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 S S P O O C C C C 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 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.3836,1.8523,-.1678;-.3994,-1.0975,-1.5209;-1.5184,-.2286,.0284;-3.0074,-.4476,-.4973;-1.1713,-.7481,1.3719;.3683,2.0434,.0696;.9884,-1.7152,-.595;-4.0839,-.8118,.4008;.9498,1.8165,1.313;.8692,-2.8934,.1338;1.1416,2.4724,-1.0038;2.2045,-1.047,-.6652;-4.6042,.3802,1.1639;2.3151,2.0003,1.4708;1.9728,-3.3915,.8098;2.503,2.6768,-.829;3.305,-1.5562,.0094;3.0918,2.4341,.4042;3.1893,-2.7242,.7502;-4.853,-1.23,-.2459;-3.7499,-1.6009,1.0761;.3449,1.5024,2.1526;-.0745,-3.421,.1709;.6849,2.647,-1.9693;2.2918,-.134,-1.239;-3.8552,.7932,1.8408;-4.9437,1.1694,.4926;-5.4557,.0684,1.7701;2.7705,1.8118,2.4341;1.8818,-4.3057,1.3816;3.1036,3.0183,-1.662;4.2516,-1.0343,-.0427;4.1551,2.587,.5363;4.048,-3.1174,1.2789; 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 1102 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 832 ENuc 1911.9497644075 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 7.355e-06 Time for diagonalization 0.284 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.432 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.3836,1.8523,-.1678;-.3994,-1.0975,-1.5209;-1.5184,-.2286,.0284;-3.0074,-.4476,-.4973;-1.1713,-.7481,1.3719;.3683,2.0434,.0696;.9884,-1.7152,-.595;-4.0839,-.8118,.4008;.9498,1.8165,1.313;.8692,-2.8934,.1338;1.1416,2.4724,-1.0038;2.2045,-1.047,-.6652;-4.6042,.3802,1.1639;2.3151,2.0003,1.4708;1.9728,-3.3915,.8098;2.503,2.6768,-.829;3.305,-1.5562,.0094;3.0918,2.4341,.4042;3.1893,-2.7242,.7502;-4.853,-1.23,-.2459;-3.7499,-1.6009,1.0761;.3449,1.5024,2.1526;-.0745,-3.421,.1709;.6849,2.647,-1.9693;2.2918,-.134,-1.239;-3.8552,.7932,1.8408;-4.9437,1.1694,.4926;-5.4557,.0684,1.7701;2.7705,1.8118,2.4341;1.8818,-4.3058,1.3816;3.1036,3.0183,-1.662;4.2516,-1.0343,-.0427;4.1551,2.587,.5363;4.048,-3.1174,1.2789; 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" 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.3836,1.8523,-.1678;-.3994,-1.0975,-1.5209;-1.5184,-.2286,.0284;-3.0074,-.4476,-.4973;-1.1713,-.7481,1.3719;.3683,2.0434,.0696;.9884,-1.7152,-.595;-4.0839,-.8118,.4008;.9498,1.8165,1.313;.8692,-2.8934,.1338;1.1416,2.4724,-1.0038;2.2045,-1.047,-.6652;-4.6042,.3802,1.1639;2.3151,2.0003,1.4708;1.9728,-3.3915,.8098;2.503,2.6768,-.829;3.305,-1.5562,.0094;3.0918,2.4341,.4042;3.1893,-2.7242,.7502;-4.853,-1.23,-.2459;-3.7499,-1.6009,1.0761;.3449,1.5024,2.1526;-.0745,-3.421,.1709;.6849,2.647,-1.9693;2.2918,-.134,-1.239;-3.8552,.7932,1.8408;-4.9437,1.1694,.4926;-5.4557,.0684,1.7701;2.7705,1.8118,2.4341;1.8818,-4.3057,1.3816;3.1036,3.0183,-1.662;4.2516,-1.0343,-.0427;4.1551,2.587,.5363;4.048,-3.1174,1.2789; 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 2007 GEPOL Volume 2199.7920 GEPOL Surface-area 1162.0999 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.90393125 1911.94976441 -3742.85369566 -6319.64297438 2576.78927872 -0.02360792 -3656.63444356 1825.73051231 2.00283362 81.000106689874 81.000106689874 162.000213379748 -123.392046372300 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.8892 -2420.8694 -2102.8151 -524.4866 -522.7926 -281.2777 -280.9044 -280.8710 -280.0276 -280.0000 -279.9768 -279.9679 -279.9136 -279.8871 -279.8838 -279.8796 -279.8466 -279.8419 -279.3016 -219.4348 -219.4161 -184.1287 -163.7466 -163.7230 -163.6563 -163.6390 -163.5177 -163.5025 -133.8708 -133.8469 -133.8106 -32.3479 -29.9865 -27.1056 -27.0169 -25.1192 -24.7231 -24.0529 -23.7725 -23.7356 -22.8289 -22.3128 -20.7210 -19.7239 -19.6876 -19.2830 -19.1367 -18.0641 -17.1007 -16.9692 -16.2366 -16.0440 -15.5110 -15.3870 -15.3351 -15.1118 -14.9294 -14.4190 -14.3343 -14.3225 -14.1188 -13.8709 -13.6472 -13.4337 -12.9987 -12.9088 -12.7663 -12.1297 -12.0949 -12.0048 -11.9507 -11.7857 -11.4291 -11.1930 -10.8919 -10.2038 -9.7083 -9.5896 -9.4778 -9.4160 -8.8772 0.6992 1.2136 1.3125 1.5482 1.8757 2.5759 3.0950 3.3872 3.7758 3.9613 3.9922 4.3088 4.4291 4.5641 4.6950 4.8966 5.0444 5.1254 5.3440 5.3704 5.5096 5.6055 5.6765 5.7677 5.8740 5.9916 6.1859 6.2690 6.4617 6.7521 6.8225 7.0184 7.2178 7.3268 7.5034 7.7863 7.8784 8.0178 8.1238 8.2895 8.3422 8.5220 8.6061 8.6717 8.8163 8.8481 8.9138 8.9534 9.0086 9.1214 9.2581 9.3415 9.7576 10.0064 10.1310 10.2535 10.4505 10.6020 10.8134 10.9862 11.1073 11.2430 11.3578 11.4428 11.6143 11.8221 11.9220 12.2068 12.3308 12.4150 12.5042 12.7208 12.8865 12.9234 13.0533 13.2670 13.3745 13.4573 13.6802 13.7129 13.7745 13.9038 13.9450 14.0025 14.1637 14.2868 14.3116 14.4129 14.5803 14.6114 14.8438 14.8856 15.1333 15.2554 15.3885 15.5468 15.7491 15.7837 15.9093 15.9518 15.9911 16.1756 16.3489 16.5032 16.6541 16.8745 16.9363 17.3124 17.3682 17.4604 17.7066 17.9395 18.0630 18.2197 18.4781 18.5955 18.7514 18.9320 19.1552 19.3525 19.6909 20.0168 20.1189 20.2406 20.3321 20.5154 20.8751 21.0010 21.0898 21.3129 21.4468 21.6253 21.6682 21.8181 21.9392 22.1158 22.2306 22.5644 22.6549 22.9392 22.9486 23.2443 23.2857 23.4408 23.4823 23.7675 24.0309 24.1005 24.4200 24.5378 24.6650 24.9580 25.1249 25.3449 25.4880 25.6035 25.7622 25.9738 26.1065 26.4394 26.6720 26.9545 27.1323 27.4139 27.5993 27.7970 28.1553 28.2950 28.6389 28.6922 28.7815 29.0095 29.3446 29.4125 29.5310 29.7094 29.9147 29.9647 30.1749 30.3911 30.4783 30.5942 30.9201 31.0668 31.3881 31.5818 31.6446 32.0392 32.1783 32.2885 32.5379 32.7441 32.8677 32.9502 33.0127 33.4782 33.6658 33.7021 33.9390 34.2539 34.4735 34.8107 34.8630 35.0255 35.1680 35.3588 35.4919 35.8118 35.9081 36.0689 36.3320 36.4804 36.5950 36.6889 37.1266 37.1514 37.3782 37.5578 37.8676 37.9713 38.1326 38.3817 38.5229 38.5642 38.6879 38.7388 38.8322 38.9644 39.2204 39.3492 39.4338 39.5484 39.5765 40.0954 40.2381 40.4888 40.5334 40.7630 40.9465 41.1636 41.2335 41.3105 41.6720 41.7025 42.0218 42.1965 42.2898 42.5177 42.5767 42.7576 43.0622 43.2424 43.2928 43.5912 43.6952 43.8923 43.9979 44.1545 44.3932 44.5665 44.6522 44.9456 45.1378 45.3316 45.5043 45.6489 45.9094 46.0699 46.2282 46.4640 46.6307 46.7327 46.8723 46.9508 47.2379 47.4371 47.6934 47.7477 47.8285 48.0645 48.2235 48.4371 48.6030 48.6894 49.1294 49.3828 49.4850 49.8392 49.9299 50.2157 50.5396 50.8061 50.9530 51.1954 51.3315 51.7077 52.0884 52.2783 52.5206 52.7203 52.9454 53.4341 53.5930 53.7558 53.8236 54.3069 54.5665 54.7209 54.9499 55.3102 55.4773 55.7321 55.8829 55.9657 56.2550 56.4671 56.7247 56.8859 57.2542 57.4381 57.5087 57.6741 57.8133 57.8973 58.3548 58.5569 58.7951 59.3643 59.4669 59.8542 60.1884 60.7196 61.4417 61.7586 62.1617 62.4870 62.5826 63.3055 63.5720 63.7358 63.8105 64.2982 64.3210 64.4868 64.9275 65.1432 65.4491 65.6076 65.7070 65.9293 66.1462 66.3460 66.6404 66.7267 67.3036 67.4698 67.8453 67.9664 68.1503 68.3858 69.3407 69.4632 69.6969 70.2254 71.1628 71.3479 71.7349 71.8412 72.0756 72.4959 72.8954 73.6584 74.1200 74.7048 74.7621 74.9995 75.2400 75.4969 76.2763 76.3052 76.5451 76.6612 76.9464 77.1144 77.3224 77.4301 77.6104 77.7425 77.8804 78.0069 78.0733 78.6859 78.7731 78.8374 79.0232 79.1049 79.3817 79.5383 79.8768 79.9952 80.2815 80.5939 80.7608 80.9966 81.2473 81.4852 81.7059 81.8719 82.1021 82.3109 82.4804 82.7774 83.0005 83.1583 83.6020 84.0268 84.1539 84.2125 84.5416 84.6678 84.8989 84.9365 85.2465 85.4455 85.6304 85.8698 85.8826 86.0319 86.1424 86.2951 86.3999 86.5671 86.8287 86.9121 87.0033 87.2418 87.4044 87.6167 87.7817 87.9760 88.1705 88.2377 88.6688 88.7869 88.9630 89.1090 89.2027 89.3948 89.5044 89.6541 89.7302 89.8390 90.0983 90.2914 90.5066 90.9096 90.9684 91.0552 91.3236 91.3640 91.4124 91.6712 92.1272 92.2021 92.8485 93.0814 93.1676 93.2887 93.3957 93.5966 93.6534 93.9033 93.9544 93.9943 94.4074 94.5388 94.8311 94.8907 95.1710 95.3807 95.9909 96.2356 96.3768 96.6327 96.8327 97.0358 97.1537 97.2761 97.3763 97.6426 97.7673 98.1061 98.7447 98.9379 99.1389 99.2338 99.4030 99.5575 99.7089 100.4154 100.6142 100.7720 101.0400 101.2685 101.8056 102.1107 102.3110 102.5513 102.6276 102.7209 102.8070 102.9897 103.6427 103.9819 105.1724 105.3891 105.4471 105.5589 105.6129 105.7205 105.7383 105.9370 106.0242 106.1528 106.3963 106.6359 106.9950 107.1933 107.2899 107.5218 107.5826 107.7007 107.8020 107.8617 108.1470 108.3986 108.8446 108.9708 109.1145 109.4349 109.6116 109.6864 109.7614 110.0189 110.3752 110.5163 110.9809 111.5387 111.7965 112.2056 112.3000 112.9170 113.5690 113.6663 113.8689 114.1336 114.4567 114.6204 114.9004 114.9552 115.1070 115.2090 115.4034 115.6841 116.6504 116.8259 117.0958 117.2584 117.3063 117.3137 117.6667 117.8221 118.0505 118.4146 118.4717 118.8385 118.9273 119.1895 119.4035 119.4183 119.5214 119.6599 119.9450 120.4252 120.4987 120.7536 121.0677 121.1932 121.4106 121.6280 121.8223 121.8692 122.2019 122.3903 122.5844 122.8175 125.2812 125.3661 126.2369 126.6724 126.7815 126.9169 128.1839 128.5534 128.5870 128.9428 129.0548 129.2741 129.3313 129.4579 129.8795 130.1517 130.3555 130.5131 131.3377 131.6550 131.8952 132.1281 132.6050 132.7448 133.0133 133.1196 133.1989 133.6588 133.9801 134.1871 134.4109 134.7202 135.3139 135.4480 136.7330 137.7943 137.9730 138.0547 138.2563 138.3022 138.4956 138.6832 141.3813 141.5141 141.7560 142.4195 142.9306 143.2717 143.4428 143.6467 143.9344 144.0368 144.2738 144.3568 144.5488 144.6882 145.9778 146.3973 146.6131 146.6686 147.1821 148.1298 148.2319 148.3396 148.3731 148.4094 148.5034 148.6302 148.8854 149.4937 150.1129 150.4094 150.5563 150.6413 150.9859 151.1351 152.1622 152.3866 153.3420 154.1506 154.5388 154.6828 155.7949 156.6624 156.7304 156.8526 157.3816 157.5468 158.1413 159.1073 159.2223 162.1064 162.7327 164.0837 164.7085 164.7843 166.0728 167.3840 167.4884 168.8707 170.1924 170.9468 171.1113 175.1600 176.5108 176.8258 177.7574 181.7702 181.9911 182.6563 185.4756 185.8815 188.0562 188.1861 188.3431 188.7059 189.1602 190.0761 190.3003 190.8627 191.6208 192.5759 192.8178 196.6603 197.1514 197.9325 198.7650 212.3400 217.4429 235.8951 247.4325 248.7995 256.3903 256.7604 262.1672 262.2975 446.2586 541.2607 542.9272 614.1239 618.8879 629.2285 629.6215 633.8983 634.0958 634.6261 634.8369 635.6981 636.2708 636.5885 646.3673 656.4015 656.4901 1194.9424 1203.0170 -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 S S P O O C C C C 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 -0.134614 -0.142986 0.714706 -0.370205 -0.594070 0.057960 0.052554 0.044534 -0.094147 -0.112800 -0.119724 -0.114811 -0.257700 -0.173261 -0.176354 -0.165792 -0.201654 -0.128509 -0.104989 0.105923 0.099410 0.140239 0.139413 0.136323 0.171674 0.086571 0.092579 0.100503 0.157970 0.158291 0.157096 0.156767 0.158825 0.160278 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 S S P O O C C C C 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 16.1346 16.1430 14.2853 8.3702 8.5941 5.9420 5.9474 5.9555 6.0941 6.1128 6.1197 6.1148 6.2577 6.1733 6.1764 6.1658 6.2017 6.1285 6.1050 0.8941 0.9006 0.8598 0.8606 0.8637 0.8283 0.9134 0.9074 0.8995 0.8420 0.8417 0.8429 0.8432 0.8412 0.8397 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 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 -0.1346 -0.1430 0.7147 -0.3702 -0.5941 0.0580 0.0526 0.0445 -0.0941 -0.1128 -0.1197 -0.1148 -0.2577 -0.1733 -0.1764 -0.1658 -0.2017 -0.1285 -0.1050 0.1059 0.0994 0.1402 0.1394 0.1363 0.1717 0.0866 0.0926 0.1005 0.1580 0.1583 0.1571 0.1568 0.1588 0.1603 2.3204 2.3096 5.3545 2.1088 1.9924 3.6817 3.7470 3.8648 3.8430 3.9084 3.8967 3.8154 3.9032 3.8896 3.9330 3.8954 3.9440 3.8400 3.8702 0.9899 1.0036 1.0135 1.0031 1.0129 0.9862 1.0151 1.0027 1.0110 0.9908 0.9895 0.9902 0.9943 0.9897 0.9875 2.3204 2.3096 5.3545 2.1088 1.9924 3.6817 3.7470 3.8648 3.8430 3.9084 3.8967 3.8154 3.9032 3.8896 3.9330 3.8954 3.9440 3.8400 3.8702 0.9899 1.0036 1.0135 1.0031 1.0129 0.9862 1.0151 1.0027 1.0110 0.9908 0.9895 0.9902 0.9943 0.9897 0.9875 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1221 0.9445 1.1060 0.9518 1.1697 1.8261 0.8584 1.3239 1.3401 1.3556 1.3387 0.9575 0.9758 0.9977 1.4110 0.9842 1.4260 0.9904 1.4127 0.9968 1.4079 0.9664 0.9845 0.9860 0.9809 1.3769 0.9899 1.4007 0.9804 1.3921 0.9899 1.4141 0.9843 0.9863 0.9772 0 2 0 5 1 2 1 6 2 3 2 4 3 7 5 8 5 10 6 9 6 11 7 12 7 19 7 20 8 13 8 21 9 14 9 22 10 15 10 23 11 16 11 24 12 25 12 26 12 27 13 17 13 28 14 18 14 29 15 17 15 30 16 18 16 31 17 32 18 33 -0.019116975 -1830.923048226683 1.89953 -1.24307 0.65646 -0.70497 0.79726 0.09229 7.09489 -7.14015 -0.04526 0.66446 1.68893