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 S S S P O O 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 1 1 1 2 3 3 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 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.0343,-.9518,-1.0674;-3.7219,.1127,1.0521;1.1404,-.3886,2.0961;1.3488,.0313,.2314;2.7466,-.3033,-.4737;1.2206,1.5981,-.0287;-1.4812,-1.0575,-.052;-2.1558,.2835,.154;3.3337,-1.6193,-.4082;1.3418,2.2108,-1.3303;-4.8242,-.4861,-.2634;4.4202,-1.674,.6337;2.6484,2.9537,-1.4475;-5.2244,.5789,-1.2644;-1.2274,-1.5291,.897;-2.1204,-1.7447,-.6081;-2.3202,.7961,-.7947;-1.5358,.9372,.7691;2.567,-2.3719,-.211;3.7323,-1.8132,-1.4029;1.2401,1.4674,-2.124;.4962,2.8929,-1.4169;-4.3643,-1.3425,-.7596;-5.7035,-.8694,.2571;4.8955,-2.655,.6011;5.1895,-.925,.4488;4.0219,-1.5265,1.6363;2.6836,3.461,-2.4126;2.7488,3.712,-.6707;3.505,2.2825,-1.3922;-5.8947,.1565,-2.0156;-5.7446,1.4035,-.7779;-4.3626,.9883,-1.7926; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1511.2003788268 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 1.628e-04 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.371 sec 16 16 16 15 8 8 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 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.0343,-.9518,-1.0674;-3.7219,.1127,1.0521;1.1404,-.3886,2.0961;1.3488,.0313,.2314;2.7466,-.3033,-.4737;1.2206,1.5981,-.0287;-1.4812,-1.0575,-.052;-2.1558,.2835,.154;3.3337,-1.6193,-.4082;1.3418,2.2108,-1.3303;-4.8242,-.4861,-.2634;4.4202,-1.674,.6337;2.6484,2.9537,-1.4475;-5.2244,.5789,-1.2644;-1.2274,-1.5291,.897;-2.1204,-1.7447,-.6081;-2.3202,.7961,-.7947;-1.5358,.9372,.7691;2.567,-2.3719,-.211;3.7323,-1.8132,-1.4029;1.2401,1.4674,-2.124;.4962,2.8929,-1.4169;-4.3643,-1.3425,-.7596;-5.7035,-.8694,.2571;4.8955,-2.655,.6011;5.1895,-.925,.4488;4.0219,-1.5265,1.6363;2.6836,3.461,-2.4126;2.7488,3.712,-.6707;3.505,2.2825,-1.3922;-5.8947,.1565,-2.0156;-5.7446,1.4035,-.7779;-4.3626,.9883,-1.7926; 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" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.0343,-.9518,-1.0674;-3.7219,.1127,1.0521;1.1404,-.3886,2.0961;1.3488,.0313,.2314;2.7466,-.3033,-.4737;1.2206,1.5981,-.0287;-1.4812,-1.0575,-.052;-2.1558,.2835,.154;3.3337,-1.6193,-.4082;1.3418,2.2108,-1.3303;-4.8242,-.4861,-.2634;4.4202,-1.674,.6337;2.6484,2.9537,-1.4475;-5.2244,.5789,-1.2644;-1.2274,-1.5291,.897;-2.1204,-1.7447,-.6081;-2.3202,.7961,-.7947;-1.5358,.9372,.7691;2.567,-2.3719,-.211;3.7323,-1.8132,-1.4029;1.2401,1.4674,-2.124;.4962,2.8929,-1.4169;-4.3643,-1.3425,-.7596;-5.7035,-.8694,.2571;4.8955,-2.655,.6011;5.1895,-.925,.4488;4.0219,-1.5265,1.6363;2.6836,3.461,-2.4126;2.7488,3.712,-.6707;3.505,2.2825,-1.3922;-5.8947,.1565,-2.0156;-5.7446,1.4035,-.7779;-4.3626,.9883,-1.7926; 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 1903 GEPOL Volume 2164.9538 GEPOL Surface-area 1152.0099 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.88535223 1511.20037883 -3514.08573106 -5765.64992411 2251.56419305 -0.01944291 -4000.73869847 1997.85334624 2.00251871 72.999979932541 72.999979932541 145.999959865082 -120.679864107588 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.6841 -2420.0659 -2419.3292 -2103.0692 -524.4175 -524.3918 -281.2216 -281.2206 -280.6264 -280.3555 -280.1849 -279.2629 -279.2203 -279.2062 -219.2312 -218.5790 -217.9162 -184.3373 -163.5359 -163.4499 -163.3238 -162.9065 -162.8010 -162.6565 -162.2239 -162.0705 -162.0626 -134.0839 -134.0630 -134.0161 -32.6701 -31.5238 -25.8107 -24.8813 -24.3132 -23.8344 -23.2260 -22.6113 -21.2068 -20.5959 -20.1431 -19.9431 -18.4556 -18.0394 -17.1912 -16.3039 -16.0964 -15.5220 -15.4666 -14.9805 -14.6874 -14.4067 -14.3318 -13.9046 -13.6045 -13.4249 -13.2436 -13.0620 -12.9340 -12.8355 -12.6194 -12.4004 -12.1181 -11.7462 -11.6656 -11.3492 -11.2115 -10.7574 -10.5838 -9.8050 -9.2506 -9.0501 -8.5242 1.9071 2.6535 3.0341 3.2123 3.4177 3.5589 3.7233 3.9039 4.0835 4.2596 4.4376 4.5265 4.6682 4.7979 4.9563 5.1210 5.2505 5.4937 5.5152 5.6339 5.7372 5.7642 5.9184 5.9809 6.0629 6.2130 6.4419 6.5265 6.6071 6.9660 7.1768 7.3964 7.4444 7.6331 7.7316 7.9430 8.3159 8.3817 8.4732 8.5271 8.7260 8.8401 8.9037 9.0282 9.3057 9.4041 9.5018 9.6964 9.9632 10.1044 10.2847 10.3262 10.4740 10.5715 10.8645 11.1670 11.5178 11.8849 11.9603 12.2091 12.5799 12.7081 12.8847 13.0438 13.1297 13.2599 13.2758 13.3984 13.4679 13.6442 13.7084 13.8827 13.9373 14.0694 14.2925 14.4021 14.5505 14.5922 14.7207 14.7894 14.9119 14.9663 15.0411 15.1395 15.1578 15.3880 15.5499 15.6157 15.7011 15.8174 15.9630 16.1365 16.3833 16.5493 16.7653 16.9039 17.0967 17.3226 17.4186 17.6818 17.7902 18.0012 18.1249 18.2011 18.2429 18.5608 18.8341 19.2426 19.5783 19.7080 19.9822 20.4887 20.5356 20.8365 20.9704 21.5263 21.5644 21.7997 22.4121 22.7730 22.9200 23.0604 23.2565 23.5724 23.7092 24.0221 24.2097 24.3116 24.6021 24.8812 25.1872 25.2577 25.5059 25.8324 26.0315 26.2137 26.4642 26.5980 26.8818 26.8995 27.1432 27.3803 27.5343 27.7097 27.9183 28.0729 28.1727 28.4246 28.5914 28.6760 28.8940 29.1957 29.5607 29.8517 29.9704 30.0046 30.1976 30.3636 30.6313 30.8764 31.2721 31.5704 31.6082 31.9608 32.2223 32.2542 32.4551 32.6157 32.8653 32.8985 33.1066 33.2572 33.5541 33.7296 33.9103 34.0012 34.2108 34.2766 34.6777 34.8526 35.0974 35.2290 35.3807 35.5211 35.8372 36.0282 36.3718 36.5989 36.7908 37.2415 37.4469 37.8070 38.1670 38.6260 38.8959 39.2013 39.4312 39.7073 39.8720 39.9853 40.1880 40.3188 40.4248 40.7276 40.8987 41.0914 41.3706 41.4917 41.5191 41.6304 41.7275 41.8529 42.0228 42.1890 42.2842 42.3264 42.5094 42.7412 42.7918 43.0472 43.1718 43.3213 43.4309 43.5996 43.7754 44.0818 44.3876 44.5681 44.6867 44.7068 44.8168 44.9259 45.0243 45.2426 45.3267 45.5394 45.6297 45.6845 45.7429 45.9035 46.2404 46.2998 46.5566 46.7085 47.0313 47.2944 47.4432 47.7626 47.8881 48.0903 48.3227 48.4601 48.6196 48.9278 49.2090 49.5989 49.9849 50.1410 50.4541 50.5396 51.1950 51.6426 51.7298 52.2405 52.4122 52.6691 53.0428 53.3279 53.5347 53.6280 54.2841 54.8393 54.8502 55.0998 55.2139 55.5239 55.5874 55.8282 56.5206 56.6932 56.9756 57.3365 57.4707 57.9898 58.2270 58.4367 58.8653 59.1188 59.2191 59.4286 59.7256 59.8299 60.0584 60.5353 60.9725 61.3826 61.8597 62.0855 62.6106 63.5519 64.0855 64.3199 64.9523 65.2859 65.6185 66.1054 66.4925 66.6685 66.9967 67.5623 68.2284 68.5788 68.9133 69.0943 69.1413 69.6789 70.0152 70.3577 70.7082 71.0753 71.3399 71.4477 71.7532 71.8175 72.2447 72.3346 72.4767 72.6672 73.1225 73.2896 73.4040 73.4770 73.9885 74.4156 74.8011 74.9585 75.2146 75.5557 76.2299 76.3422 76.9211 77.1682 77.4975 77.9672 78.1783 78.6862 79.0746 79.1598 79.2575 80.0633 80.1873 80.3889 80.7318 80.7878 81.1378 81.3407 81.5289 81.7276 81.8560 82.0191 82.3189 82.8144 82.8787 82.9569 83.4695 83.5012 83.8892 84.2122 84.6581 85.2060 85.3119 85.4397 85.5973 85.7638 85.9173 86.2990 86.4253 86.5932 86.8282 87.0815 87.1817 87.3004 87.4674 87.5104 87.8582 88.0355 88.1872 88.4981 88.9384 89.2841 89.5234 89.5729 89.7495 89.9112 89.9929 90.0082 90.2404 90.4569 90.5317 90.7575 91.2583 91.5689 91.8150 92.4617 92.9745 93.2399 93.5826 93.6776 93.7090 94.1256 94.4820 94.5880 94.7473 95.7284 97.1765 97.3873 97.4465 97.7689 97.8682 97.9502 98.4679 98.6928 98.8560 99.0843 99.3077 99.3131 100.2363 100.3443 100.5162 100.7834 100.9082 101.0874 101.1838 101.3262 101.5533 101.6762 101.7647 102.1025 102.3094 102.7527 102.9164 103.2113 103.4104 103.5898 104.2369 104.9173 105.2136 105.2640 105.4345 105.7329 105.8639 106.0292 106.1149 107.0563 107.1335 107.2559 107.4200 107.9556 108.2497 108.3880 108.5213 108.6105 108.9438 109.0169 109.8823 110.0612 110.1094 110.5893 110.6497 110.8268 110.9819 111.3329 111.6382 111.7530 111.8233 112.2756 112.6687 112.7993 112.9318 113.1529 113.2122 113.2937 113.6850 113.7959 114.0196 114.1760 114.3430 114.6275 114.7898 114.8382 115.0745 115.3272 115.3921 115.9392 116.4577 117.1180 117.8684 118.2303 118.3202 119.0088 119.0887 119.2408 119.4732 119.7867 119.8547 119.9843 120.3936 121.1296 121.2667 121.4269 121.7001 122.0889 122.4565 122.6423 122.7423 122.7850 123.0804 124.3114 125.8245 126.3278 126.9087 127.0168 127.1000 127.2490 127.5187 128.2206 128.6298 128.8431 129.4405 129.5045 129.5883 129.8878 130.1157 130.1673 131.6049 133.1595 133.1973 133.3917 133.4601 134.4814 134.5753 134.7292 134.8750 134.9213 134.9735 135.1921 136.1097 136.4599 136.5755 137.2182 137.2931 138.2619 138.3392 138.6357 139.4030 140.6217 141.8745 142.0233 142.6352 142.7054 143.3948 143.4424 143.6086 143.8106 144.3686 144.5770 144.8511 145.7452 147.1160 147.2119 147.4817 147.6914 147.8015 147.8816 148.2380 148.2945 148.3708 148.4826 148.5838 148.8615 149.2800 150.1641 150.3760 150.4528 150.5654 150.5949 150.6976 151.6175 151.9154 152.1194 152.2587 152.7488 153.0564 153.4986 153.7068 153.9085 154.3224 154.5606 155.4737 155.9246 156.4984 156.5695 156.7887 157.1730 157.5625 158.0340 158.0542 158.2092 158.5521 159.9417 161.0861 162.1679 163.3387 166.6676 167.1216 167.8639 168.6296 170.7645 174.4004 179.5282 181.7581 182.9145 185.7976 186.0184 186.8843 187.3237 187.6579 188.4935 188.7496 189.0076 189.2956 189.5672 189.8391 189.9925 190.7778 191.5653 191.8156 192.1881 193.0277 194.8513 196.1436 197.8952 198.7963 199.6871 202.6925 211.1736 219.3822 230.9935 246.5834 247.3036 247.9418 248.0270 255.5726 256.7645 259.5293 261.2148 262.4512 432.5250 523.8828 527.5814 538.7566 632.1030 633.5157 635.8465 636.5714 637.6263 645.9605 646.3510 646.6357 1202.6004 1203.3022 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 S S S P O O 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 -0.192744 -0.169967 -0.439925 0.634213 -0.345231 -0.341894 -0.094086 -0.139543 0.036023 0.046788 -0.101889 -0.236035 -0.246137 -0.251815 0.114529 0.133738 0.110548 0.113815 0.084555 0.108594 0.091226 0.106485 0.092870 0.105588 0.092429 0.088820 0.075878 0.092773 0.088957 0.083445 0.092768 0.079843 0.085383 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 S S S P O O 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 16.1927 16.1700 16.4399 14.3658 8.3452 8.3419 6.0941 6.1395 5.9640 5.9532 6.1019 6.2360 6.2461 6.2518 0.8855 0.8663 0.8895 0.8862 0.9154 0.8914 0.9088 0.8935 0.9071 0.8944 0.9076 0.9112 0.9241 0.9072 0.9110 0.9166 0.9072 0.9202 0.9146 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 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 -0.1927 -0.1700 -0.4399 0.6342 -0.3452 -0.3419 -0.0941 -0.1395 0.0360 0.0468 -0.1019 -0.2360 -0.2461 -0.2518 0.1145 0.1337 0.1105 0.1138 0.0846 0.1086 0.0912 0.1065 0.0929 0.1056 0.0924 0.0888 0.0759 0.0928 0.0890 0.0834 0.0928 0.0798 0.0854 2.2760 2.1735 2.0214 5.4425 2.0880 2.0894 3.8401 3.9446 3.8498 3.8404 3.9497 3.9410 3.9509 3.9168 1.0426 1.0064 1.0155 1.0292 1.0111 0.9932 1.0061 0.9911 1.0078 1.0015 1.0080 1.0037 1.0206 1.0068 1.0037 1.0138 1.0050 1.0126 1.0019 2.2760 2.1735 2.0214 5.4425 2.0880 2.0894 3.8401 3.9446 3.8498 3.8404 3.9497 3.9410 3.9509 3.9168 1.0426 1.0064 1.0155 1.0292 1.0111 0.9932 1.0061 0.9911 1.0078 1.0015 1.0080 1.0037 1.0206 1.0068 1.0037 1.0138 1.0050 1.0126 1.0019 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1091 0.9395 1.0120 1.0187 1.8450 1.1507 1.1960 0.8360 0.8356 0.9180 0.9899 0.9734 0.9976 0.9793 0.9755 0.9828 0.9787 0.9713 0.9834 0.9770 0.9413 0.9928 0.9789 0.9854 0.9901 0.9829 0.9850 0.9887 0.9887 0.9840 0.9913 0.9900 0 3 0 6 1 7 1 10 2 3 3 4 3 5 4 8 5 9 6 7 6 14 6 15 7 16 7 17 8 11 8 18 8 19 9 12 9 20 9 21 10 13 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 30 13 31 13 32 -0.014603837 -2002.899956066218 -3.01123 3.03163 0.02039 3.14411 -3.45681 -0.31270 -11.69693 9.04903 -2.64790 2.66638 6.77740