Orca 5.0.2 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 S S S P O O C C C C C C 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.3087,-1.0674,.6739;2.3966,.4538,-1.5745;-2.8655,-1.729,.1439;-1.5993,-.3101,.4408;-1.7928,.5972,1.7432;-1.5585,.826,-.6951;1.3432,.3922,1.0511;1.7097,1.2823,-.1208;3.8233,-.4282,-.8801;4.8886,.471,-.2866;-3.0139,1.3186,1.9474;-1.453,.4631,-2.0719;2.2361,-.0406,1.5047;.8623,.9833,1.8304;2.4085,2.0374,.2461;.8374,1.8256,-.4841;3.4833,-1.1691,-.1549;4.2285,-.9924,-1.722;5.2633,1.1812,-1.0231;4.5182,1.0357,.5698;5.7311,-.129,.0619;-3.8832,.6755,1.8031;-3.0804,2.1747,1.2768;-3.0007,1.6704,2.9754;-2.2659,-.2012,-2.3687;-.4983,-.0234,-2.2796;-1.5159,1.3834,-2.647; 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 761 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 626 ENuc 1276.5949451865 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 1.769e-04 Time for diagonalization 0.134 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.203 sec 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.3087,-1.0674,.6739;2.3966,.4538,-1.5745;-2.8655,-1.729,.1439;-1.5993,-.3101,.4408;-1.7928,.5972,1.7432;-1.5585,.826,-.6951;1.3432,.3922,1.0511;1.7097,1.2823,-.1208;3.8233,-.4282,-.8801;4.8886,.471,-.2866;-3.0139,1.3186,1.9474;-1.453,.4631,-2.0719;2.2361,-.0406,1.5047;.8623,.9833,1.8304;2.4085,2.0374,.2461;.8374,1.8256,-.4841;3.4833,-1.1691,-.1549;4.2285,-.9924,-1.722;5.2633,1.1812,-1.0231;4.5182,1.0357,.5698;5.7311,-.129,.0619;-3.8832,.6755,1.8031;-3.0804,2.1747,1.2768;-3.0007,1.6704,2.9754;-2.2659,-.2012,-2.3687;-.4983,-.0234,-2.2796;-1.5159,1.3834,-2.647; 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" 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.3087,-1.0674,.6739;2.3966,.4538,-1.5745;-2.8655,-1.729,.1439;-1.5993,-.3101,.4408;-1.7928,.5972,1.7432;-1.5585,.826,-.6951;1.3432,.3922,1.0511;1.7097,1.2823,-.1208;3.8233,-.4282,-.8801;4.8886,.471,-.2866;-3.0139,1.3186,1.9474;-1.453,.4631,-2.0719;2.2361,-.0406,1.5047;.8623,.9833,1.8304;2.4085,2.0374,.2461;.8374,1.8256,-.4841;3.4833,-1.1691,-.1549;4.2285,-.9924,-1.722;5.2633,1.1812,-1.0231;4.5182,1.0357,.5698;5.7311,-.129,.0619;-3.8832,.6755,1.8031;-3.0804,2.1747,1.2768;-3.0007,1.6704,2.9754;-2.2659,-.2012,-2.3687;-.4983,-.0234,-2.2796;-1.5159,1.3834,-2.647; 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 1558 GEPOL Volume 1902.2952 GEPOL Surface-area 989.3520 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1924.23703277 1276.59494519 -3200.83197795 -5192.58679824 1991.75482029 -0.01949255 -3843.85816561 1919.62113284 2.00240459 65.000131291838 65.000131291838 130.000262583677 -112.326333658504 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.7528 -2420.0467 -2419.3190 -2103.0501 -524.4834 -524.4517 -281.0081 -280.9424 -280.7057 -280.3664 -280.1947 -279.2349 -219.2926 -218.5618 -217.9045 -184.3279 -163.6065 -163.5035 -163.3839 -162.8925 -162.7837 -162.6361 -162.2071 -162.0615 -162.0535 -134.0661 -134.0569 -134.0094 -32.7122 -31.5655 -25.8347 -24.7921 -23.9202 -22.7594 -22.2407 -22.0738 -21.3842 -19.9447 -18.4378 -18.0444 -16.9700 -16.2309 -16.0169 -15.5039 -15.4757 -15.0857 -14.8480 -14.5148 -14.3700 -14.1751 -13.5267 -13.1418 -12.6153 -12.4744 -12.2429 -12.0961 -11.8175 -11.5708 -11.3472 -10.6992 -10.6767 -9.8613 -9.2714 -9.0817 -8.4756 2.2695 2.4850 2.8711 3.1314 3.2756 3.5651 3.8925 4.1927 4.2712 4.4996 4.5550 4.6791 5.0283 5.1232 5.4490 5.4697 5.5499 5.7324 5.7864 5.8495 5.9392 6.1843 6.4621 6.6743 6.8929 7.0400 7.3723 7.5765 7.6518 7.9532 8.0253 8.1369 8.3289 8.5485 8.6340 8.6737 9.0855 9.0907 9.1687 9.6692 9.9185 10.0014 10.4304 10.5610 10.7023 10.9248 11.2382 11.6432 11.7017 11.8657 11.9897 12.3406 12.5378 12.6607 12.8538 13.2059 13.3835 13.4828 13.5041 13.7396 13.8051 13.9180 13.9913 14.2600 14.3114 14.4283 14.4536 14.6697 14.8074 14.8696 15.0167 15.1232 15.3515 15.4458 15.6362 15.8227 15.8811 16.3688 16.4324 16.5626 16.8180 16.9807 17.1071 17.4865 17.7919 17.9328 18.2064 18.3726 18.5134 19.0946 19.4580 19.6647 19.7780 20.0837 20.2639 20.8335 21.1819 21.5720 21.8308 22.0248 22.5073 22.7373 22.8932 23.1113 23.5067 23.6306 24.0896 24.1358 24.3120 24.7619 24.8037 25.3973 25.6096 25.7964 26.2574 26.4059 26.5510 26.9061 27.2955 27.4668 27.5593 27.7791 28.0493 28.2888 28.5235 28.6057 28.8250 29.0268 29.2642 29.4264 29.7726 29.9975 30.2558 30.6035 30.8171 30.9122 31.0120 31.2453 31.4832 31.7520 32.0606 32.2003 32.2982 32.5075 33.0134 33.2492 33.3782 33.5249 34.1787 34.4305 34.6951 34.7581 35.2358 35.4952 35.6379 35.8609 36.2431 36.4719 37.2474 37.4489 37.8456 38.0957 38.4942 38.9474 39.0293 39.3851 39.6657 39.7123 40.0660 40.4119 40.5806 40.7750 40.9713 41.0885 41.1815 41.5207 41.6669 41.8740 42.0822 42.1549 42.3621 42.4726 42.5890 42.8104 43.3619 43.4126 43.5698 43.7288 43.7674 44.0411 44.1622 44.4866 44.5345 44.6134 44.9029 44.9988 45.3026 45.3978 45.7261 46.0061 46.0679 46.3504 46.4128 46.6813 47.0513 47.3584 47.6367 47.8465 48.0726 48.2678 48.4894 48.6812 48.8535 49.1853 49.2635 49.5681 49.6665 49.7583 50.0098 50.5049 51.0287 51.6687 52.1436 52.6017 53.1787 53.5003 53.6442 53.7978 53.8878 54.1130 54.3258 54.6711 54.8503 55.1652 55.4292 55.6698 55.9980 56.1448 56.5903 57.1391 57.6790 57.9556 58.3528 58.6061 58.8574 59.4414 59.7437 60.2692 60.7909 60.9002 61.4422 62.2518 62.3742 63.1625 63.3699 63.9366 64.4185 64.9192 64.9539 65.1483 65.4887 66.1482 66.3722 67.6727 67.9263 68.2628 68.6246 69.1503 69.6893 69.9788 71.2848 71.3487 71.6829 71.7565 72.0405 72.5159 72.8213 72.8839 73.2986 73.5111 73.9042 74.0506 74.5088 74.6245 75.1751 75.3942 75.7840 76.2558 76.5591 76.8240 77.0547 77.4240 78.7943 78.8393 79.0363 79.2606 79.3432 80.4200 80.7983 80.9616 81.3167 81.4038 81.8199 82.0874 82.1781 82.2940 82.6130 82.8118 83.0317 83.3207 83.7234 83.7987 84.0346 84.4223 84.8598 85.1679 85.3637 85.7206 86.1036 86.5012 86.7089 86.9736 87.1836 87.4515 87.6165 87.9877 88.3256 88.4761 88.6543 88.9562 89.1921 89.6721 90.0141 90.6824 91.0431 91.4211 91.7984 91.9667 92.3042 92.7752 92.8347 93.2425 93.4373 93.5856 94.4282 94.7768 94.9800 95.0730 96.6001 96.8507 97.1193 97.4883 97.5984 97.9707 98.3678 99.0535 99.6215 99.8853 100.2969 100.4364 100.6463 100.6693 100.7800 101.1274 101.2404 101.3964 102.0313 102.1276 102.2071 102.4176 102.7390 103.0909 103.3944 103.6567 104.1353 104.6134 104.8910 105.3719 106.1831 106.2926 106.5389 106.8686 107.0997 107.3463 107.4791 107.7890 107.9707 108.2568 108.8283 109.2168 110.2004 110.5405 111.0372 111.7077 111.8604 112.1911 112.3057 112.3883 112.7298 113.0780 113.2868 113.8019 114.0138 114.2020 114.5034 114.7956 115.1450 115.3676 115.7367 116.4389 116.8119 117.2549 117.3773 117.4233 117.6027 118.3206 118.4134 118.5710 118.7797 118.8658 119.9590 120.4447 120.8546 121.2461 121.9612 122.5320 122.9758 123.4824 124.3641 124.5539 124.9737 126.0219 126.2573 126.5283 126.6283 127.1448 127.8009 128.6363 129.6751 129.9872 130.3961 131.3435 132.1746 132.6705 133.0975 134.7276 134.9269 135.5720 136.2995 136.6838 136.7333 136.8661 137.0335 137.2101 137.4400 137.7143 138.8947 139.0825 139.3442 139.5542 139.8096 140.1641 141.6465 142.1680 142.5708 144.5543 144.8717 145.1485 145.4868 145.7654 146.1463 146.8026 147.1604 147.2378 147.5731 147.9209 148.0149 148.1076 148.6653 149.6376 149.8031 150.2030 150.6619 150.8701 151.3030 151.3597 151.7778 152.2890 152.8743 152.9997 153.2296 153.3154 154.5647 154.9289 155.1685 155.5864 156.5323 156.9495 157.5971 157.8473 158.7428 159.3208 161.3142 162.8584 163.3880 166.2500 166.5129 167.4953 168.5169 169.6157 173.0375 178.5908 182.4821 183.2967 184.1220 184.5835 186.1646 186.7117 187.0892 187.6383 188.4507 188.7945 189.1363 189.4551 189.7521 190.0432 190.4951 190.6403 191.2439 191.9993 192.5778 195.2029 196.5524 197.7957 199.0279 199.8607 202.4044 210.9776 218.9839 229.7451 245.9933 246.6612 247.2336 249.7167 254.9556 257.1716 259.3035 261.4672 262.6052 431.1791 522.1529 530.6336 539.0906 631.7759 635.0027 636.9109 642.0998 643.4436 645.9780 1199.7419 1200.2974 -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 S S S P O O C C C C C C H H H H H H H H H H H H H H H -0.145688 -0.160325 -0.456024 0.634983 -0.341558 -0.337621 -0.140588 -0.170730 -0.099419 -0.257016 -0.109836 -0.112412 0.131946 0.140873 0.125557 0.128192 0.086935 0.113988 0.082376 0.084334 0.096220 0.104885 0.122897 0.125945 0.120666 0.099227 0.132194 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 16.1457 16.1603 16.4560 14.3650 8.3416 8.3376 6.1406 6.1707 6.0994 6.2570 6.1098 6.1124 0.8681 0.8591 0.8744 0.8718 0.9131 0.8860 0.9176 0.9157 0.9038 0.8951 0.8771 0.8741 0.8793 0.9008 0.8678 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 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 -0.1457 -0.1603 -0.4560 0.6350 -0.3416 -0.3376 -0.1406 -0.1707 -0.0994 -0.2570 -0.1098 -0.1124 0.1319 0.1409 0.1256 0.1282 0.0869 0.1140 0.0824 0.0843 0.0962 0.1049 0.1229 0.1259 0.1207 0.0992 0.1322 2.3095 2.1948 2.0170 5.4216 2.0860 2.0416 3.8927 3.9807 3.9482 3.9249 3.8500 3.8138 0.9940 1.0165 1.0034 1.0088 1.0090 1.0004 1.0132 0.9999 1.0047 1.0034 0.9914 0.9892 1.0102 1.0143 0.9883 2.3095 2.1948 2.0170 5.4216 2.0860 2.0416 3.8927 3.9807 3.9482 3.9249 3.8500 3.8138 0.9940 1.0165 1.0034 1.0088 1.0090 1.0004 1.0132 0.9999 1.0047 1.0034 0.9914 0.9892 1.0102 1.0143 0.9883 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1674 0.9610 1.0528 1.0226 1.8526 1.1741 1.1194 0.8723 0.8604 0.9371 0.9739 0.9744 0.9887 0.9644 0.9437 0.9943 0.9750 0.9917 0.9886 0.9848 0.9706 0.9816 0.9761 0.9786 0.9683 0.9759 0 3 0 6 1 7 1 8 2 3 3 4 3 5 4 10 5 11 6 7 6 12 6 13 7 14 7 15 8 9 8 16 8 17 9 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 -0.012269540 -1924.249302306861 16.03722 -14.61860 1.41862 10.63536 -8.65307 1.98228 -0.81746 1.34132 0.52386 2.49326 6.33736