Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S S P O O 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 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.7482,-1.3867,-1.0097;.0433,-1.0139,.2559;-2.1148,.5036,-1.895;-1.4559,.3887,-.0862;-2.5206,.0094,1.0484;-.785,1.7156,.5066;3.6513,-.5936,.3991;5.1242,-.7507,.0319;3.2997,.8786,.5325;3.3561,-1.3431,1.6926;1.1719,-.5428,-1.1118;-3.6984,-.7808,.7924;-1.2399,3.0353,.1429;-3.3898,-2.2496,.6518;-2.5915,3.3715,.7223;5.3961,-1.7957,-.1294;5.3764,-.1921,-.8696;5.7469,-.3756,.847;3.4713,1.427,-.395;3.9319,1.3266,1.303;2.2646,1.0342,.8401;3.9538,-.9276,2.5085;2.3075,-1.2637,1.9786;3.6033,-2.4016,1.6054;1.2987,.5385,-1.1379;.723,-.8528,-2.0555;-4.3433,-.5993,1.6515;-4.2058,-.3974,-.095;-.4734,3.7043,.5325;-1.2444,3.1271,-.9453;-2.7971,-2.4618,-.2384;-2.8604,-2.6345,1.5236;-4.3274,-2.8002,.5616;-2.8136,4.4183,.5092;-3.39,2.7725,.2828;-2.6101,3.2415,1.8045; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1690.0836476349 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 1.570e-04 Time for diagonalization 0.256 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.390 sec 16 16 16 15 8 8 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 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.7482,-1.3867,-1.0097;.0433,-1.0139,.2559;-2.1148,.5036,-1.895;-1.4559,.3887,-.0862;-2.5206,.0094,1.0484;-.785,1.7156,.5066;3.6513,-.5936,.3991;5.1242,-.7507,.0319;3.2997,.8786,.5325;3.3561,-1.3431,1.6926;1.1719,-.5428,-1.1118;-3.6984,-.7808,.7924;-1.2399,3.0353,.1429;-3.3898,-2.2496,.6518;-2.5915,3.3715,.7223;5.3961,-1.7957,-.1294;5.3764,-.1921,-.8696;5.7469,-.3756,.847;3.4713,1.427,-.395;3.9319,1.3266,1.303;2.2646,1.0342,.8401;3.9538,-.9276,2.5085;2.3075,-1.2637,1.9786;3.6033,-2.4016,1.6054;1.2987,.5385,-1.1379;.723,-.8528,-2.0555;-4.3433,-.5993,1.6515;-4.2058,-.3974,-.095;-.4734,3.7043,.5325;-1.2444,3.1271,-.9453;-2.7971,-2.4618,-.2384;-2.8604,-2.6345,1.5236;-4.3274,-2.8002,.5616;-2.8136,4.4183,.5092;-3.39,2.7725,.2828;-2.6101,3.2415,1.8045; 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" 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.7482,-1.3867,-1.0097;.0433,-1.0139,.2559;-2.1148,.5036,-1.895;-1.4559,.3887,-.0862;-2.5206,.0094,1.0484;-.785,1.7156,.5066;3.6513,-.5936,.3991;5.1242,-.7507,.0319;3.2997,.8786,.5325;3.3561,-1.3431,1.6926;1.1719,-.5428,-1.1118;-3.6984,-.7808,.7924;-1.2399,3.0353,.1429;-3.3898,-2.2496,.6518;-2.5915,3.3715,.7223;5.3961,-1.7957,-.1294;5.3764,-.1921,-.8696;5.7469,-.3756,.847;3.4713,1.427,-.395;3.9319,1.3266,1.303;2.2646,1.0342,.8401;3.9538,-.9276,2.5085;2.3075,-1.2637,1.9786;3.6033,-2.4016,1.6054;1.2987,.5385,-1.1379;.723,-.8528,-2.0555;-4.3433,-.5993,1.6515;-4.2058,-.3974,-.095;-.4734,3.7043,.5325;-1.2444,3.1271,-.9453;-2.7971,-2.4618,-.2384;-2.8604,-2.6345,1.5236;-4.3274,-2.8002,.5616;-2.8136,4.4183,.5092;-3.39,2.7725,.2828;-2.6101,3.2415,1.8045; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 2038 GEPOL Volume 2223.0844 GEPOL Surface-area 1147.7031 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.19874710 1690.08364763 -3732.28239473 -6175.36632967 2443.08393493 -0.01548464 -4079.15990769 2036.96116060 2.00257127 77.000102211130 77.000102211130 154.000204422259 -124.856373433234 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.7176 -2420.2577 -2419.3456 -2103.0489 -524.4030 -524.3753 -281.2584 -281.1787 -281.1623 -280.7939 -279.2746 -279.2575 -279.2388 -279.2369 -279.1315 -219.2637 -218.7778 -217.9307 -184.3238 -163.5686 -163.4906 -163.3457 -163.1076 -162.9978 -162.8514 -162.2369 -162.0851 -162.0792 -134.0596 -134.0475 -134.0134 -32.5923 -31.5264 -26.1727 -25.1911 -24.2731 -23.7537 -23.1582 -22.2251 -21.8538 -21.7648 -20.9328 -20.1693 -19.7743 -17.7918 -17.3274 -16.9838 -16.2997 -15.9895 -15.6924 -15.4018 -14.9414 -14.7667 -14.6945 -14.5238 -14.3277 -14.0496 -13.5050 -13.2525 -13.0943 -13.0412 -12.9131 -12.7566 -12.4511 -12.3116 -12.0877 -11.7231 -11.6979 -11.5797 -11.3754 -11.1740 -10.8995 -10.5098 -9.8194 -9.3395 -8.9938 -8.6524 1.7584 2.5159 3.0481 3.2134 3.3351 3.4285 3.6461 3.9182 3.9795 4.1548 4.2942 4.5229 4.5539 4.9194 4.9651 5.0143 5.1530 5.2465 5.4288 5.4739 5.5917 5.6947 5.8614 5.9193 6.0070 6.1267 6.2390 6.3523 6.6039 6.7408 6.7848 6.9835 7.0261 7.1070 7.2365 7.4326 7.5182 7.7401 7.9856 8.2145 8.3014 8.4887 8.5470 8.6950 8.7989 9.0268 9.0696 9.4114 9.4308 9.6880 9.8439 9.8645 10.0254 10.3330 10.5400 10.7056 10.7884 11.2171 11.2395 11.5362 11.6474 11.7867 11.9192 12.1570 12.2592 12.6121 12.8633 13.0537 13.1304 13.2556 13.3718 13.5108 13.5545 13.6780 13.7338 13.8190 13.8798 13.9835 14.0500 14.2157 14.3265 14.5866 14.6327 14.7267 14.7471 14.8455 14.8866 15.0287 15.1313 15.2392 15.2691 15.3432 15.4243 15.5478 15.7107 15.9794 16.0736 16.2838 16.3620 16.4804 16.5972 16.7748 17.0409 17.1967 17.3196 17.6987 17.8672 17.8773 17.9736 18.3009 18.5171 18.6115 18.8941 19.0258 19.2522 19.4170 19.4885 19.8893 20.4342 20.8100 21.0641 21.2388 21.3466 21.5940 21.6804 21.8608 22.1101 22.5951 22.9359 23.2232 23.4743 23.5538 23.7118 23.8349 24.0325 24.2043 24.4051 24.6534 24.8600 25.0181 25.1811 25.3540 25.4098 25.6407 26.0447 26.2150 26.4276 26.6789 26.9620 27.2437 27.3565 27.4204 27.5393 27.7008 27.8568 28.0375 28.1949 28.2142 28.4240 28.5743 28.7835 29.0287 29.1393 29.5301 29.5765 29.8576 29.9519 30.2934 30.4973 30.8035 31.0690 31.1131 31.3442 31.4280 31.6876 31.7738 31.9627 32.1063 32.3835 32.5447 32.8423 33.2349 33.3572 33.5429 33.6380 33.8301 34.0997 34.1738 34.1917 34.5449 34.7233 34.7374 34.9320 35.0685 35.2324 35.4938 35.7166 35.8212 36.0102 36.3966 36.7116 36.9307 37.0093 37.2719 37.5349 37.5884 37.7096 38.1033 38.3855 38.7095 38.7528 39.1803 39.3143 39.5386 40.1663 40.2502 40.4008 40.5147 40.6735 40.7385 40.9690 41.0675 41.4039 41.4814 41.5625 41.6742 41.7843 41.9780 42.1062 42.2713 42.5017 42.6639 42.7480 42.8181 42.9372 43.1574 43.2118 43.4146 43.6110 43.6597 43.8113 44.0652 44.1980 44.2884 44.4584 44.6399 44.7813 44.8504 45.0618 45.2780 45.3333 45.3735 45.5465 45.8565 45.9055 46.2032 46.2201 46.5217 46.8464 46.9191 47.0475 47.1753 47.2574 47.4913 47.6381 47.9042 48.0015 48.2704 48.3683 48.6001 48.8288 49.1884 49.2876 49.8109 49.9303 50.0640 50.4773 50.8059 50.9714 51.0860 51.4036 51.6709 51.8994 52.1330 52.5759 52.7817 53.0839 53.3964 53.6014 54.0948 54.4603 54.5280 54.7893 55.1113 55.3310 55.6191 55.6980 56.1379 56.4277 56.5822 56.7834 56.9681 57.3795 57.8574 57.9580 58.2745 58.5461 58.8928 58.9633 59.3968 59.9037 60.0549 60.2885 60.6812 61.2135 61.2719 61.4052 61.8632 62.3204 62.7237 62.8611 63.1664 63.4408 63.7498 63.8872 64.3593 64.5792 64.8692 65.4415 66.0572 66.1915 66.7343 66.7790 67.9064 68.1493 68.7046 68.9555 69.3067 69.8892 70.2862 70.5682 70.8240 71.2451 71.4119 71.5377 71.6593 72.0728 72.2499 72.4783 72.9647 73.4025 73.4477 73.7140 74.1102 74.1776 74.1837 74.3928 74.5184 75.1942 75.5672 75.7359 76.3898 76.5236 76.6385 77.2033 77.2974 77.5939 77.8360 77.8661 78.2903 78.6799 79.0064 79.1939 79.2786 79.4123 79.5313 80.3537 80.4780 80.5326 80.7771 80.8872 81.1455 81.2302 81.3925 81.5992 81.9224 82.0539 82.4643 82.6413 83.0968 83.2673 83.5509 83.9181 84.0512 84.2183 84.2673 84.3645 84.8568 84.8840 85.1759 85.4439 85.5830 85.9091 86.0018 86.0242 86.3327 86.5581 86.6290 86.8741 87.0079 87.5974 87.7503 87.9720 88.2256 88.6022 88.8058 89.0574 89.2344 89.2741 89.4107 89.7250 90.1285 90.2964 90.4982 90.5668 90.6716 90.9836 91.3009 91.6059 91.6794 92.1479 92.4188 92.6642 92.7834 93.1560 93.3196 93.4381 93.6216 93.9796 94.0559 94.1631 94.5303 94.6640 94.9334 95.0086 95.6042 96.0790 96.7594 97.1979 97.2998 97.3788 97.5267 97.8812 98.0963 98.3044 98.4170 98.5584 98.9651 99.3878 99.6637 100.0733 100.2337 100.3560 100.4180 100.6151 100.8605 100.9877 101.1010 101.3640 101.6192 101.7427 101.9040 101.9292 102.4927 102.7608 103.0021 103.3974 103.4171 104.0050 104.2537 104.8416 104.9778 105.1128 105.2292 105.3093 105.7905 105.9145 106.2975 106.3631 106.5270 106.6430 106.7590 106.9527 107.5273 107.8501 108.1350 108.5419 108.8948 108.9160 109.1145 109.5677 109.7191 110.2046 110.3145 110.5416 110.9328 111.1620 111.3887 111.6091 111.9744 112.0494 112.0984 112.5613 112.6424 112.8157 113.3002 113.4470 113.5731 113.8813 114.0931 114.1437 114.2029 114.3481 114.5229 114.7522 114.7906 114.8935 115.0991 115.5735 115.7984 116.1235 116.3237 116.4035 116.4494 117.1436 117.3462 117.4348 117.5224 117.7467 118.0373 118.0821 118.3265 118.5348 118.8139 118.8561 119.4652 119.6678 119.9592 121.3806 121.4816 121.5806 122.2986 122.3986 122.5038 122.7657 122.8700 123.1490 123.4769 123.6211 123.9746 126.1074 126.4353 126.7400 127.1074 127.1417 127.5728 128.2355 128.3595 128.5443 128.6859 129.0335 129.1195 129.4115 129.4375 129.5418 129.8726 130.8064 131.5505 131.7071 132.0855 132.5971 133.1963 133.2242 133.2818 133.6585 133.7416 133.8324 134.0026 134.2454 134.3560 134.4118 134.6647 134.9504 134.9847 135.1771 136.7957 136.8287 138.0326 138.2960 138.6181 141.2888 141.4647 141.4952 141.9568 142.5185 142.5482 143.3166 143.6203 143.7402 143.8371 144.4086 144.9715 145.0397 145.2818 145.5098 145.5539 145.8737 146.7098 146.9533 147.0337 147.4416 148.2363 148.2616 148.3092 148.4558 148.5794 148.5980 148.6258 148.7443 148.8415 148.9197 149.0884 149.5522 149.7636 150.0831 150.3084 150.5886 150.7258 150.7803 150.9517 152.1874 152.2283 153.2512 153.4915 153.7518 153.8716 154.5347 154.9206 155.1234 155.5313 155.7425 155.9429 156.5903 156.6742 156.8611 157.3912 158.0208 158.0666 158.2157 158.3328 158.6594 159.7702 160.0876 160.3559 161.5467 162.4186 162.8617 166.0511 167.1450 168.2241 169.7061 171.4578 173.6909 178.9489 182.7411 183.1849 184.0223 185.3657 187.1827 187.5088 187.7825 188.4480 188.8305 189.4908 189.6921 190.0678 190.3926 190.7730 191.2384 191.4104 191.7838 192.6700 193.6167 195.3680 197.3120 197.4527 199.3033 200.0793 201.3200 211.4605 218.7384 230.8746 247.2492 247.5335 248.3742 250.1266 256.1690 256.8274 259.0649 261.7770 264.0665 433.0531 521.1098 530.6923 541.8667 619.7072 629.0720 636.1534 636.4533 645.8086 646.4484 646.6542 647.0543 650.7684 1203.1641 1203.6485 -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 S S S P O O 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 -0.166367 -0.156345 -0.460319 0.646576 -0.358653 -0.343929 0.164623 -0.290088 -0.314047 -0.310659 -0.129551 0.044408 0.034423 -0.247576 -0.237144 0.104215 0.100537 0.096603 0.106260 0.106422 0.084032 0.098307 0.095726 0.098310 0.134977 0.162495 0.108782 0.092238 0.106011 0.092319 0.077649 0.092612 0.100797 0.097465 0.077928 0.090960 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 S S S P O O 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 16.1664 16.1563 16.4603 14.3534 8.3587 8.3439 5.8354 6.2901 6.3140 6.3107 6.1296 5.9556 5.9656 6.2476 6.2371 0.8958 0.8995 0.9034 0.8937 0.8936 0.9160 0.9017 0.9043 0.9017 0.8650 0.8375 0.8912 0.9078 0.8940 0.9077 0.9224 0.9074 0.8992 0.9025 0.9221 0.9090 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 -0.1664 -0.1563 -0.4603 0.6466 -0.3587 -0.3439 0.1646 -0.2901 -0.3140 -0.3107 -0.1296 0.0444 0.0344 -0.2476 -0.2371 0.1042 0.1005 0.0966 0.1063 0.1064 0.0840 0.0983 0.0957 0.0983 0.1350 0.1625 0.1088 0.0922 0.1060 0.0923 0.0776 0.0926 0.1008 0.0975 0.0779 0.0910 2.2467 2.3032 1.9782 5.4143 2.0920 2.1001 3.8545 3.8942 3.9205 3.9256 4.0252 3.8451 3.8582 3.9030 3.9038 1.0060 1.0150 1.0040 1.0061 1.0052 1.0165 1.0042 1.0216 1.0124 1.0070 1.0065 0.9909 1.0138 0.9905 1.0140 1.0188 1.0031 1.0114 1.0090 1.0166 1.0065 2.2467 2.3032 1.9782 5.4143 2.0920 2.1001 3.8545 3.8942 3.9205 3.9256 4.0252 3.8451 3.8582 3.9030 3.9038 1.0060 1.0150 1.0040 1.0061 1.0052 1.0165 1.0042 1.0216 1.0124 1.0070 1.0065 0.9909 1.0138 0.9905 1.0140 1.0188 1.0031 1.0114 1.0090 1.0166 1.0065 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9526 1.0960 1.1343 0.9604 1.7686 1.1654 1.1863 0.8596 0.8670 0.9467 0.9500 0.9590 0.9873 0.9922 0.9807 0.9927 0.9785 0.9906 0.9838 0.9783 0.9905 0.9696 0.9569 0.9613 0.9762 0.9935 0.9630 0.9765 0.9947 0.9818 0.9874 0.9839 0.9835 0.9794 0.9865 0 6 0 10 1 3 1 10 2 3 3 4 3 5 4 11 5 12 6 7 6 8 6 9 7 15 7 16 7 17 8 18 8 19 8 20 9 21 9 22 9 23 10 24 10 25 11 13 11 26 11 27 12 14 12 28 12 29 13 30 13 31 13 32 14 33 14 34 14 35 -0.017358175 -2042.216105273184 9.61422 -9.61331 0.00091 4.57514 -3.55732 1.01782 10.04308 -8.93921 1.10388 1.50150 3.81651