8840 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 -0.4623 0.6400 -0.3456 -0.2906 -0.3354 -0.4827 -0.2450 0.1587 -0.0112 0.2405 -0.2511 -0.2626 -0.2521 -0.2770 0.5011 -0.2265 -0.1027 0.0627 0.0928 0.0926 0.1632 0.0893 0.0959 0.0881 0.0887 0.0954 0.0954 0.0825 0.0817 0.0892 0.1275 0.1086 0.1078 0.0985 0.1232 0.1053 0.1160 1.9989 5.5144 2.0819 2.1356 2.0608 2.0186 3.1052 3.8197 3.8756 3.6965 3.9321 3.9062 3.9358 3.9409 4.1253 3.9469 3.8420 1.0229 0.9965 1.0101 1.0230 1.0057 1.0085 1.0070 1.0068 1.0168 1.0059 1.0025 1.0114 1.0085 1.0352 1.0013 1.0338 1.0178 0.9903 1.0069 0.9908 1.9989 5.5144 2.0819 2.1356 2.0608 2.0186 3.1052 3.8197 3.8756 3.6965 3.9321 3.9062 3.9358 3.9409 4.1253 3.9469 3.8420 1.0229 0.9965 1.0101 1.0230 1.0057 1.0085 1.0070 1.0068 1.0168 1.0059 1.0025 1.0114 1.0085 1.0352 1.0013 1.0338 1.0178 0.9903 1.0069 0.9908 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.8823 1.0673 1.1323 1.2589 0.8546 0.8409 1.1946 0.8815 1.8483 0.8752 0.9568 0.9603 0.9560 1.0029 0.9531 0.9845 0.9982 1.7591 0.9672 0.9867 0.9934 0.9864 0.9849 0.9886 0.9857 0.9908 0.9890 0.9915 1.0631 0.9819 0.9764 0.9927 0.9594 0.9773 0.9720 0.9797 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 -0.016253898 -1488.547142965047 11.85888 -12.56023 -0.70135 12.15696 -9.77566 2.38130 -0.12945 -0.29579 -0.42524 2.51859 6.40175