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:2.9207,.1756,-.5824;-.0126,.1272,-1.1791;-3.3196,.2286,-1.0751;-1.7195,.4188,-.0213;-1.567,-.5444,1.2506;-1.4925,1.8017,.7524;3.2096,-1.2515,.5536;3.404,-.7487,1.9778;2.064,-2.2483,.4857;4.4973,-1.885,.038;1.3075,.7874,-.0801;-2.2731,-1.7959,1.3569;-1.9619,3.0634,.2392;-1.7943,-2.8523,.3906;-1.2085,3.5461,-.9764;2.5177,-.2398,2.361;3.6017,-1.591,2.6456;4.2453,-.0588,2.0488;1.8928,-2.6011,-.5313;1.133,-1.823,.8599;2.2961,-3.1152,1.1096;4.3852,-2.2628,-.9793;5.3324,-1.1819,.0512;4.7696,-2.7277,.6769;1.1032,.538,.9601;1.3184,1.8714,-.1728;-2.108,-2.1137,2.3855;-3.3422,-1.6144,1.2314;-3.0303,2.9876,.0268;-1.8351,3.757,1.0691;-.7318,-3.063,.5055;-2.3396,-3.7757,.5919;-1.9863,-2.5805,-.6473;-1.556,4.5512,-1.2198;-.1349,3.6037,-.7947;-1.3837,2.9189,-1.8502; 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 1709.4693230544 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 1.198e-04 Time for diagonalization 0.257 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.391 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:2.9207,.1756,-.5824;-.0126,.1272,-1.1791;-3.3196,.2286,-1.0751;-1.7195,.4188,-.0213;-1.567,-.5444,1.2506;-1.4925,1.8017,.7524;3.2096,-1.2515,.5536;3.404,-.7487,1.9778;2.064,-2.2483,.4857;4.4973,-1.885,.038;1.3075,.7874,-.0801;-2.2731,-1.7959,1.3569;-1.9619,3.0634,.2392;-1.7943,-2.8523,.3906;-1.2085,3.5461,-.9764;2.5177,-.2398,2.361;3.6017,-1.591,2.6456;4.2453,-.0588,2.0488;1.8928,-2.6011,-.5313;1.133,-1.823,.8599;2.2961,-3.1152,1.1096;4.3852,-2.2628,-.9793;5.3324,-1.1819,.0512;4.7696,-2.7277,.6769;1.1032,.538,.9601;1.3184,1.8714,-.1728;-2.108,-2.1137,2.3855;-3.3422,-1.6144,1.2314;-3.0303,2.9876,.0268;-1.8351,3.757,1.0691;-.7318,-3.063,.5055;-2.3396,-3.7757,.5919;-1.9863,-2.5805,-.6473;-1.556,4.5512,-1.2198;-.1349,3.6037,-.7947;-1.3837,2.9189,-1.8502; 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:2.9207,.1756,-.5824;-.0126,.1272,-1.1791;-3.3196,.2286,-1.0751;-1.7195,.4188,-.0213;-1.567,-.5444,1.2506;-1.4925,1.8017,.7524;3.2096,-1.2515,.5536;3.404,-.7487,1.9778;2.064,-2.2483,.4857;4.4973,-1.885,.038;1.3075,.7874,-.0801;-2.2731,-1.7959,1.3569;-1.9619,3.0634,.2392;-1.7943,-2.8523,.3906;-1.2085,3.5461,-.9764;2.5177,-.2398,2.361;3.6017,-1.591,2.6456;4.2453,-.0588,2.0488;1.8928,-2.6011,-.5313;1.133,-1.823,.8599;2.2961,-3.1152,1.1096;4.3852,-2.2628,-.9793;5.3324,-1.1819,.0512;4.7696,-2.7277,.6769;1.1032,.538,.9601;1.3184,1.8714,-.1728;-2.108,-2.1137,2.3855;-3.3422,-1.6144,1.2314;-3.0303,2.9876,.0268;-1.8351,3.757,1.0691;-.7318,-3.063,.5055;-2.3396,-3.7757,.5919;-1.9863,-2.5805,-.6473;-1.556,4.5512,-1.2198;-.1349,3.6037,-.7947;-1.3837,2.9189,-1.8502; 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 2059 GEPOL Volume 2235.7925 GEPOL Surface-area 1152.4560 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -2042.19728511 1709.46932305 -3751.66660817 -6213.75570525 2462.08909708 -0.01793295 -4079.15313718 2036.95585207 2.00257317 77.000093393125 77.000093393125 154.000186786250 -124.858488926068 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 -2420.6615 -2420.2598 -2419.3632 -2103.0466 -524.3633 -524.3193 -281.2482 -281.1935 -281.1706 -280.8030 -279.2735 -279.2661 -279.2261 -279.2045 -279.1784 -219.2031 -218.7814 -217.9485 -184.3202 -163.5149 -163.4241 -163.2844 -163.1122 -163.0040 -162.8509 -162.2540 -162.1040 -162.0964 -134.0530 -134.0460 -134.0110 -32.6047 -31.4662 -26.1743 -25.0998 -24.3064 -23.6582 -23.3062 -22.1838 -21.8554 -21.7963 -20.8848 -20.1121 -19.8345 -17.7849 -17.3851 -16.7725 -16.2932 -16.1043 -15.6076 -15.3721 -15.0566 -14.8345 -14.7455 -14.5425 -14.2023 -14.1103 -13.3709 -13.3488 -13.1572 -13.0430 -12.7948 -12.5929 -12.5124 -12.3655 -12.1186 -11.8548 -11.7115 -11.6128 -11.4277 -11.0353 -10.6977 -10.5877 -9.6643 -9.4243 -9.0914 -8.5701 1.9979 2.3515 2.7005 3.1507 3.2386 3.5398 3.6831 3.9498 4.1253 4.3445 4.4141 4.4534 4.8189 4.9355 4.9743 5.0394 5.1313 5.2750 5.3163 5.3988 5.5852 5.8049 5.9173 5.9971 6.0602 6.2018 6.3487 6.5899 6.6439 6.7192 6.7726 6.9464 7.3372 7.4216 7.4576 7.6754 7.8929 8.0392 8.1749 8.3325 8.3940 8.4276 8.6495 8.7947 8.8630 9.0989 9.2423 9.3064 9.6019 9.6444 9.9457 10.1089 10.2030 10.5200 10.6892 10.8655 10.9619 11.1879 11.2353 11.3324 11.5042 11.6914 12.1088 12.1943 12.6485 12.7176 12.8041 13.0100 13.0401 13.2275 13.5227 13.6339 13.7179 13.7676 13.8612 14.0412 14.0899 14.1483 14.2498 14.4066 14.4458 14.5106 14.6817 14.8784 14.8972 14.9270 15.0071 15.0574 15.2035 15.3528 15.4955 15.5246 15.6523 15.7512 16.0931 16.1211 16.3158 16.6080 16.6389 16.7022 16.8202 17.1477 17.2676 17.5137 17.6072 17.7650 17.9437 18.2729 18.4105 18.6244 19.0084 19.0580 19.2941 19.6859 19.8279 20.0084 20.0960 20.2751 20.5642 20.6545 20.7513 21.1166 21.1883 21.6199 21.9072 22.2717 22.3461 22.6426 22.7450 22.9343 23.2305 23.2675 23.2819 23.5111 23.9843 24.2448 24.5942 24.6811 24.7325 24.9495 25.1703 25.3745 25.6040 25.8890 26.2381 26.6124 26.6246 26.9763 27.0351 27.2231 27.4812 27.5835 27.8133 27.9970 28.1788 28.2587 28.4512 28.5526 28.6546 28.9233 29.0813 29.2325 29.5176 29.7785 30.0144 30.1894 30.4123 30.6650 30.8121 30.9143 31.0361 31.2829 31.4152 31.5984 31.7742 31.9969 32.2749 32.4518 32.6982 32.8488 32.9895 33.2545 33.3672 33.6103 33.6197 33.7630 33.9135 34.2265 34.5302 34.7273 34.8307 34.9120 35.0369 35.2405 35.5500 35.7447 35.8976 35.9923 36.1481 36.5358 36.7745 36.9698 37.5397 37.6394 37.7868 37.9518 38.1987 38.2393 38.3381 38.5928 38.8383 39.1152 39.1229 39.3931 39.6985 40.2131 40.5063 40.5946 40.6903 40.9868 41.1525 41.2408 41.5502 41.6756 41.8900 41.9193 42.0928 42.2571 42.3434 42.4607 42.7470 42.8964 43.0674 43.2147 43.3220 43.3957 43.5480 43.5911 43.7273 43.8507 44.1676 44.3037 44.4500 44.5974 44.6787 44.8351 44.9213 44.9771 45.2500 45.5029 45.6821 45.8199 45.9610 46.0548 46.1454 46.4781 46.5171 46.7344 46.8721 47.0631 47.1770 47.2422 47.5897 47.6028 47.8633 47.9861 48.1187 48.5398 48.8579 48.9838 49.1215 49.4906 49.7425 49.8458 50.2843 50.3597 50.6257 50.7102 51.0399 51.3286 51.4822 51.7409 51.9856 52.3598 52.8731 52.9552 53.2559 53.6288 53.6935 54.2724 54.6067 54.7792 55.0006 55.1165 55.3388 55.6163 55.8132 56.2214 56.4875 56.9654 57.2252 57.2783 57.3910 57.6452 57.7812 58.5242 58.9409 59.2390 59.5129 59.5555 59.8065 59.9592 60.2444 60.7901 60.9981 61.5655 61.9136 62.0870 62.3529 62.8790 63.1077 63.3462 63.5217 63.7038 64.1151 64.4355 65.1011 65.2422 65.5820 65.9536 66.7663 66.8232 67.1647 67.3108 68.6531 68.8303 69.1964 69.4146 70.3478 70.5130 70.6163 70.9847 71.0747 71.4408 71.6023 71.8817 72.2277 72.4495 72.7166 73.0191 73.4374 73.8015 74.0402 74.1422 74.2332 74.6544 74.7418 75.2478 75.3758 75.5196 75.6949 76.1123 76.2274 77.3071 77.4081 77.6865 77.8568 78.1378 78.4325 78.7715 79.1879 79.3086 79.4466 79.6016 79.7276 80.1317 80.4341 80.4832 80.6718 80.8612 81.2002 81.2170 81.4088 81.6226 82.0557 82.0935 82.2408 82.6478 82.9259 83.1115 83.4707 83.6246 83.8567 84.1500 84.2830 84.4273 84.6112 85.0026 85.2626 85.4543 85.5565 85.5912 85.8719 86.1036 86.2487 86.4542 86.7751 86.8113 87.3051 87.4449 87.7254 88.0777 88.1898 88.5473 88.7275 88.7997 89.0567 89.1764 89.2891 89.5943 89.8528 90.0713 90.2226 90.4907 90.6622 90.9101 91.1348 91.5099 91.6512 92.0782 92.3028 92.4675 92.7113 92.9384 93.1482 93.4356 93.5685 93.6678 94.1201 94.3702 94.4656 94.8852 94.9502 95.2230 95.6059 95.8443 96.0503 96.5741 97.0931 97.4394 97.5519 97.8817 97.9931 98.2275 98.6118 98.6463 98.9218 99.2572 99.4757 99.7766 99.9740 100.2158 100.2802 100.4875 100.6944 100.7617 101.0443 101.2723 101.4920 101.7475 101.8583 102.0001 102.5299 102.7161 102.9438 103.3670 103.5611 103.7978 104.2888 104.4149 104.4473 104.8370 105.0881 105.2865 105.5136 105.6862 105.8587 106.1216 106.5723 106.6865 106.7809 107.0016 107.2770 107.4885 108.0637 108.2826 108.9942 109.1012 109.2847 109.3847 110.0076 110.0976 110.2636 110.3364 110.7343 110.9454 111.1631 111.4466 111.8316 111.9895 112.2903 112.3779 112.6296 113.0748 113.1628 113.5902 113.7590 113.8227 113.9106 114.1294 114.2937 114.5019 114.5592 114.6462 114.8743 115.0884 115.5345 115.7332 115.9973 116.3450 116.5732 116.7323 116.8180 117.0813 117.3531 117.6051 117.6528 117.9001 117.9097 118.3126 118.4991 118.7454 119.0477 119.2802 119.3389 119.6654 120.0333 120.4525 121.2895 121.4539 121.7806 122.4156 122.5577 122.8657 122.9135 123.3898 123.6041 124.1382 124.3009 124.9343 126.0539 126.3654 126.4591 126.9761 127.2296 127.5718 128.2654 128.5918 128.8971 129.0772 129.2764 129.3862 129.5467 129.7797 129.9793 130.4530 130.7701 131.5989 132.1431 132.4696 133.1155 133.2573 133.4409 133.6430 133.7508 133.9415 134.0589 134.2474 134.4007 134.5369 134.9136 135.0597 135.1471 135.4420 135.5150 136.7043 136.9470 138.3357 138.5525 138.9436 141.2062 141.3402 141.4364 141.5098 142.4492 143.2178 143.4029 143.6290 144.1857 144.5304 144.6589 145.0898 145.2315 145.3482 145.4773 145.7200 146.1073 146.8761 147.0678 147.2263 147.4941 148.2457 148.3426 148.4876 148.6060 148.6992 148.8383 148.9629 149.0120 149.3895 149.5688 149.6035 149.9815 150.0335 150.1507 150.3933 150.7035 150.8631 150.9193 151.3896 152.6333 152.9641 153.2391 153.5416 153.6500 154.0623 154.7023 155.1668 155.4102 155.5926 156.0676 156.2181 156.6202 156.9936 157.2936 157.6280 157.9916 158.3736 158.4383 158.9794 159.0819 159.7667 160.1493 160.6770 162.1532 163.0107 163.5313 165.3906 166.9291 168.5319 169.3567 170.6454 174.3731 180.5942 182.2752 183.3252 183.9125 184.6570 186.8061 187.2937 188.0256 188.3300 189.1464 189.1859 189.8249 190.0343 191.0026 191.1311 191.3462 191.5243 191.6699 192.5802 193.4773 195.2785 196.5557 197.4428 200.0949 201.1610 201.7653 211.4466 219.5425 230.3051 246.5861 248.0004 248.3218 249.9141 256.1579 258.2683 259.6297 261.3704 263.9521 431.7244 523.9786 530.2812 541.9873 620.6045 630.0013 636.2968 636.6908 645.7366 646.6049 646.7118 647.1247 650.9897 1202.0080 1204.8751 -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 -0.171616 -0.148873 -0.451361 0.638343 -0.354507 -0.351851 0.201867 -0.323841 -0.323272 -0.292297 -0.131279 0.037031 0.037967 -0.260527 -0.260315 0.103265 0.099613 0.097877 0.104359 0.062906 0.107292 0.104818 0.105560 0.098081 0.129368 0.162348 0.110781 0.100707 0.094885 0.108537 0.096244 0.105627 0.080267 0.106440 0.091989 0.083564 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 16.1716 16.1489 16.4514 14.3617 8.3545 8.3519 5.7981 6.3238 6.3233 6.2923 6.1313 5.9630 5.9620 6.2605 6.2603 0.8967 0.9004 0.9021 0.8956 0.9371 0.8927 0.8952 0.8944 0.9019 0.8706 0.8377 0.8892 0.8993 0.9051 0.8915 0.9038 0.8944 0.9197 0.8936 0.9080 0.9164 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 -0.1716 -0.1489 -0.4514 0.6383 -0.3545 -0.3519 0.2019 -0.3238 -0.3233 -0.2923 -0.1313 0.0370 0.0380 -0.2605 -0.2603 0.1033 0.0996 0.0979 0.1044 0.0629 0.1073 0.1048 0.1056 0.0981 0.1294 0.1623 0.1108 0.1007 0.0949 0.1085 0.0962 0.1056 0.0803 0.1064 0.0920 0.0836 2.2368 2.2798 2.0051 5.4169 2.0796 2.0984 3.8868 3.9507 3.9177 3.8679 4.0140 3.8246 3.8500 3.9036 3.8975 1.0003 1.0031 1.0124 1.0116 1.0167 1.0070 1.0118 1.0094 1.0036 1.0270 0.9988 0.9941 1.0146 1.0117 0.9912 0.9965 1.0114 1.0211 1.0118 1.0014 1.0168 2.2368 2.2798 2.0051 5.4169 2.0796 2.0984 3.8868 3.9507 3.9177 3.8679 4.0140 3.8246 3.8500 3.9036 3.8975 1.0003 1.0031 1.0124 1.0116 1.0167 1.0070 1.0118 1.0094 1.0036 1.0270 0.9988 0.9941 1.0146 1.0117 0.9912 0.9965 1.0114 1.0211 1.0118 1.0014 1.0168 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9788 1.0615 1.1138 0.9653 1.8024 1.1718 1.1705 0.8540 0.8713 0.9586 0.9597 0.9450 0.9828 0.9822 0.9919 0.9916 0.9820 0.9833 0.9904 0.9902 0.9774 0.9685 0.9667 0.9498 0.9776 0.9977 0.9485 0.9984 0.9764 0.9883 0.9869 0.9831 0.9845 0.9890 0.9835 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 -0.018814621 -2042.216099733473 15.69391 -14.72899 0.96493 -8.42194 8.27996 -0.14198 9.90303 -8.26490 1.63813 1.90649 4.84592