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:.0276,-.1431,-1.4642;-3.233,-.7524,1.4914;.7975,2.0487,1.0165;1.4243,.6154,-.1038;1.957,-.6073,.7724;2.6814,.8758,-1.0609;-1.5347,.0421,-.5339;-1.6403,-.9075,.6425;2.4801,-1.8179,.1797;2.6819,1.884,-2.0946;-4.3236,-1.6507,.3476;2.0281,-2.9937,1.0044;3.2698,3.1818,-1.6032;-5.7247,-1.7085,.9262;-2.3063,-.1574,-1.2783;-1.6276,1.081,-.2206;-.8821,-.6791,1.3926;-1.492,-1.9425,.3296;2.132,-1.9259,-.8499;3.5672,-1.738,.1602;3.2788,1.4647,-2.9029;1.6696,2.0329,-2.4778;-4.3356,-1.1521,-.6221;-3.927,-2.6568,.2016;2.3665,-2.9173,2.0376;.9417,-3.0882,.9966;2.4477,-3.907,.5824;3.3381,3.8763,-2.4413;2.6487,3.6408,-.8354;4.274,3.0399,-1.2043;-6.1423,-.7118,1.0699;-6.3843,-2.2483,.2465;-5.7418,-2.2251,1.886; 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 1508.3163706303 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 1.661e-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 0.156 sec Total time needed 0.372 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:.0276,-.1431,-1.4642;-3.233,-.7524,1.4915;.7975,2.0487,1.0165;1.4243,.6154,-.1038;1.957,-.6073,.7724;2.6814,.8758,-1.0609;-1.5347,.0421,-.5339;-1.6403,-.9075,.6425;2.4801,-1.8179,.1797;2.6819,1.884,-2.0946;-4.3236,-1.6507,.3476;2.0281,-2.9937,1.0044;3.2698,3.1818,-1.6032;-5.7247,-1.7085,.9262;-2.3063,-.1574,-1.2783;-1.6276,1.081,-.2206;-.8821,-.6791,1.3926;-1.492,-1.9425,.3296;2.132,-1.9259,-.8499;3.5672,-1.738,.1602;3.2788,1.4647,-2.9029;1.6696,2.0329,-2.4778;-4.3356,-1.1521,-.6221;-3.927,-2.6568,.2016;2.3665,-2.9173,2.0376;.9417,-3.0882,.9966;2.4477,-3.907,.5824;3.3381,3.8763,-2.4413;2.6487,3.6408,-.8354;4.274,3.0399,-1.2043;-6.1423,-.7118,1.0699;-6.3843,-2.2483,.2465;-5.7418,-2.2251,1.886; 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 "WATER" 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:.0276,-.1431,-1.4642;-3.233,-.7524,1.4914;.7975,2.0487,1.0165;1.4243,.6154,-.1038;1.957,-.6073,.7724;2.6814,.8758,-1.0609;-1.5347,.0421,-.5339;-1.6403,-.9075,.6425;2.4801,-1.8179,.1797;2.6819,1.884,-2.0946;-4.3236,-1.6507,.3476;2.0281,-2.9937,1.0044;3.2698,3.1818,-1.6032;-5.7247,-1.7085,.9262;-2.3063,-.1574,-1.2783;-1.6276,1.081,-.2206;-.8821,-.6791,1.3926;-1.492,-1.9425,.3296;2.132,-1.9259,-.8499;3.5672,-1.738,.1602;3.2788,1.4647,-2.9029;1.6696,2.0329,-2.4778;-4.3356,-1.1521,-.6221;-3.927,-2.6568,.2016;2.3665,-2.9173,2.0376;.9417,-3.0882,.9966;2.4477,-3.907,.5824;3.3381,3.8763,-2.4413;2.6487,3.6408,-.8354;4.274,3.0399,-1.2043;-6.1423,-.7118,1.0699;-6.3843,-2.2483,.2465;-5.7418,-2.2251,1.886; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1881 GEPOL Volume 2133.8969 GEPOL Surface-area 1138.3952 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.87363234 1508.31637063 -3511.19000297 -5759.96135313 2248.77135015 -0.02308072 -4000.72706453 1997.85343219 2.00251280 73.000072173772 73.000072173772 146.000144347545 -120.679877213597 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 -2420.7095 -2420.0597 -2419.3678 -2103.0985 -524.4558 -524.4050 -281.2042 -281.1710 -280.6247 -280.3502 -280.1328 -279.2488 -279.2395 -279.2003 -219.2566 -218.5753 -217.9554 -184.3673 -163.5628 -163.4731 -163.3499 -162.8971 -162.7980 -162.6573 -162.2626 -162.1099 -162.1024 -134.1128 -134.0946 -134.0456 -32.6838 -31.5171 -25.8066 -24.8847 -24.3480 -23.7941 -23.2906 -22.6430 -21.1449 -20.4920 -20.1289 -19.7904 -18.5724 -18.1069 -17.1666 -16.2760 -15.9380 -15.8094 -15.1128 -14.9576 -14.8337 -14.7121 -14.4601 -13.7718 -13.5189 -13.3060 -13.2107 -13.0441 -12.8930 -12.7509 -12.6339 -12.2046 -12.0580 -11.9441 -11.7224 -11.3206 -11.2165 -10.8124 -10.6289 -9.8418 -9.2637 -9.0931 -8.5043 1.9096 2.5533 2.9706 3.1170 3.4497 3.5532 3.7543 3.9893 4.1158 4.3664 4.5210 4.6498 4.7754 4.7969 4.8889 5.1227 5.3199 5.4450 5.6007 5.6391 5.6790 5.8725 5.9352 6.0358 6.0764 6.1447 6.4014 6.5772 6.6576 6.9437 7.1579 7.2896 7.5415 7.7830 7.8826 8.0754 8.2319 8.4120 8.4849 8.5736 8.7445 8.8232 9.0694 9.1526 9.3038 9.4261 9.5834 9.7416 9.9157 9.9800 10.1874 10.3349 10.5465 10.6734 11.0650 11.0837 11.6044 11.7677 11.9276 12.2146 12.5863 12.6869 12.8804 13.0341 13.1858 13.3654 13.4391 13.5184 13.5590 13.6699 13.7548 13.8259 13.9643 14.2306 14.2995 14.3570 14.4618 14.5933 14.6015 14.8017 14.9540 14.9875 15.0940 15.1853 15.2761 15.4279 15.4691 15.6476 15.6790 15.8159 15.9105 16.0262 16.2268 16.6546 17.0186 17.0925 17.1623 17.4030 17.5470 17.5890 17.7875 17.9796 18.1679 18.3447 18.5959 18.7364 18.8848 19.0478 19.2993 19.6172 20.2556 20.3824 20.5715 20.8994 21.1635 21.3762 21.6198 22.0448 22.2777 22.4636 22.7808 22.8392 23.1474 23.4217 23.6729 23.9228 24.0656 24.2109 24.3829 24.7265 24.9900 25.2117 25.5663 25.7295 25.8260 25.9865 26.1352 26.6101 26.8573 27.0497 27.1041 27.2238 27.4805 27.8894 27.9588 28.2324 28.4118 28.5028 28.8379 28.8592 28.9961 29.2341 29.4868 29.7032 29.9015 30.3068 30.4677 30.5855 30.7744 30.9560 31.1841 31.2753 31.4105 31.7727 31.8675 32.0397 32.2906 32.5346 32.8670 32.9432 33.1230 33.3470 33.4676 33.7329 33.7819 34.0659 34.1271 34.3302 34.6304 34.9763 35.1151 35.2854 35.3994 35.6167 35.7350 36.0984 36.3923 36.5731 37.0449 37.5391 37.6490 37.7240 38.2271 38.5662 38.6535 38.9927 39.6198 39.7415 40.0193 40.1355 40.3323 40.6347 40.7864 41.0286 41.1204 41.3870 41.4390 41.5622 41.6452 41.7156 41.8282 41.8802 41.9844 42.1140 42.2854 42.3904 42.3932 42.4600 42.6820 42.7246 42.8433 42.9827 43.2049 43.3808 43.5121 43.7949 44.0671 44.2754 44.3622 44.6812 44.9284 44.9779 45.1385 45.1805 45.3808 45.5079 45.6292 45.6982 45.8407 45.9403 46.1470 46.2271 46.4790 46.7615 46.7941 47.0851 47.2082 47.3883 47.7352 48.1085 48.2572 48.3179 48.8978 49.0694 49.0947 49.5094 49.8906 50.1206 50.3946 50.5826 51.2096 51.4417 52.0462 52.4219 52.6256 52.8144 53.1666 53.1891 53.5469 53.9318 54.0731 54.5668 54.8204 55.1823 55.2792 55.3832 55.5894 55.7264 55.9573 56.4708 56.8841 56.9709 57.5751 58.1245 58.1627 58.6093 58.6951 59.0322 59.3917 59.4790 59.9280 60.0400 60.3706 60.5510 60.7520 60.8184 61.3631 62.2248 62.4505 63.8518 63.9164 64.5252 64.9006 65.4659 65.8318 66.0819 66.3439 66.5396 67.1624 67.4862 67.7726 68.2924 68.5234 68.9357 69.0995 69.8463 69.9540 70.5075 70.8585 70.9363 71.2702 71.5703 71.6627 72.0139 72.2626 72.3785 72.6430 72.7991 72.8685 72.9257 73.1600 73.6493 74.0243 74.0902 74.4911 74.6509 75.0707 75.9186 76.2983 76.4295 77.2026 77.3720 77.9234 77.9917 78.3174 78.9653 78.9972 79.2466 79.2633 80.2006 80.4222 80.5364 80.8294 80.8670 81.1683 81.2410 81.5247 81.7029 81.7740 82.2326 82.5184 82.9091 83.2410 83.3599 83.7845 83.9015 84.1178 84.3225 84.5409 84.6988 84.8901 84.9502 85.1804 85.4278 85.5866 85.8730 86.2104 86.5559 86.7231 86.8362 86.9756 87.2689 87.6412 87.7279 87.9704 88.1121 88.2161 88.3612 88.4204 88.8692 89.2636 89.5945 89.7231 89.7840 90.0768 90.1693 90.2851 90.5011 90.5863 90.8992 91.1011 91.6211 91.7703 92.1603 92.9091 93.0645 93.4475 93.6027 93.7330 94.0453 94.1898 94.3003 95.1553 95.4406 97.3757 97.4173 97.6460 97.8853 97.9438 98.1896 98.5868 98.8483 98.9481 99.0625 99.5256 99.7535 100.1200 100.4263 100.8059 100.8539 101.1658 101.2946 101.4333 101.5166 101.6186 101.9225 102.0595 102.2763 102.6649 102.7959 102.9995 103.1326 103.9824 104.3013 104.5076 104.7856 105.2764 105.3237 105.4826 105.7108 105.7638 106.0850 106.5343 106.9753 107.2982 107.5490 107.6714 107.6987 107.9254 108.2874 108.4794 108.5862 109.0091 109.7295 109.9473 109.9897 110.1620 110.2857 110.6810 110.8759 111.0414 111.3431 111.6133 111.7051 111.7573 112.0098 112.4245 112.6828 112.8405 113.0251 113.1591 113.5977 113.7013 113.8221 113.9975 114.1160 114.5638 114.6634 114.7802 115.0115 115.0447 115.5440 115.6228 116.0832 116.3309 116.9406 117.8914 117.9055 118.2275 118.4816 118.6783 119.1296 119.5884 119.6514 119.8214 120.0538 120.5490 121.0487 121.2479 121.3576 121.6853 122.0630 122.1885 122.6111 122.6552 123.0956 123.2408 123.5737 125.9967 126.2661 126.5837 127.1100 127.2222 127.5443 127.6575 127.8972 128.4059 128.4885 129.4762 129.5459 130.0601 130.1838 130.3451 131.5091 131.6425 133.0419 133.2940 133.3717 133.5504 134.3481 134.5053 134.5805 134.7879 134.8602 135.0525 135.2473 136.3188 136.4330 136.7141 136.9391 137.4453 138.1982 138.6388 138.6971 139.6434 140.5925 141.8316 142.1907 142.4920 142.9788 143.3071 143.4929 143.7713 143.9356 144.4942 144.9604 145.0373 145.8315 147.1743 147.2820 147.3962 147.8596 147.9531 147.9733 148.2725 148.3275 148.4318 148.4582 148.5471 148.8665 149.5309 149.9293 149.9837 150.3784 150.4930 150.5037 150.9260 151.1164 151.9865 152.1066 152.4043 152.7492 152.9168 153.5132 153.5981 154.0412 154.5761 154.7112 155.7643 156.2883 156.4408 156.5245 156.7089 156.8623 157.2489 157.9824 158.0734 158.3903 158.7424 159.6986 161.4469 162.1655 163.5194 166.8338 167.1550 167.4336 168.5160 170.1477 174.0537 179.6140 181.8219 183.1412 185.0604 186.0127 186.8029 187.1980 187.7876 188.6377 188.7916 188.9849 189.2113 189.4448 189.6319 189.9110 190.5169 191.6625 191.8069 192.3853 192.8188 194.8632 196.0851 198.0973 199.0363 199.7906 202.4069 211.0126 219.5731 230.7130 246.6009 247.1404 247.7067 248.0995 255.5814 256.8332 259.6040 261.1818 262.4585 431.8472 523.4481 528.0762 539.4506 632.4120 634.2675 635.8967 636.3292 637.0501 645.7165 646.5409 646.6245 1202.4312 1203.5953 -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 -0.192677 -0.173774 -0.447226 0.640714 -0.348045 -0.352653 -0.089797 -0.127157 0.022430 0.044636 -0.117692 -0.231194 -0.244010 -0.252312 0.139132 0.111541 0.114304 0.109366 0.099176 0.109133 0.109358 0.087043 0.095964 0.097077 0.091233 0.081421 0.093200 0.096440 0.074948 0.089919 0.087686 0.094664 0.087148 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 16.1738 16.4472 14.3593 8.3480 8.3527 6.0898 6.1272 5.9776 5.9554 6.1177 6.2312 6.2440 6.2523 0.8609 0.8885 0.8857 0.8906 0.9008 0.8909 0.8906 0.9130 0.9040 0.9029 0.9088 0.9186 0.9068 0.9036 0.9251 0.9101 0.9123 0.9053 0.9129 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 -0.1738 -0.4472 0.6407 -0.3480 -0.3527 -0.0898 -0.1272 0.0224 0.0446 -0.1177 -0.2312 -0.2440 -0.2523 0.1391 0.1115 0.1143 0.1094 0.0992 0.1091 0.1094 0.0870 0.0960 0.0971 0.0912 0.0814 0.0932 0.0964 0.0749 0.0899 0.0877 0.0947 0.0871 2.2803 2.1938 2.0137 5.4344 2.0788 2.0877 3.8334 3.9550 3.8580 3.8476 4.0084 3.9368 3.9274 3.9140 1.0038 1.0441 1.0271 1.0186 1.0002 0.9975 0.9922 1.0098 0.9985 1.0001 1.0046 1.0065 1.0084 1.0081 1.0219 1.0040 1.0067 1.0027 1.0084 2.2803 2.1938 2.0137 5.4344 2.0788 2.0877 3.8334 3.9550 3.8580 3.8476 4.0084 3.9368 3.9274 3.9140 1.0038 1.0441 1.0271 1.0186 1.0002 0.9975 0.9922 1.0098 0.9985 1.0001 1.0046 1.0065 1.0084 1.0081 1.0219 1.0040 1.0067 1.0027 1.0084 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1074 0.9371 1.0241 1.0697 1.8424 1.1873 1.1588 0.8528 0.8404 0.9196 0.9713 0.9909 0.9791 1.0003 0.9720 0.9791 0.9806 0.9708 0.9782 0.9844 0.9625 0.9847 0.9841 0.9919 0.9848 0.9855 0.9840 0.9831 0.9891 0.9886 0.9854 0.9911 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 -0.014406854 -2002.888039196739 -7.03262 7.11490 0.08229 -10.30612 8.59452 -1.71160 -4.12565 1.78892 -2.33672 2.89769 7.36535