Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S O O N N N C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:.4414,-2.5862,.4578;.3552,2.4051,.0929;-.7907,-2.9358,-1.8691;2.319,2.411,1.8817;-1.9269,.6556,-.3668;1.116,-4.1085,-1.5525;2.1261,4.2534,.5874;-.714,-.0822,-.0668;-.9606,-1.45,.5925;.2312,.7408,.8026;-2.6572,.1286,-1.4971;-2.7926,.9064,.7641;.1651,-3.2427,-1.1859;1.7655,3.0273,.9913;-.216,-.2493,-1.0261;-1.1433,-1.3468,1.6641;-1.8349,-1.9448,.1694;-.119,.8053,1.8334;1.2168,.2761,.8143;-3.4482,.8277,-1.7753;-3.1353,-.8453,-1.3188;-1.9953,.0243,-2.358;-2.2396,1.3458,1.5947;-3.311,.0129,1.1408;-3.561,1.6271,.4784;1.8991,-4.3455,-.9652;1.0559,-4.5587,-2.453;1.676,4.7361,-.1729;2.9025,4.7137,1.0369; 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 855 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 666 ENuc 1176.1654651846 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.716e-05 Time for diagonalization 0.210 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.201 sec Total time needed 0.413 sec 16 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:.4414,-2.5862,.4578;.3552,2.4051,.0929;-.7907,-2.9358,-1.8691;2.319,2.411,1.8817;-1.9269,.6556,-.3668;1.116,-4.1085,-1.5525;2.1261,4.2534,.5874;-.714,-.0822,-.0668;-.9606,-1.45,.5925;.2312,.7408,.8026;-2.6572,.1286,-1.4971;-2.7926,.9064,.7641;.1651,-3.2427,-1.1859;1.7655,3.0273,.9913;-.216,-.2493,-1.0261;-1.1433,-1.3468,1.6641;-1.8349,-1.9448,.1694;-.119,.8053,1.8334;1.2168,.2761,.8143;-3.4482,.8277,-1.7753;-3.1353,-.8453,-1.3188;-1.9953,.0243,-2.358;-2.2396,1.3458,1.5947;-3.311,.0129,1.1408;-3.561,1.6271,.4784;1.8991,-4.3455,-.9652;1.0559,-4.5587,-2.453;1.676,4.7361,-.1729;2.9025,4.7137,1.0369; 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" 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:.4414,-2.5862,.4578;.3552,2.4051,.0929;-.7907,-2.9358,-1.8691;2.319,2.411,1.8817;-1.9269,.6556,-.3668;1.116,-4.1085,-1.5525;2.1261,4.2534,.5874;-.714,-.0822,-.0668;-.9606,-1.45,.5925;.2312,.7408,.8026;-2.6572,.1286,-1.4971;-2.7926,.9064,.7641;.1651,-3.2427,-1.1859;1.7655,3.0273,.9913;-.216,-.2493,-1.0261;-1.1433,-1.3468,1.6641;-1.8349,-1.9448,.1694;-.119,.8053,1.8334;1.2168,.2761,.8143;-3.4482,.8277,-1.7753;-3.1353,-.8453,-1.3188;-1.9953,.0243,-2.358;-2.2396,1.3458,1.5947;-3.311,.0129,1.1408;-3.561,1.6271,.4784;1.8991,-4.3455,-.9652;1.0559,-4.5587,-2.453;1.676,4.7361,-.1729;2.9025,4.7137,1.0369; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 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 1636 GEPOL Volume 1785.2567 GEPOL Surface-area 977.9078 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1387.02089413 1176.16546518 -2563.18635932 -4243.79205833 1680.60569901 -0.03887855 -2770.10226648 1383.08137235 2.00284837 63.000174084953 63.000174084953 126.000348169906 -94.348065845565 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.6829 -2420.5431 -522.8995 -522.7542 -393.1253 -393.0112 -392.2241 -283.3759 -283.2192 -280.6507 -280.3901 -280.3127 -279.8016 -279.7610 -219.2212 -219.0728 -163.5401 -163.4315 -163.3887 -163.3129 -163.2850 -163.1655 -32.0626 -31.9111 -28.5620 -28.2322 -28.0952 -25.4125 -24.6366 -22.9126 -22.2154 -21.1751 -20.5535 -19.1306 -18.8841 -18.1511 -17.4816 -17.4150 -16.2381 -16.0256 -15.7806 -15.4414 -15.1582 -14.8661 -14.7184 -14.6522 -14.3122 -13.9139 -13.5544 -13.1073 -12.8574 -12.4573 -12.3286 -11.8926 -11.7701 -11.6926 -10.4817 -10.3798 -10.0518 -10.0150 -9.4655 -9.1166 -8.1408 2.4475 2.6030 2.7164 3.0200 3.4018 3.5183 3.7245 3.9566 4.1343 4.4876 4.5766 4.9090 5.0719 5.1752 5.3094 5.3959 5.5359 5.8648 5.9206 6.1608 6.3206 6.5797 6.7364 6.9092 7.2644 7.3681 7.5077 7.7709 8.0307 8.0952 8.3475 8.5639 8.7297 8.8743 9.1124 9.1662 9.4838 9.7072 9.7561 10.0750 10.2419 10.5438 10.8266 10.8959 11.4022 11.7196 11.7930 12.0121 12.2065 12.4330 12.5072 12.6866 12.7123 12.8818 12.9294 13.0832 13.3045 13.3539 13.5335 13.7122 13.8756 13.9861 14.1709 14.3691 14.4264 14.4635 14.6672 14.7771 14.8361 14.9992 15.1640 15.4495 15.4963 15.6064 15.6144 15.8015 16.0838 16.2136 16.2731 16.3370 16.5347 16.9668 17.2602 17.4933 17.6566 17.7774 18.0106 18.3866 18.6239 18.8505 19.0601 19.1867 19.4765 19.5920 19.6209 19.7635 19.9924 20.3041 20.4439 20.6455 21.0414 21.1883 21.7258 22.0401 22.1460 22.6587 22.7883 23.2152 23.5329 23.7613 23.9861 24.3182 24.3714 24.6393 24.8152 25.2426 25.7414 26.3639 26.6390 26.7158 26.9940 27.2288 27.4371 27.5528 27.7795 28.1997 28.3850 28.5243 28.5687 28.7649 28.8494 29.2783 29.5975 29.7910 30.3321 30.3714 30.4864 30.6431 30.7105 31.1735 31.2339 31.7583 32.1614 32.2873 32.3484 32.6855 33.0330 33.4682 33.4785 33.8596 34.6652 34.7730 34.8038 34.9940 35.2703 35.6461 35.6908 35.9879 36.2355 36.8085 37.0244 37.2138 37.4649 37.6243 37.7880 38.1259 38.4400 38.5936 38.8071 38.8563 39.5371 39.6638 39.8347 40.1644 40.2853 40.6471 40.8060 40.9062 41.1915 41.5233 41.6935 42.0748 42.1344 42.2838 42.4453 42.6950 42.7788 42.9655 43.0963 43.2722 43.4603 43.5181 43.7095 43.9228 44.0193 44.3827 44.7467 44.7693 44.9219 45.2778 45.5024 45.9249 46.0441 46.0793 46.2804 46.7425 47.2095 47.5607 47.6371 47.9826 48.2624 48.5385 48.6905 49.0176 49.0416 49.1499 49.4511 49.6158 50.2449 50.6121 50.9713 51.0813 51.4475 51.8436 52.0174 52.1328 52.2450 52.4538 52.9465 53.2212 53.5467 53.8921 54.2482 54.3496 55.0112 55.5811 56.1528 56.2578 56.5933 56.8982 57.2220 57.3856 57.5729 57.9337 58.5552 59.0557 59.1480 59.8776 60.2880 60.4593 61.0325 61.2672 61.3119 61.8304 61.9402 62.4800 63.3865 63.6360 63.8655 63.9843 64.3383 64.6204 64.9214 65.3409 65.7487 65.9116 66.5796 66.7552 67.0956 67.8402 68.5509 69.3397 71.2770 71.6847 72.1851 72.8097 73.3208 73.4801 73.9854 74.3755 74.6205 75.1616 75.4409 75.6868 75.7683 76.4797 76.9457 77.0179 77.1407 77.3154 77.6774 78.0138 78.2169 78.4618 79.0077 79.1758 79.3615 79.5843 79.8268 80.2132 80.2733 80.6114 80.9622 81.1698 82.3764 82.5406 82.7569 82.9542 83.1444 83.2418 83.4510 83.5488 83.7641 83.9730 84.2826 84.7332 84.8216 84.9825 85.3910 85.4808 85.7263 85.9854 86.0893 86.5273 86.6041 86.9957 87.3231 87.4487 87.6951 88.1564 88.3316 88.8746 88.9715 89.2342 89.3574 89.7531 89.9656 90.1315 90.2876 90.7533 90.8763 91.1865 91.2941 91.4889 91.6761 91.9806 92.1997 92.4724 92.7278 93.0732 93.4290 94.1097 94.2500 94.4561 94.8595 94.9661 95.4568 95.4934 95.6107 95.8553 96.0050 96.4040 96.4988 96.6955 96.8416 97.2684 97.3115 97.4743 97.5987 97.6907 97.8897 98.0147 98.0669 98.4492 99.1880 99.5948 99.8825 100.2761 100.4719 101.0444 101.0794 101.2337 101.5793 101.8524 102.1433 102.3007 102.6742 102.9996 103.1477 103.4303 103.8716 104.1294 104.2923 104.6580 105.1127 105.2056 105.6513 105.7685 106.1999 106.2116 106.4541 106.5765 107.1452 107.3494 107.9335 108.1804 108.5569 109.2178 109.4070 109.7128 110.0411 110.7599 110.9725 111.5881 111.7295 112.0582 112.5218 112.9706 113.0654 113.3696 113.5282 113.5827 113.8238 114.0765 114.1141 114.1572 114.3288 114.7790 115.0291 115.1516 115.4641 115.5736 116.2856 116.3167 116.4093 116.8649 117.0285 117.1815 117.3720 117.7290 118.5971 119.0122 119.3553 119.7370 119.9749 120.2708 120.4696 120.6288 121.2784 121.9666 122.5332 122.6935 123.3836 123.7100 123.9300 124.5267 124.7784 125.0624 125.3050 126.8465 127.0878 127.3828 127.4976 128.1639 129.1963 130.1530 130.3639 130.4282 130.4797 130.7993 130.8703 131.0996 131.2821 131.5337 132.1571 132.2240 132.5999 133.0278 133.9411 134.4753 134.5927 135.0233 135.3646 136.4987 136.8384 137.4058 138.0300 138.6454 139.5342 139.5855 139.6297 140.3454 140.6243 141.1007 141.5971 141.6978 142.1324 142.3240 142.7063 143.5795 144.7262 144.8613 145.0108 145.1475 145.3034 145.8584 146.0174 146.5466 146.7314 147.3272 147.7221 147.8953 149.1388 149.5226 150.0831 150.8099 150.8390 151.3741 151.8821 152.1123 152.2491 152.5550 152.5727 153.5532 154.1275 154.6892 154.7616 155.0436 155.1108 155.4036 156.1669 156.2924 156.4318 156.8026 156.9247 157.4442 157.8725 157.9272 158.2244 158.4579 158.9057 159.0295 159.6598 160.1920 161.7223 162.9716 163.9719 164.1497 165.6493 167.6804 169.2405 169.3000 169.7115 169.7185 171.5392 174.8387 175.0702 176.3184 177.4392 178.1302 178.3098 181.1912 181.4802 182.2958 182.3112 186.1800 186.3152 187.4917 187.5685 187.7934 188.5488 188.9792 189.5138 190.0610 190.4975 192.2317 192.6758 194.7388 194.8043 198.0682 198.2165 201.1934 201.6900 246.7100 247.2354 257.6761 257.8147 262.6822 263.4537 541.6963 543.3217 633.1789 633.7871 634.5770 636.9130 638.4342 647.4332 648.5561 894.4979 894.6236 899.5439 1196.0455 1196.9584 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 S O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.124890 -0.107415 -0.487680 -0.500241 -0.239612 -0.238468 -0.243415 0.061914 -0.151227 -0.137117 -0.195642 -0.194800 0.312751 0.313692 0.091682 0.140242 0.130278 0.110497 0.108931 0.102396 0.079727 0.097738 0.098133 0.088226 0.104671 0.192219 0.200791 0.189835 0.196784 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 S O O N N N C C C C C C C H H H H H H H H H H H H H H H 16.1249 16.1074 8.4877 8.5002 7.2396 7.2385 7.2434 5.9381 6.1512 6.1371 6.1956 6.1948 5.6872 5.6863 0.9083 0.8598 0.8697 0.8895 0.8911 0.8976 0.9203 0.9023 0.9019 0.9118 0.8953 0.8078 0.7992 0.8102 0.8032 16.0000 16.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1249 -0.1074 -0.4877 -0.5002 -0.2396 -0.2385 -0.2434 0.0619 -0.1512 -0.1371 -0.1956 -0.1948 0.3128 0.3137 0.0917 0.1402 0.1303 0.1105 0.1089 0.1024 0.0797 0.0977 0.0981 0.0882 0.1047 0.1922 0.2008 0.1898 0.1968 2.3191 2.3850 2.0097 2.0042 2.8946 3.2222 3.2098 3.9201 3.8930 3.9450 3.9452 3.9400 4.3409 4.3499 1.0225 1.0041 1.0273 1.0105 1.0375 0.9956 0.9951 0.9998 0.9974 0.9953 0.9960 1.0026 1.0004 1.0042 1.0035 2.3191 2.3850 2.0097 2.0042 2.8946 3.2222 3.2098 3.9201 3.8930 3.9450 3.9452 3.9400 4.3409 4.3499 1.0225 1.0041 1.0273 1.0105 1.0375 0.9956 0.9951 0.9998 0.9974 0.9953 0.9960 1.0026 1.0004 1.0042 1.0035 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9714 1.1663 1.0201 1.1872 1.8513 1.8496 0.9543 0.9715 0.9334 1.2853 0.9583 0.9387 1.2766 0.9605 0.9412 0.9058 0.9603 1.0082 0.9731 1.0049 0.9887 0.9874 0.9856 0.9788 0.9868 0.9837 0.9814 0.9884 0 8 0 12 1 9 1 13 2 12 3 13 4 7 4 10 4 11 5 12 5 25 5 26 6 13 6 27 6 28 7 8 7 9 7 14 8 15 8 16 9 17 9 18 10 19 10 20 10 21 11 22 11 23 11 24 -0.012794922 -1387.033689053414 -11.27934 11.63935 0.36002 1.10627 -1.23194 -0.12568 -1.43576 0.93380 -0.50196 0.63037 1.60228