Orca 5.0.4 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 36 37 S S P O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 3 3 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 5 5 5 5 5 5 5 5 247.20956099999984 AuxInfo=1/0/N:12,13,15,10,11,8,9,14,6,7,5,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(14,15)/CRV:11.1,13.4/rA:38nSSP4OO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s6;s7;s8;s9;s4;s14;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:1.4124,.0159,-1.0489;-1.8245,-.4976,-.8833;-.2754,.5314,.0406;-.5843,2.0297,-.4292;-.1451,.3085,1.5047;2.731,-.1217,.2444;-1.4613,-2.2138,-.293;3.5452,1.1582,.3628;-2.1453,-2.4785,1.0429;3.5896,-1.3157,-.1379;-1.8923,-3.162,-1.3997;2.7597,2.3873,.7865;-1.7204,-3.8011,1.6678;-1.6411,2.7938,.1961;-1.1303,3.5954,1.3677;2.2217,-.3295,1.186;-.3757,-2.2809,-.1757;4.0585,1.35,-.5838;4.3295,.9593,1.1001;-1.9074,-1.67,1.7347;-3.2295,-2.4609,.9021;4.0714,-1.177,-1.1073;3.0075,-2.236,-.1745;4.3783,-1.4478,.6049;-1.3708,-2.9506,-2.3327;-2.9661,-3.1024,-1.5858;-1.6612,-4.1912,-1.1228;2.0622,2.7077,.0131;3.4345,3.223,.9755;2.1944,2.209,1.7027;-2.0142,-4.6622,1.067;-2.179,-3.9216,2.6501;-.6381,-3.8439,1.8058;-2.4616,2.138,.4998;-2.0226,3.4474,-.5873;-1.9354,4.2305,1.7395;-.8056,2.9563,2.188;-.3021,4.2436,1.0794; 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 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 820 ENuc 1575.3528205742 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 1.195e-04 Time for diagonalization 0.281 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.239 sec Total time needed 0.523 sec 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 247.20956099999984 AuxInfo=1/0/N:12,13,15,10,11,8,9,14,6,7,5,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(14,15)/CRV:11.1,13.4/rA:38nSSP4OO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s6;s7;s8;s9;s4;s14;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:1.4124,.0159,-1.0489;-1.8245,-.4976,-.8833;-.2754,.5314,.0406;-.5843,2.0297,-.4292;-.1451,.3085,1.5047;2.731,-.1217,.2444;-1.4613,-2.2138,-.293;3.5452,1.1582,.3628;-2.1453,-2.4785,1.0429;3.5896,-1.3157,-.1379;-1.8923,-3.162,-1.3997;2.7597,2.3873,.7865;-1.7204,-3.8011,1.6678;-1.6411,2.7938,.1961;-1.1303,3.5954,1.3677;2.2217,-.3295,1.186;-.3757,-2.2809,-.1757;4.0585,1.35,-.5838;4.3295,.9593,1.1001;-1.9074,-1.67,1.7347;-3.2295,-2.4609,.9021;4.0714,-1.177,-1.1073;3.0075,-2.236,-.1745;4.3783,-1.4478,.6049;-1.3708,-2.9506,-2.3327;-2.9661,-3.1024,-1.5858;-1.6612,-4.1912,-1.1228;2.0622,2.7077,.0131;3.4345,3.223,.9755;2.1944,2.209,1.7027;-2.0142,-4.6622,1.067;-2.179,-3.9216,2.6501;-.6381,-3.8439,1.8058;-2.4616,2.138,.4998;-2.0226,3.4474,-.5873;-1.9354,4.2305,1.7395;-.8056,2.9563,2.188;-.3021,4.2436,1.0794; 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" 247.20956099999984 AuxInfo=1/0/N:12,13,15,10,11,8,9,14,6,7,5,4,3,1,2/E:(1,2)(4,5)(6,7)(9,10)(14,15)/CRV:11.1,13.4/rA:38nSSP4OO1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s7;s6;s7;s8;s9;s4;s14;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:1.4124,.0159,-1.0489;-1.8245,-.4976,-.8833;-.2754,.5314,.0406;-.5843,2.0297,-.4292;-.1451,.3085,1.5047;2.731,-.1217,.2444;-1.4613,-2.2138,-.293;3.5452,1.1582,.3628;-2.1453,-2.4785,1.0429;3.5896,-1.3157,-.1379;-1.8923,-3.162,-1.3997;2.7597,2.3873,.7865;-1.7204,-3.8011,1.6678;-1.6411,2.7938,.1961;-1.1303,3.5954,1.3677;2.2217,-.3295,1.186;-.3757,-2.2809,-.1757;4.0585,1.35,-.5838;4.3295,.9593,1.1001;-1.9074,-1.67,1.7347;-3.2295,-2.4609,.9021;4.0714,-1.177,-1.1073;3.0075,-2.236,-.1745;4.3783,-1.4478,.6049;-1.3708,-2.9506,-2.3327;-2.9661,-3.1024,-1.5858;-1.6612,-4.1912,-1.1228;2.0622,2.7077,.0131;3.4345,3.223,.9755;2.1944,2.209,1.7027;-2.0142,-4.6622,1.067;-2.179,-3.9216,2.6501;-.6381,-3.8439,1.8058;-2.4616,2.138,.4998;-2.0226,3.4474,-.5873;-1.9354,4.2305,1.7395;-.8056,2.9563,2.188;-.3021,4.2436,1.0794; 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 2231 GEPOL Volume 2064.6850 GEPOL Surface-area 1130.8510 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1683.32754780 1575.35282057 -3258.68036838 -5448.88372604 2190.20335766 -0.01829174 -3361.86039137 1678.53284357 2.00285649 73.000053616942 73.000053616942 146.000107233884 -109.969675592055 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.5459 -2420.5294 -2102.6379 -524.3559 -522.6188 -281.2135 -280.7503 -280.6974 -279.4582 -279.4197 -279.3254 -279.3250 -279.2305 -279.0970 -279.0351 -219.1018 -219.0870 -183.9455 -163.4091 -163.3905 -163.3188 -163.3023 -163.1913 -163.1823 -133.6884 -133.6676 -133.6260 -32.1957 -29.8082 -25.8077 -25.6706 -24.1822 -23.4744 -23.2530 -22.6924 -22.1887 -20.6219 -20.2378 -20.1097 -18.6518 -18.3136 -17.7457 -16.4489 -15.9769 -15.7045 -15.3195 -15.2534 -14.6478 -14.4387 -14.3792 -14.2515 -14.0902 -13.6077 -13.4466 -13.2545 -13.0233 -12.9819 -12.9141 -12.5925 -12.4928 -12.0466 -12.0127 -11.7761 -11.6532 -11.5761 -11.5192 -11.3533 -11.1753 -11.0198 -10.6928 -10.2586 -9.6273 -9.1503 1.7562 2.3391 2.8371 3.1954 3.4215 3.6628 3.7674 4.1214 4.1788 4.2012 4.3644 4.4843 4.6737 4.8515 5.0279 5.1268 5.2195 5.5207 5.6090 5.6475 5.6928 5.8283 6.0129 6.0741 6.1136 6.1647 6.3581 6.3814 6.4983 6.5498 6.9444 7.0377 7.1449 7.4545 7.6756 7.7494 7.8202 7.9544 7.9817 8.1018 8.3955 8.4389 8.7688 8.7905 8.9513 9.1249 9.1671 9.3743 9.4074 9.6399 9.7288 9.8983 10.1209 10.3232 10.4683 10.7520 10.7577 10.8906 11.4872 11.5411 11.8129 12.0255 12.1819 12.2744 12.3537 12.4371 12.7362 12.9406 13.0664 13.2011 13.4299 13.4520 13.5578 13.7606 13.9641 13.9680 13.9982 14.0990 14.2415 14.3145 14.3986 14.5771 14.6829 14.7346 14.7449 14.9003 14.9988 15.1053 15.1449 15.2852 15.4002 15.4430 15.5261 15.5796 15.7331 16.0540 16.1046 16.1695 16.2617 16.5021 16.6785 16.7740 17.0089 17.0752 17.2925 17.4046 17.6310 17.9276 17.9805 18.0764 18.2561 18.4662 18.8285 18.9774 19.2493 19.3212 19.4953 19.7379 19.8990 20.1305 20.3497 20.5691 20.8401 20.8698 21.3707 21.4280 21.7712 22.0142 22.4884 22.8576 23.0942 23.2003 23.2634 23.8728 24.0192 24.1831 24.3115 24.3978 24.6203 24.9634 25.2471 25.4259 25.5315 25.7750 25.9683 26.0404 26.1076 26.5331 26.7975 26.9268 27.0545 27.0971 27.3923 27.6432 27.6610 28.0405 28.2847 28.3856 28.5510 28.8582 28.9236 29.0003 29.1273 29.4805 29.6133 29.7911 29.8624 29.9216 30.2684 30.4524 30.7094 30.8357 30.9471 31.2344 31.4895 31.5538 31.9671 32.0459 32.1494 32.1764 32.3667 32.6219 32.8765 32.9945 33.0452 33.2443 33.5207 33.7077 33.9372 34.0951 34.2467 34.4575 34.6889 34.7226 34.8373 34.9374 35.2621 35.3881 35.4923 35.6853 35.8638 35.9738 36.3079 36.4316 36.5675 36.9474 37.2903 37.4407 37.6659 37.9859 38.2357 38.3902 38.6919 39.0131 39.2193 39.3971 39.5407 39.7969 40.0215 40.2909 40.3683 40.7841 40.9342 40.9958 41.0862 41.1995 41.2737 41.3449 41.4896 41.5851 41.8263 41.8634 41.9698 42.1017 42.3014 42.4072 42.5470 42.6143 42.7250 42.9426 43.0330 43.1060 43.2569 43.3284 43.6528 43.8139 43.8758 43.9198 44.0304 44.2072 44.5754 44.6388 44.7241 44.8784 45.0958 45.2108 45.3992 45.6799 45.8343 45.8807 46.1185 46.2297 46.3418 46.5633 46.7838 47.0008 47.2362 47.3015 47.4782 47.7005 47.8497 48.0628 48.2790 48.6068 48.7551 48.8079 49.2791 49.3133 49.8178 50.2058 50.3048 50.5391 50.9699 51.3554 51.7482 52.0635 52.5112 52.9153 53.1284 53.7162 53.8465 53.9772 54.2859 54.4658 54.9507 55.1421 55.2935 55.8275 56.3240 56.6336 57.0572 57.1144 57.3133 57.6414 58.1528 58.3422 58.6821 58.9508 59.4047 59.6781 59.7849 59.8719 60.3009 60.6460 60.7065 60.8786 60.9985 61.8655 62.2999 62.7517 63.0296 63.4490 64.0883 64.4529 64.7558 65.1368 65.3774 65.4813 65.8925 66.1855 66.9601 67.1806 67.3050 67.6735 68.4087 68.6602 68.6647 69.1394 69.4256 69.8188 70.5485 70.6183 70.7979 71.1298 71.3846 71.5999 71.6722 71.7062 72.2565 72.4307 72.5431 72.8458 72.9235 73.2183 73.4306 73.5861 73.6866 73.9368 74.3440 74.4982 74.6907 75.5075 75.6714 75.7978 76.3084 76.6482 77.1656 77.3170 77.8256 78.1403 78.8214 78.8636 79.1491 79.2306 79.3776 79.4515 79.6285 79.8359 79.9726 80.4419 80.5303 80.5978 81.0013 81.3537 81.5518 81.9304 82.1036 82.1983 82.2998 82.6924 82.7980 82.9136 83.3269 83.4925 83.5984 83.8345 83.9206 84.2293 84.3380 84.4673 84.8111 84.9936 85.0636 85.1714 85.3753 85.5709 86.0175 86.0870 86.2923 86.6238 86.7180 86.8560 86.9852 87.1429 87.2491 87.4650 87.6644 87.9832 88.1916 88.4688 88.5610 88.7814 89.0186 89.1644 89.2436 89.3145 89.4483 89.6794 89.9641 90.1099 90.2841 90.3398 90.7757 91.1489 91.3376 91.4004 91.7741 92.1759 92.4074 92.6352 92.9520 93.1557 93.7221 93.7895 93.9998 94.0301 94.2092 94.5050 94.7779 94.8487 94.9951 95.2073 95.3603 96.0259 96.3599 96.4918 96.8170 97.1165 97.4063 97.8296 97.9979 98.0886 98.5304 98.7018 98.9173 99.1178 99.2442 99.2921 99.5841 99.9580 100.1700 100.2092 100.6051 100.9949 101.2818 101.4588 101.7848 101.8840 101.9643 102.1661 102.2875 102.3904 102.7253 102.9508 103.0673 103.4774 103.5239 103.9755 104.0604 104.4167 104.7821 105.3070 105.4891 106.1101 106.6181 106.7074 107.0166 107.2775 107.4517 107.7544 107.8035 107.8672 108.1150 108.3784 108.5339 108.6727 108.8324 109.0487 109.2034 109.2196 109.4722 109.6057 109.9640 110.1517 110.2295 110.3961 110.6627 110.8380 110.9293 111.0437 111.2697 111.4037 111.6681 112.0879 112.2533 112.3963 112.7860 112.9698 113.0641 113.3307 113.4742 113.7085 113.8602 114.1289 114.2000 114.3324 114.6474 114.7406 114.8405 114.9073 115.0450 115.3996 115.4751 115.7590 115.7995 116.0597 116.2195 116.5909 116.8759 117.1175 117.2034 117.5855 118.1201 118.3039 118.4921 118.9352 119.0374 119.2670 119.5735 119.6798 119.8166 119.8581 120.4529 120.6379 120.7553 120.9405 121.0956 121.3021 121.5291 121.8405 122.2385 122.3361 122.8634 123.0150 123.7840 124.0709 124.5056 125.3503 125.8384 126.0492 126.5673 126.7269 126.9179 127.1140 127.6869 127.9758 128.3488 128.4766 128.8020 129.0923 129.3929 129.6440 129.8165 130.0358 130.4022 130.7787 130.9461 131.1768 132.0639 132.2542 132.5144 132.6545 133.1990 133.2660 133.7005 133.7192 134.4677 134.6045 134.7828 134.8215 135.3608 135.5995 136.2633 136.3040 136.5747 136.9495 137.1997 137.8875 138.3297 138.5501 138.6735 139.3344 140.2147 140.7175 141.2813 141.4475 141.9763 142.1301 142.6909 142.9607 143.3388 143.5482 143.8913 144.0806 144.2435 144.3576 145.1130 145.3623 145.3876 145.6147 145.8445 146.0419 146.3520 146.8413 147.1104 147.3681 147.7896 147.9993 148.1882 148.2553 148.3264 148.6454 148.9692 149.1246 149.5277 149.6461 150.0310 150.1430 150.3648 150.4873 150.5274 150.6587 150.9026 151.0296 152.0065 152.0674 152.1674 152.2574 152.4444 152.7376 152.9837 153.4849 153.5248 153.8988 154.1581 154.2097 154.8901 155.2272 156.0023 156.1864 156.2134 156.5987 156.7553 157.0425 157.1046 157.6462 157.8456 158.0602 158.1742 158.6888 158.9511 159.4028 159.5588 160.0285 160.1464 161.5660 162.7538 165.1303 167.5181 169.4915 170.8619 175.2510 176.6143 177.0319 177.5654 183.9830 184.7341 186.0611 188.1435 188.4210 188.9389 189.4332 189.7849 190.4546 190.9447 191.4593 191.5185 192.0252 193.4862 195.4284 195.8103 198.1893 199.3763 213.8696 218.0272 235.4396 248.1402 249.0437 256.7971 257.7896 262.4455 262.9993 446.6111 531.1967 533.7983 628.5458 629.8138 636.1625 639.7169 640.4836 645.9045 646.5073 646.9062 647.4281 647.5379 1195.6814 1203.4094 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S P O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.196296 -0.208771 0.739032 -0.361827 -0.617034 0.058956 0.079807 -0.100100 -0.105877 -0.276510 -0.276842 -0.274994 -0.282544 0.048865 -0.262597 0.091726 0.066639 0.068926 0.075858 0.074099 0.068673 0.097934 0.103055 0.096941 0.102316 0.099840 0.099812 0.070695 0.100338 0.081037 0.084331 0.095764 0.085450 0.088477 0.107061 0.102734 0.085499 0.089527 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 S S P O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 16.1963 16.2088 14.2610 8.3618 8.6170 5.9410 5.9202 6.1001 6.1059 6.2765 6.2768 6.2750 6.2825 5.9511 6.2626 0.9083 0.9334 0.9311 0.9241 0.9259 0.9313 0.9021 0.8969 0.9031 0.8977 0.9002 0.9002 0.9293 0.8997 0.9190 0.9157 0.9042 0.9146 0.9115 0.8929 0.8973 0.9145 0.9105 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 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 1.0000 1.0000 -0.1963 -0.2088 0.7390 -0.3618 -0.6170 0.0590 0.0798 -0.1001 -0.1059 -0.2765 -0.2768 -0.2750 -0.2825 0.0489 -0.2626 0.0917 0.0666 0.0689 0.0759 0.0741 0.0687 0.0979 0.1031 0.0969 0.1023 0.0998 0.0998 0.0707 0.1003 0.0810 0.0843 0.0958 0.0854 0.0885 0.1071 0.1027 0.0855 0.0895 2.2835 2.2933 5.3982 2.0787 1.9618 3.8115 3.8330 3.8772 3.8884 3.9378 3.9260 3.9314 3.9562 3.8575 3.9252 1.0447 1.0376 1.0127 1.0080 1.0330 1.0162 1.0017 1.0084 1.0022 1.0117 1.0026 0.9991 1.0197 1.0080 1.0073 1.0005 1.0034 0.9994 1.0075 0.9919 1.0097 1.0186 1.0011 2.2835 2.2933 5.3982 2.0787 1.9618 3.8115 3.8330 3.8772 3.8884 3.9378 3.9260 3.9314 3.9562 3.8575 3.9252 1.0447 1.0376 1.0127 1.0080 1.0330 1.0162 1.0017 1.0084 1.0022 1.0117 1.0026 0.9991 1.0197 1.0080 1.0073 1.0005 1.0034 0.9994 1.0075 0.9919 1.0097 1.0186 1.0011 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1573 0.9097 1.1606 0.9072 1.1535 1.7879 0.8471 0.9553 0.9505 0.9849 0.9614 0.9412 0.9897 0.9344 0.9962 0.9921 0.9317 0.9948 0.9969 0.9860 0.9957 0.9842 0.9945 0.9857 0.9827 0.9904 0.9967 0.9930 0.9946 0.9955 0.9924 0.9636 0.9865 0.9784 0.9851 0.9854 0.9890 0 2 0 5 1 2 1 6 2 3 2 4 3 13 5 7 5 9 5 15 6 8 6 10 6 16 7 11 7 17 7 18 8 12 8 19 8 20 9 21 9 22 9 23 10 24 10 25 10 26 11 27 11 28 11 29 12 30 12 31 12 32 13 14 13 33 13 34 14 35 14 36 14 37 -0.018000791 -1683.345548593590 5.45310 -5.25993 0.19317 -6.32792 5.97392 -0.35400 9.80738 -9.89448 -0.08710 0.41257 1.04868