Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.3071,-1.5496,.9916;-2.3667,-.0063,-.1422;-1.1792,1.0804,.0566;-2.2739,-.2479,-1.7103;-3.6341,.9444,-.0224;4.9345,-.0554,.7116;4.646,-.4443,-1.3646;4.2299,-.1457,-.2677;2.1446,-.0777,1.0796;.1489,.7347,-.0211;2.8129,.1338,-.1316;.7878,.2334,1.0983;.8266,.9339,-1.2128;2.1689,.6232,-1.2624;2.7539,-.6367,2.33;-2.9734,-1.329,-2.3424;-4.1895,1.3015,1.2503;.2251,.083,2.0102;.3226,1.3354,-2.0811;2.7134,.7807,-2.1823;3.3623,.1066,2.845;1.963,-.9443,3.0111;3.3837,-1.5045,2.1408;-2.7071,-2.284,-1.8915;-2.6687,-1.3255,-3.3848;-4.051,-1.1833,-2.281;-4.4148,.4155,1.843;-5.1103,1.8408,1.0465;-3.5086,1.9479,1.8031; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1538.6552439186 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 5.893e-06 Time for diagonalization 0.300 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.456 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.3071,-1.5496,.9916;-2.3667,-.0063,-.1422;-1.1792,1.0804,.0566;-2.2739,-.2479,-1.7103;-3.6341,.9444,-.0224;4.9345,-.0554,.7116;4.646,-.4443,-1.3646;4.2299,-.1457,-.2677;2.1446,-.0777,1.0796;.1489,.7347,-.0211;2.8129,.1338,-.1316;.7878,.2334,1.0983;.8266,.9339,-1.2128;2.1689,.6232,-1.2624;2.7539,-.6367,2.33;-2.9734,-1.329,-2.3424;-4.1895,1.3015,1.2503;.2251,.083,2.0102;.3226,1.3354,-2.0811;2.7134,.7807,-2.1823;3.3623,.1066,2.845;1.963,-.9443,3.0111;3.3837,-1.5045,2.1408;-2.7071,-2.284,-1.8915;-2.6687,-1.3255,-3.3848;-4.051,-1.1833,-2.281;-4.4148,.4155,1.843;-5.1103,1.8408,1.0465;-3.5086,1.9479,1.8031; 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" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.3071,-1.5496,.9916;-2.3667,-.0063,-.1422;-1.1792,1.0804,.0566;-2.2739,-.2479,-1.7103;-3.6341,.9444,-.0224;4.9345,-.0554,.7116;4.646,-.4443,-1.3646;4.2299,-.1457,-.2677;2.1446,-.0777,1.0796;.1489,.7347,-.0211;2.8129,.1338,-.1316;.7878,.2334,1.0983;.8266,.9339,-1.2128;2.1689,.6232,-1.2624;2.7539,-.6367,2.33;-2.9734,-1.329,-2.3424;-4.1895,1.3015,1.2503;.2251,.083,2.0102;.3226,1.3354,-2.0811;2.7134,.7807,-2.1823;3.3623,.1066,2.845;1.963,-.9443,3.0111;3.3837,-1.5045,2.1408;-2.7071,-2.284,-1.8915;-2.6687,-1.3255,-3.3848;-4.051,-1.1833,-2.281;-4.4148,.4155,1.843;-5.1103,1.8408,1.0465;-3.5086,1.9479,1.8031; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 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 1734 GEPOL Volume 1769.1288 GEPOL Surface-area 1000.0693 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71080639 1538.65524392 -3059.36605031 -5147.96613862 2088.60008832 -0.02584131 -3036.83765970 1516.12685332 2.00302346 72.000023564621 72.000023564621 144.000047129241 -108.019257856752 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.5139 -2103.5762 -524.9473 -524.6261 -524.6131 -524.5814 -524.5470 -399.4553 -282.1080 -281.4431 -281.0295 -281.0268 -280.9238 -280.4713 -280.1302 -280.0912 -279.5086 -218.1027 -184.7888 -162.4087 -162.2550 -162.2526 -134.5417 -134.5203 -134.4752 -37.5375 -33.5838 -32.5387 -32.2033 -31.7782 -27.6894 -25.4061 -24.8199 -23.9095 -22.7583 -22.4621 -22.1445 -21.7663 -20.1104 -19.8983 -18.7372 -18.2224 -18.1770 -17.6855 -17.5262 -17.2542 -16.4562 -16.0705 -15.8024 -15.5232 -15.1723 -15.1221 -15.0151 -14.4965 -14.3777 -14.0350 -13.8460 -13.3120 -12.8886 -12.7840 -12.4057 -12.0987 -11.8958 -11.7083 -11.6452 -11.5533 -11.3993 -11.2533 -9.8288 -9.6507 -9.4942 -9.3760 -0.4988 1.3102 1.9231 3.1077 3.1962 3.4089 3.8172 3.9472 4.1896 4.2503 4.3430 4.6592 5.1275 5.2760 5.4143 5.5294 5.7302 5.7710 5.9083 6.0404 6.0937 6.3777 6.4805 6.8025 6.8255 7.0721 7.1234 7.4619 7.6478 7.9583 8.0374 8.1423 8.3153 8.4533 8.5444 8.6964 8.8542 9.0032 9.1408 9.3906 9.7586 9.8553 9.9891 10.3824 10.6721 10.8189 10.9544 11.0130 11.4409 11.4623 11.5637 11.6010 11.7156 11.9137 12.0411 12.2938 12.3979 12.5137 12.7353 12.9440 13.1086 13.2655 13.3571 13.5390 13.8255 13.8696 13.9865 14.1234 14.3575 14.4755 14.5799 14.6395 14.8465 14.9342 14.9858 15.2205 15.2769 15.3402 15.4707 15.5527 15.5987 15.7165 16.2589 16.3482 16.4204 16.5912 16.8693 16.9897 17.4387 17.5748 17.7184 17.9111 18.2869 18.4142 18.5812 18.8725 19.0414 19.2484 19.4515 19.6615 19.8678 19.9975 20.0880 20.2463 20.7163 20.7846 21.1527 21.3251 21.3559 21.7560 21.9490 21.9889 22.1309 22.4819 22.7141 22.9828 23.2006 23.3724 23.6333 24.0096 24.3918 24.6268 24.6466 24.7887 25.0105 25.2377 25.5215 25.6698 25.9756 26.1106 26.4731 26.9045 26.9246 27.1031 27.2981 27.5019 27.7188 27.8532 28.2652 28.3449 28.5090 28.7475 28.8835 29.0871 29.3767 29.5134 30.0199 30.0477 30.3732 30.5297 30.6857 30.9847 31.0094 31.2148 31.3832 31.4567 31.7436 31.9803 32.2325 32.4830 32.8282 33.3913 33.5231 33.7021 34.0547 34.2185 34.7851 34.9526 35.1129 35.3783 35.8252 36.1410 36.4278 36.5779 36.7674 37.0241 37.0846 37.3752 37.8135 38.0359 38.2672 38.4652 38.8798 39.1847 39.3669 39.5693 39.6164 40.0706 40.5140 40.5722 40.7837 40.9860 41.2393 41.4018 41.5816 41.6584 41.9129 41.9655 42.0189 42.2659 42.5569 42.6865 43.0639 43.2907 43.3494 43.6228 43.7725 44.0043 44.0465 44.1273 44.3438 44.5260 44.9192 44.9545 45.1597 45.2847 45.7298 45.8193 45.8629 46.2723 46.5538 46.8072 47.0954 47.3233 47.6569 47.7361 47.9273 48.4831 48.6167 48.6740 48.9484 49.1597 49.3097 49.4925 49.9148 50.0768 50.7122 50.8665 51.2250 51.6491 51.8749 52.1849 52.8311 52.9655 53.6639 53.9805 54.6568 54.7239 54.8318 54.9941 55.0560 55.3176 55.8054 55.9958 56.4775 56.7079 56.8527 57.1174 57.4816 57.5955 58.0837 58.5842 58.6922 59.1653 59.4562 59.9043 60.3528 60.6361 60.9486 61.1454 61.5534 61.9937 62.1938 62.6811 62.8970 63.0514 63.6972 63.8793 64.5442 64.6590 64.8020 64.9779 65.1015 65.4591 66.0324 66.5905 67.0100 67.5995 67.9127 68.2152 68.9093 69.3228 69.4720 69.6797 70.7500 71.1832 71.5154 71.7941 72.1213 72.2013 72.3426 72.5164 72.8280 73.5956 73.6387 74.4682 74.4992 75.2223 75.3410 75.6311 75.8549 76.1588 76.6994 76.8525 77.0674 77.2963 77.5686 77.9042 77.9741 78.2020 78.8003 78.9305 78.9491 79.0817 79.1128 79.6046 79.9554 80.1850 80.6715 80.8525 81.0434 81.2636 81.5739 81.8263 81.9704 82.0852 82.1629 82.3960 82.6138 82.8283 83.0371 83.1727 83.2881 83.4235 83.8370 83.9827 84.1144 84.4787 84.5636 84.9241 85.0084 85.2565 85.5880 85.7840 86.0265 86.4024 86.6437 87.0345 87.3583 87.8486 87.9580 88.2184 88.5243 88.6906 88.8896 89.0919 89.4523 89.6216 90.0263 90.0745 90.5339 90.6223 91.2488 91.4175 92.0881 92.6356 92.7250 92.8192 92.8716 93.0708 93.2191 93.2687 93.4678 94.2411 94.5433 95.1385 95.8042 95.8822 96.4890 96.5321 96.5814 96.7859 97.0694 97.3164 97.4850 97.5958 97.9248 98.1500 98.4532 98.7759 99.2849 99.6107 99.9447 100.1769 100.3978 100.7439 100.7446 101.0457 101.1728 101.3460 101.7738 101.9449 102.2118 102.5006 103.2983 103.6087 103.9196 104.2681 104.3527 104.9811 105.6568 106.0562 106.1673 106.3157 106.4447 106.6478 106.9961 107.3810 107.5654 107.6124 107.8534 108.3416 108.7910 109.1237 109.5366 109.8388 110.4845 111.1458 111.3116 111.5487 111.7470 111.9394 112.3964 112.5897 112.6425 112.7123 113.1727 113.8060 113.9676 114.0738 114.1344 114.2585 115.0662 115.2046 116.0778 116.1641 116.3651 116.6439 116.9750 116.9935 117.1101 117.2256 117.4424 117.7206 118.2225 118.3728 118.5023 118.5542 119.3425 119.9133 120.1188 120.5287 121.2962 121.7416 122.9762 123.2093 124.1602 124.3280 124.9372 125.1417 125.4357 125.9071 126.1535 126.4737 126.9366 127.0022 127.4661 127.5868 128.0457 129.1170 129.7291 130.7761 131.0800 131.3327 131.3732 131.8970 132.4220 132.6721 132.8025 133.2618 133.6420 134.0980 134.3146 135.5596 136.4278 136.5007 136.5916 136.7762 137.3784 137.5309 137.7665 138.2294 138.8708 139.3493 139.4299 139.7579 140.3580 140.8366 141.1737 141.4250 141.9044 141.9506 142.3160 142.4864 142.7833 142.9841 143.3060 143.7659 143.9286 144.5960 145.2518 145.5798 145.7821 146.1229 146.2269 146.6961 147.0437 147.1043 147.2620 147.4299 147.5539 147.6087 148.0096 148.0167 148.6336 149.3406 149.7210 150.3281 150.6622 151.0948 151.2716 151.8417 152.1560 152.5896 153.1321 153.2276 153.3765 154.2629 154.3966 154.7849 155.1257 155.5293 155.8910 156.2376 156.5279 156.8943 158.3044 159.7991 160.2066 160.7478 160.9148 162.5588 162.7303 163.2252 163.5956 165.4326 166.5547 167.1518 167.7410 169.3280 169.7073 171.3111 171.9682 173.3781 175.3029 175.4576 176.5330 177.2299 178.0959 179.1132 179.3382 179.6961 181.4231 182.5135 183.0946 183.8576 184.4536 185.0425 186.5808 186.8207 187.0272 187.5137 188.7091 189.2421 189.5143 190.3873 190.5478 190.8296 191.0414 191.7337 194.5469 195.4750 196.5081 197.8026 198.5170 198.7725 201.2387 201.4947 202.7676 204.1396 204.6809 205.3581 215.9238 229.1660 231.7770 246.8754 247.2189 258.5236 442.2563 520.4022 617.5333 630.0214 632.4325 634.0471 637.0014 642.1569 642.2268 647.9241 655.4696 890.4297 1200.0460 1200.6588 1201.7374 1201.9651 1207.6192 -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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.446474 0.771513 -0.353179 -0.341386 -0.338426 -0.387900 -0.400064 0.548409 -0.043335 0.265676 0.053665 -0.126601 -0.169507 -0.108023 -0.212927 -0.114725 -0.109572 0.132655 0.156920 0.157829 0.112105 0.097472 0.115358 0.112674 0.129443 0.129400 0.108402 0.131074 0.129524 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 16.4465 14.2285 8.3532 8.3414 8.3384 8.3879 8.4001 6.4516 6.0433 5.7343 5.9463 6.1266 6.1695 6.1080 6.2129 6.1147 6.1096 0.8673 0.8431 0.8422 0.8879 0.9025 0.8846 0.8873 0.8706 0.8706 0.8916 0.8689 0.8705 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.4465 0.7715 -0.3532 -0.3414 -0.3384 -0.3879 -0.4001 0.5484 -0.0433 0.2657 0.0537 -0.1266 -0.1695 -0.1080 -0.2129 -0.1147 -0.1096 0.1327 0.1569 0.1578 0.1121 0.0975 0.1154 0.1127 0.1294 0.1294 0.1084 0.1311 0.1295 1.9957 5.4920 2.1052 2.1161 2.1049 1.8508 1.8544 4.0741 3.9246 3.7508 3.7223 3.9893 4.0595 4.0084 3.8959 3.8400 3.8316 1.0184 1.0040 1.0126 0.9985 1.0023 0.9972 0.9998 0.9904 0.9857 1.0018 0.9899 0.9857 1.9957 5.4920 2.1052 2.1161 2.1049 1.8508 1.8544 4.0741 3.9246 3.7508 3.7223 3.9893 4.0595 4.0084 3.8959 3.8400 3.8316 1.0184 1.0040 1.0126 0.9985 1.0023 0.9972 0.9998 0.9904 0.9857 1.0018 0.9899 0.9857 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.8321 1.1034 1.2107 1.2202 0.8090 0.8634 0.8631 0.1951 1.5393 1.5404 0.9311 1.3413 1.4265 0.9421 1.4168 1.4000 1.3697 0.9717 1.4840 0.9767 0.9504 0.9715 0.9873 0.9913 0.9758 0.9764 0.9755 0.9760 0.9761 0.9765 0 1 1 2 1 3 1 4 2 9 3 15 4 16 5 6 5 7 6 7 7 10 8 10 8 11 8 14 9 11 9 12 10 13 11 17 12 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 16 26 16 27 16 28 -0.012632070 -1520.723438457391 -7.41655 4.81910 -2.59745 -0.27253 1.01708 0.74455 2.81065 -2.86328 -0.05263 2.70256 6.86937