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:1.9948,-1.024,-.9646;.2905,.9665,.6541;-1.3709,1.044,-2.3215;-1.3974,.4798,-.4801;-1.6774,-1.081,-.3499;-2.5478,1.1028,.4465;3.2849,-1.5048,.2646;3.4622,-3.0039,.0433;4.5853,-.7718,-.0355;2.8335,-1.2366,1.6926;1.6254,.6851,-.563;-1.3266,-1.9207,.7698;-2.7571,2.5254,.5375;-2.0678,-1.5959,2.0431;-4.208,2.7756,.8572;4.2476,-3.3797,.7024;2.5487,-3.5577,.2663;3.7578,-3.2336,-.9822;4.4823,.3098,.0683;4.9389,-.9815,-1.0451;5.3623,-1.0877,.6649;2.7356,-.1708,1.9041;1.8806,-1.7174,1.9164;3.5794,-1.6312,2.3878;2.4991,1.202,-.164;1.3481,1.1952,-1.4864;-1.573,-2.9268,.4324;-.2461,-1.879,.9194;-2.1097,2.9239,1.3213;-2.4807,3.0047,-.4046;-1.8399,-2.3717,2.776;-1.7647,-.643,2.4769;-3.1477,-1.587,1.8947;-4.5,2.3054,1.7967;-4.3713,3.8493,.957;-4.8607,2.4089,.0644; 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 1712.8221468347 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 1.510e-04 Time for diagonalization 0.252 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 0.386 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:1.9948,-1.024,-.9646;.2905,.9665,.6541;-1.3709,1.044,-2.3215;-1.3974,.4798,-.4801;-1.6774,-1.081,-.3499;-2.5478,1.1028,.4465;3.2849,-1.5048,.2646;3.4622,-3.0039,.0433;4.5853,-.7718,-.0355;2.8335,-1.2366,1.6926;1.6254,.6851,-.563;-1.3266,-1.9207,.7698;-2.7571,2.5254,.5375;-2.0678,-1.5959,2.0431;-4.208,2.7756,.8572;4.2476,-3.3797,.7024;2.5487,-3.5577,.2663;3.7578,-3.2336,-.9822;4.4823,.3098,.0683;4.9389,-.9815,-1.0451;5.3623,-1.0877,.6649;2.7356,-.1708,1.9041;1.8806,-1.7174,1.9164;3.5794,-1.6312,2.3878;2.4991,1.202,-.164;1.3481,1.1952,-1.4864;-1.573,-2.9268,.4324;-.2461,-1.879,.9194;-2.1097,2.9239,1.3213;-2.4807,3.0047,-.4046;-1.8399,-2.3717,2.776;-1.7647,-.643,2.4769;-3.1477,-1.587,1.8947;-4.5,2.3054,1.7967;-4.3713,3.8493,.957;-4.8607,2.4089,.0644; 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:1.9948,-1.024,-.9646;.2905,.9665,.6541;-1.3709,1.044,-2.3215;-1.3974,.4798,-.4801;-1.6774,-1.081,-.3499;-2.5478,1.1028,.4465;3.2849,-1.5048,.2646;3.4622,-3.0039,.0433;4.5853,-.7718,-.0355;2.8335,-1.2366,1.6926;1.6254,.6851,-.563;-1.3266,-1.9207,.7698;-2.7571,2.5254,.5375;-2.0678,-1.5959,2.0431;-4.208,2.7756,.8572;4.2476,-3.3797,.7024;2.5487,-3.5577,.2663;3.7578,-3.2336,-.9822;4.4823,.3098,.0683;4.9389,-.9815,-1.0451;5.3623,-1.0877,.6649;2.7356,-.1708,1.9041;1.8806,-1.7174,1.9164;3.5794,-1.6312,2.3878;2.4991,1.202,-.164;1.3481,1.1952,-1.4864;-1.573,-2.9268,.4324;-.2461,-1.879,.9194;-2.1097,2.9239,1.3213;-2.4807,3.0047,-.4046;-1.8399,-2.3717,2.776;-1.7647,-.643,2.4769;-3.1477,-1.587,1.8947;-4.5,2.3054,1.7967;-4.3713,3.8493,.957;-4.8607,2.4089,.0644; 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 2031 GEPOL Volume 2225.6968 GEPOL Surface-area 1138.5333 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.19910207 1712.82214683 -3755.02124890 -6220.89583307 2465.87458416 -0.02063209 -4079.14884508 2036.94974301 2.00257707 77.000107097646 77.000107097646 154.000214195291 -124.855992177337 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 -2420.7519 -2420.1903 -2419.3017 -2103.0662 -524.3762 -524.3754 -281.2709 -281.1805 -281.1717 -280.7998 -279.2767 -279.2755 -279.2724 -279.2336 -279.2012 -219.3001 -218.7163 -217.8872 -184.3343 -163.6046 -163.5202 -163.3903 -163.0444 -162.9395 -162.7872 -162.1943 -162.0413 -162.0348 -134.0753 -134.0673 -134.0117 -32.6109 -31.5113 -26.1741 -25.1782 -24.3862 -23.8216 -23.0033 -22.2420 -21.8550 -21.8082 -20.7758 -20.0768 -19.9463 -18.0519 -17.4287 -17.0185 -16.3059 -15.9619 -15.7694 -15.3181 -15.0131 -14.8560 -14.7546 -14.2770 -13.9163 -13.8147 -13.6021 -13.3877 -13.1176 -13.1029 -12.9468 -12.7500 -12.4772 -12.4102 -11.9851 -11.8539 -11.7079 -11.6359 -11.5666 -11.2497 -10.8058 -10.4520 -9.8342 -9.2447 -9.0395 -8.5871 1.6979 2.6655 2.8267 3.1444 3.3328 3.4635 3.5244 3.8069 4.0942 4.2573 4.4049 4.6012 4.7974 4.8650 5.0104 5.0610 5.1349 5.3492 5.4395 5.4686 5.6488 5.7752 5.8680 5.9601 6.0384 6.1875 6.2861 6.4810 6.5006 6.6677 6.7283 6.9417 7.1176 7.2807 7.3876 7.4572 7.6160 7.8291 8.1333 8.1863 8.3476 8.4658 8.5789 8.8097 9.0193 9.0890 9.2025 9.3659 9.4803 9.7458 9.8196 9.8651 10.2465 10.2947 10.3757 10.7802 10.8234 10.9987 11.1971 11.2835 11.6512 11.8638 11.9408 12.0122 12.4715 12.5058 12.8051 12.8756 13.1653 13.2603 13.3851 13.4588 13.5452 13.5711 13.7326 13.8806 13.9485 13.9515 14.1778 14.3677 14.4801 14.5858 14.6270 14.8162 14.8878 14.9745 15.0437 15.0773 15.1572 15.2459 15.2852 15.4480 15.4919 15.6885 15.8143 15.9518 16.0384 16.2481 16.5054 16.7633 16.8721 16.9878 17.0497 17.1948 17.3862 17.5670 17.6067 17.9170 18.1678 18.3693 18.4789 18.7305 19.0283 19.2585 19.4652 19.8888 20.1831 20.3561 20.6995 20.8586 21.1082 21.1860 21.3516 21.8022 22.1176 22.2744 22.3622 22.5184 22.6004 22.6877 22.8069 23.1840 23.4190 23.6826 23.8760 23.9796 24.2299 24.4984 24.8785 24.9169 25.3427 25.4422 25.5827 25.8440 26.1064 26.4213 26.6442 26.8277 27.0033 27.0594 27.1441 27.5683 27.7237 27.8693 27.9786 28.2471 28.3802 28.5107 28.5440 28.8921 28.9571 29.1536 29.4853 29.5849 29.7790 29.9707 30.0946 30.3388 30.6484 30.7733 30.8571 31.1756 31.2267 31.4556 31.6337 31.7622 31.9577 32.2047 32.3820 32.4657 32.7336 33.0775 33.2425 33.3964 33.4605 33.6101 33.8843 34.1344 34.1952 34.4203 34.8102 34.9562 35.0660 35.3407 35.3614 35.6745 35.7771 35.8885 35.9975 36.3567 36.5167 36.9107 36.9275 37.1840 37.4829 37.8692 38.0908 38.3260 38.7478 38.8240 38.9540 39.0593 39.1828 39.5559 39.9302 40.0302 40.2124 40.4652 40.7141 40.9282 41.1856 41.2758 41.3187 41.5138 41.5586 41.6867 41.8754 42.1960 42.3021 42.4270 42.4929 42.5628 42.6976 42.9120 43.0809 43.2424 43.3834 43.3897 43.4870 43.9112 43.9646 44.0506 44.2000 44.2773 44.3776 44.7266 44.7996 44.9744 45.0544 45.1914 45.3186 45.6392 45.7176 45.8309 46.0763 46.2540 46.3942 46.4537 46.7114 46.9285 47.0511 47.2688 47.3508 47.5110 47.8494 48.1429 48.2056 48.3643 48.6646 48.8999 49.0793 49.1768 49.3562 49.4754 50.0131 50.1394 50.5024 50.5700 50.9619 51.1491 51.4143 51.8569 52.0357 52.3353 52.7288 52.9546 53.1433 53.3734 53.9256 53.9972 54.5873 54.7086 54.9396 54.9542 55.3487 55.5303 55.8665 56.0688 56.3973 56.5793 56.8361 57.2739 57.7710 58.2875 58.6197 58.6602 58.8593 59.2363 59.3802 59.7068 59.9079 60.4112 60.5213 60.7475 60.8024 61.1678 61.7749 62.1108 62.2372 62.4624 63.1251 63.2326 63.5935 64.0738 64.3592 64.8614 65.0879 65.2089 66.0298 66.3493 66.7209 67.0472 67.6527 67.7897 68.2197 68.7081 68.8056 69.6725 69.7650 70.5173 70.7536 70.8720 71.0935 71.1912 71.4378 71.8591 71.9537 72.2453 72.3256 72.5792 72.8058 72.9329 73.4107 73.7024 74.0217 74.3050 74.4662 74.6843 75.3946 75.8228 76.2356 76.5598 76.7166 76.9742 77.3225 77.5707 77.8176 77.8893 78.1520 78.5234 78.8722 78.9357 79.0443 79.3834 79.4303 79.7288 79.9938 80.2933 80.4410 80.6427 81.1719 81.2117 81.2413 81.3663 81.6098 81.7069 82.1869 82.4452 82.9271 83.3086 83.3815 83.7286 84.1432 84.2993 84.3580 84.4527 84.5369 84.7917 84.8648 85.3385 85.5665 85.5752 85.8559 85.8969 86.0388 86.1707 86.7062 86.7797 87.1331 87.1653 87.4342 87.6583 87.8568 88.2665 88.3813 88.5865 88.8383 88.9168 88.9553 89.3765 89.6090 89.7378 90.0083 90.2335 90.3463 90.7825 91.0702 91.2706 91.8207 91.9672 92.4547 92.5105 92.8327 92.9831 93.2230 93.4644 93.6186 93.6615 93.9671 94.1301 94.3281 94.7331 94.8546 95.0175 95.2041 95.7522 96.1028 96.5642 97.1581 97.3225 97.4803 97.7993 98.0203 98.1454 98.3591 98.3995 98.7539 98.9684 99.1243 99.7698 99.9075 100.3329 100.3713 100.6332 100.7585 100.9634 101.2214 101.3790 101.4957 101.6015 101.6525 101.8755 102.1513 102.4184 103.0172 103.2106 103.2873 103.3689 103.5068 104.1862 104.4857 104.7624 104.9041 105.2870 105.3876 105.5234 105.6871 105.7710 106.1168 106.6285 107.0820 107.1003 107.1177 107.4493 107.7470 108.4003 108.5427 108.9843 109.0870 109.4687 109.9959 110.0573 110.3738 110.5606 110.6202 110.9628 111.0921 111.2645 111.5244 111.6506 112.0461 112.3955 112.7726 112.8449 113.0636 113.4505 113.6175 113.7998 113.8211 114.1000 114.2027 114.2984 114.4114 114.5592 114.5878 115.1327 115.1784 115.2238 115.6166 115.7399 115.9810 116.1756 116.4321 116.7046 116.9470 117.2373 117.3713 117.5300 117.8944 118.1277 118.3625 118.4821 118.5348 118.7330 118.9138 119.5872 119.8434 120.7362 121.3234 121.4586 121.6120 121.9387 122.5342 122.5897 122.7533 123.0294 123.0458 123.1975 123.9434 124.4516 126.0726 126.1659 126.5390 127.0183 127.2525 128.1324 128.4295 128.4668 128.7233 129.1271 129.1780 129.3125 129.5192 129.9340 130.0152 130.0932 130.4791 131.4096 131.8983 132.1790 132.6829 132.9841 133.1650 133.4084 133.5382 133.5860 133.7497 133.9011 134.1006 134.4782 134.5462 134.6252 134.8462 135.0086 135.8571 136.4484 136.9901 138.1891 138.3621 139.2168 141.2176 141.3765 141.8468 142.3569 142.5827 142.7603 143.1175 143.2587 143.5722 143.6126 144.1145 144.8040 145.1647 145.2407 145.4070 145.5191 145.7393 146.2237 147.1194 147.2299 147.3335 148.0553 148.1448 148.2958 148.4197 148.5419 148.6219 148.7421 148.7933 149.0778 149.2656 149.3213 149.5360 149.9413 150.1797 150.3398 150.5204 150.6271 150.6842 150.9016 151.1315 152.4237 153.1093 153.5328 153.6227 153.7120 154.6478 155.1149 155.5784 155.8770 156.2785 156.4201 156.5699 156.8029 157.2019 157.6032 158.0572 158.1368 158.3153 158.4501 158.9734 159.8181 160.1245 161.0865 161.4624 162.6969 163.4726 166.5326 166.8405 167.5758 168.4721 172.5673 173.2410 179.3489 182.3235 183.3147 184.1934 185.8501 186.4757 187.1891 187.2992 188.6872 189.1471 189.4735 189.8251 189.9132 190.5594 191.2308 191.4152 191.6074 192.2027 192.8328 194.0356 195.4964 196.5778 198.8220 199.6349 200.2555 202.1591 211.1359 219.0734 231.6847 246.5454 247.0415 248.2427 250.9480 255.1970 257.7953 259.1969 261.6353 264.4558 432.1810 522.6132 532.2556 544.0882 620.3542 628.8758 636.2674 637.1784 645.7890 646.2349 646.3465 646.9635 650.7537 1202.9562 1203.5292 -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 -0.171750 -0.173117 -0.449700 0.629511 -0.338419 -0.339505 0.195570 -0.295877 -0.315126 -0.340796 -0.135336 0.059524 0.033585 -0.240703 -0.240640 0.098893 0.105903 0.105628 0.100843 0.097281 0.098802 0.087390 0.113371 0.110537 0.150409 0.163011 0.111536 0.055104 0.099724 0.092798 0.099054 0.074505 0.094643 0.088679 0.087352 0.087317 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 16.1717 16.1731 16.4497 14.3705 8.3384 8.3395 5.8044 6.2959 6.3151 6.3408 6.1353 5.9405 5.9664 6.2407 6.2406 0.9011 0.8941 0.8944 0.8992 0.9027 0.9012 0.9126 0.8866 0.8895 0.8496 0.8370 0.8885 0.9449 0.9003 0.9072 0.9009 0.9255 0.9054 0.9113 0.9126 0.9127 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 -0.1717 -0.1731 -0.4497 0.6295 -0.3384 -0.3395 0.1956 -0.2959 -0.3151 -0.3408 -0.1353 0.0595 0.0336 -0.2407 -0.2406 0.0989 0.1059 0.1056 0.1008 0.0973 0.0988 0.0874 0.1134 0.1105 0.1504 0.1630 0.1115 0.0551 0.0997 0.0928 0.0991 0.0745 0.0946 0.0887 0.0874 0.0873 2.2316 2.2756 2.0187 5.4447 2.1131 2.0842 3.8447 3.8814 3.9355 3.9439 3.9792 3.8692 3.8437 3.9176 3.9696 1.0040 1.0071 1.0086 1.0037 1.0141 1.0035 1.0005 0.9938 1.0061 1.0064 1.0235 0.9933 1.0230 0.9939 1.0082 1.0082 1.0137 1.0064 1.0031 1.0066 1.0068 2.2316 2.2756 2.0187 5.4447 2.1131 2.0842 3.8447 3.8814 3.9355 3.9439 3.9792 3.8692 3.8437 3.9176 3.9696 1.0040 1.0071 1.0086 1.0037 1.0141 1.0035 1.0005 0.9938 1.0061 1.0064 1.0235 0.9933 1.0230 0.9939 1.0082 1.0082 1.0137 1.0064 1.0031 1.0066 1.0068 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9573 1.0708 1.0781 0.9700 1.8513 1.2255 1.1536 0.8554 0.8572 0.9404 0.9593 0.9427 0.9804 0.9891 0.9889 0.9830 0.9922 0.9824 0.9917 0.9945 0.9801 0.9550 0.9500 0.9714 0.9773 0.9940 0.9810 0.9794 0.9695 0.9818 0.9792 0.9897 0.9915 0.9833 0.9897 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 -0.017916896 -2042.217018966392 11.37182 -10.14163 1.23019 -7.29446 7.24741 -0.04705 16.84804 -14.30016 2.54788 2.82972 7.19257