Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O C 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.5353,-2.4623,-.2455;-1.3365,-2.6237,.0785;.1811,2.4556,.5996;1.4146,2.1547,-.2617;-1.0925,1.7146,.1997;2.3237,1.0593,.2875;-1.0052,.1944,.2457;3.5058,.7571,-.6247;-2.3452,-.443,-.0817;4.4363,-.3079,-.0644;-2.3237,-1.9439,-.066;.4099,2.2492,1.6509;-.0377,3.5261,.5502;1.098,1.8957,-1.2785;2.0123,3.0656,-.3642;-1.9042,2.043,.8579;-1.3815,2.0241,-.8109;2.6958,1.3686,1.2705;1.7571,.1392,.4568;-.6766,-.1259,1.2386;-.2523,-.1588,-.4624;4.0713,1.6777,-.8019;3.1337,.4373,-1.6032;-2.6883,-.1258,-1.0729;-3.1172,-.1014,.6148;4.8559,-.0043,.8966;5.2716,-.5033,-.7387;3.9124,-1.2531,.0903;-3.4854,-3.4309,-.2492; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 621.0236939639 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 5.692e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.183 sec 8 8 6 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.5353,-2.4623,-.2455;-1.3365,-2.6237,.0785;.1811,2.4556,.5996;1.4146,2.1547,-.2617;-1.0925,1.7146,.1997;2.3237,1.0593,.2875;-1.0052,.1944,.2457;3.5058,.7571,-.6247;-2.3452,-.443,-.0817;4.4363,-.3079,-.0644;-2.3237,-1.9439,-.066;.4099,2.2492,1.6509;-.0377,3.5261,.5502;1.098,1.8957,-1.2785;2.0123,3.0656,-.3642;-1.9042,2.043,.8579;-1.3815,2.0241,-.8109;2.6958,1.3686,1.2705;1.7571,.1392,.4568;-.6766,-.1259,1.2386;-.2523,-.1588,-.4624;4.0713,1.6777,-.8019;3.1337,.4373,-1.6032;-2.6883,-.1258,-1.0729;-3.1172,-.1014,.6148;4.8559,-.0043,.8966;5.2716,-.5033,-.7387;3.9124,-1.2531,.0903;-3.4854,-3.4309,-.2492; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.5353,-2.4623,-.2455;-1.3365,-2.6237,.0785;.1811,2.4556,.5996;1.4146,2.1547,-.2617;-1.0925,1.7146,.1997;2.3237,1.0593,.2875;-1.0052,.1944,.2457;3.5058,.7571,-.6247;-2.3452,-.443,-.0817;4.4363,-.3079,-.0644;-2.3237,-1.9439,-.066;.4099,2.2492,1.6509;-.0377,3.5261,.5502;1.098,1.8957,-1.2785;2.0123,3.0656,-.3642;-1.9042,2.043,.8579;-1.3815,2.0241,-.8109;2.6958,1.3686,1.2705;1.7571,.1392,.4568;-.6766,-.1259,1.2386;-.2523,-.1588,-.4624;4.0713,1.6777,-.8019;3.1337,.4373,-1.6032;-2.6883,-.1258,-1.0729;-3.1172,-.1014,.6148;4.8559,-.0043,.8966;5.2716,-.5033,-.7387;3.9124,-1.2531,.0903;-3.4854,-3.4309,-.2492; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 1803 GEPOL Volume 1252.8985 GEPOL Surface-area 805.1905 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -504.35669447 621.02369396 -1125.38038843 -1915.14295055 789.76256211 -0.01730820 -1006.30504468 501.94835021 2.00479799 44.000050374264 44.000050374264 88.000100748527 -49.760269366715 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.5994 -523.0885 -283.3703 -279.7405 -279.3176 -279.2038 -279.1388 -279.1351 -279.1010 -279.0544 -278.9549 -33.5318 -30.9667 -25.2992 -24.6800 -23.7557 -22.4602 -21.2261 -19.8765 -18.8995 -18.4074 -18.1456 -16.4368 -16.1799 -16.0521 -15.4894 -14.9531 -14.6022 -14.1421 -13.7858 -13.5694 -13.3307 -12.8824 -12.7224 -12.1390 -11.8363 -11.7719 -11.6482 -11.3444 -11.1689 -10.9878 -10.6838 -10.5345 -10.4014 2.5049 3.2685 3.5810 3.7313 3.9644 4.2052 4.3854 4.7273 4.9444 5.2891 5.4650 5.5459 5.7702 5.8387 6.0307 6.2140 6.4522 6.6176 6.8756 7.0449 7.0757 7.2542 7.5513 7.7671 7.8850 8.1441 8.4692 8.8449 8.8962 9.0529 9.2673 9.6179 9.6839 9.7872 10.2309 10.3547 10.5913 10.8494 11.1202 11.2115 11.3264 11.8858 12.2136 12.3526 12.4025 12.8028 13.1399 13.2517 13.3916 13.7085 13.7613 13.9094 14.1374 14.1748 14.2509 14.5062 14.6456 14.8139 14.9290 14.9839 15.1689 15.2268 15.2857 15.3929 15.5319 15.8154 15.8672 15.9915 16.0741 16.2485 16.3599 16.4592 16.7335 16.8937 17.1731 17.3191 18.0863 18.3917 18.4133 18.7116 18.8767 19.2954 19.6112 19.9628 20.2911 20.4551 20.9129 21.2935 21.9301 22.1405 22.4566 23.0032 23.1119 23.4535 23.6462 23.9275 24.0246 24.1010 24.5444 24.9584 25.0141 25.5702 25.6020 26.1000 26.4485 26.8231 26.9381 27.3532 27.5491 27.9329 28.2602 28.4626 28.9213 29.2555 29.7507 30.0606 30.1701 30.4967 30.6656 30.8359 30.9978 31.2974 31.4953 31.6257 31.7659 32.0085 32.2401 32.5612 32.6923 32.8513 33.3258 33.5778 33.6563 33.8426 34.2004 34.5415 34.7745 35.0307 35.4335 35.7234 35.8800 36.0374 36.2054 36.6609 36.9280 37.2158 37.4055 37.7165 37.8180 38.1180 38.4357 38.8280 39.1159 39.1434 39.6254 40.2406 40.4684 40.5604 40.6627 40.7079 41.0987 41.2217 41.4260 41.5994 41.6332 42.1005 42.1970 42.5209 42.7368 42.9419 43.0079 43.2003 43.4417 43.5224 43.7251 44.1563 44.3351 44.3558 45.0621 45.3078 45.6008 45.7437 46.0303 46.1055 46.4958 46.9582 47.3259 47.6542 47.9812 48.1821 48.4178 48.6960 49.0699 49.1341 49.7055 50.9342 51.0038 51.2412 51.4926 51.8275 52.4706 52.6186 53.4601 54.2037 55.2607 56.4072 56.8055 57.5253 57.8991 58.1354 58.3611 59.1261 59.2449 59.9394 60.3143 60.5499 60.9103 61.4290 61.7678 62.2183 62.8820 63.1161 63.3898 63.8981 65.7181 66.2635 66.7243 67.5724 68.5013 69.2722 69.6620 70.2631 70.5208 71.1845 71.2916 71.4235 71.7391 72.0098 72.2864 72.5019 72.7483 72.9955 73.6064 73.9231 74.3484 74.7821 74.9044 75.3300 75.8248 76.1868 76.2027 76.9579 77.1874 77.5344 77.8009 77.9493 78.2083 78.4516 79.2194 79.5675 80.1572 80.3031 80.5055 80.7160 81.0637 81.1564 81.5575 81.7401 81.9906 82.3439 82.6276 82.7920 83.0558 83.2231 83.2624 83.6744 84.0370 84.5919 85.0319 85.5275 85.5779 85.8831 86.2440 86.4010 86.4972 86.7074 87.1191 87.3466 87.4443 87.7739 87.8506 88.1193 88.3015 88.5641 88.6929 88.8457 89.0503 89.2590 89.4185 89.5282 89.8225 89.9029 90.2704 90.3406 90.6419 90.6969 91.0817 91.3062 91.5714 91.8988 92.1040 92.4556 92.8309 92.8670 92.9979 93.5131 93.7485 93.8131 94.2679 94.4921 94.7154 94.8159 95.2695 96.1095 96.7644 97.1304 97.3718 97.5507 97.7694 98.4466 98.5918 98.9680 99.1335 99.2204 99.4223 99.8242 100.3097 100.4760 100.7023 101.2060 101.5364 101.7769 101.8841 102.0012 102.2233 102.8468 102.9174 103.3111 103.4341 103.7489 103.7869 104.2431 104.5622 105.5577 105.7771 106.1797 106.7175 107.0904 107.2039 107.4952 107.6069 107.8990 108.0092 108.3208 108.6452 108.8661 109.2250 109.4117 109.4378 109.8350 109.9666 110.2371 110.3521 110.5817 110.8753 111.3559 111.8220 112.0537 112.2108 112.3331 112.6742 112.7936 112.9713 113.0825 113.5219 113.9317 114.1154 114.2985 114.4051 114.4872 114.5698 115.0671 115.3171 115.5218 115.9537 115.9665 116.1743 116.4808 116.9312 117.1749 117.3674 117.5990 118.1021 118.4972 118.6055 118.6569 119.1241 119.2859 119.5754 119.6800 119.8968 120.3792 120.5159 120.8720 121.0894 121.2838 121.4408 122.1225 122.5180 122.7437 123.0879 123.1449 123.7969 124.0883 124.2947 124.7122 125.1108 125.2835 126.1814 126.4625 127.2321 127.6371 128.0169 128.4897 128.6249 128.9054 129.2012 129.3052 130.1348 130.4939 131.1458 131.2709 131.6367 132.2226 132.2724 132.5777 133.2701 134.0135 134.5277 135.0512 135.0934 135.1692 135.7667 135.8534 136.4118 136.7465 137.1015 137.4324 137.6373 137.8419 138.2504 138.7288 138.9257 139.6708 139.9112 140.3239 140.7552 141.1012 141.5142 141.8818 142.5129 142.7032 143.4995 144.0560 144.6198 144.8283 145.6118 145.9832 146.2527 146.9604 147.6188 148.8146 149.0086 149.4432 150.1431 150.4901 150.6394 151.2350 151.3982 151.4869 152.0193 152.4615 152.5939 152.8119 153.2259 153.3774 153.6160 153.8989 154.3887 154.6591 154.7521 155.1271 155.3240 155.4498 155.7522 156.1470 156.4723 156.6327 157.2668 157.6631 157.9053 158.2909 158.7337 159.1116 159.6210 159.7179 160.7836 161.2603 161.6180 162.5545 166.0930 166.3980 171.5385 175.2639 175.5206 178.0682 178.8519 180.5123 181.7551 184.3515 185.7160 189.3072 189.5728 192.3893 195.9799 201.1155 205.6139 206.8658 635.1581 637.0792 637.5351 639.1422 639.9052 642.0119 642.1568 643.8086 646.1007 1196.2806 1198.2592 -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 O O C 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 -0.305108 -0.453579 -0.143472 -0.128543 -0.133547 -0.132215 -0.086767 -0.076961 -0.151075 -0.277275 0.405054 0.063035 0.082580 0.063033 0.078265 0.069430 0.065136 0.060333 0.065849 0.069519 0.059161 0.053832 0.053546 0.101628 0.100028 0.076758 0.089527 0.078084 0.253744 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 O O C 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 8.3051 8.4536 6.1435 6.1285 6.1335 6.1322 6.0868 6.0770 6.1511 6.2773 5.5949 0.9370 0.9174 0.9370 0.9217 0.9306 0.9349 0.9397 0.9342 0.9305 0.9408 0.9462 0.9465 0.8984 0.9000 0.9232 0.9105 0.9219 0.7463 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3051 -0.4536 -0.1435 -0.1285 -0.1335 -0.1322 -0.0868 -0.0770 -0.1511 -0.2773 0.4051 0.0630 0.0826 0.0630 0.0783 0.0694 0.0651 0.0603 0.0658 0.0695 0.0592 0.0538 0.0535 0.1016 0.1000 0.0768 0.0895 0.0781 0.2537 2.1796 2.0352 3.9004 3.8550 3.9228 3.8709 3.8675 3.8730 3.8339 3.9468 4.2328 1.0092 1.0044 1.0065 1.0055 1.0104 1.0071 1.0097 1.0045 1.0119 1.0174 1.0078 1.0078 1.0144 1.0183 1.0013 1.0041 1.0011 0.9967 2.1796 2.0352 3.9004 3.8550 3.9228 3.8709 3.8675 3.8730 3.8339 3.9468 4.2328 1.0092 1.0044 1.0065 1.0055 1.0104 1.0071 1.0097 1.0045 1.0119 1.0174 1.0078 1.0078 1.0144 1.0183 1.0013 1.0041 1.0011 0.9967 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.2441 0.9309 1.9559 0.9099 0.9475 1.0148 1.0111 0.9306 1.0073 1.0030 0.9369 1.0070 1.0075 0.9410 0.9984 1.0078 0.9327 0.9963 0.9945 0.9417 1.0039 1.0020 0.9826 0.9687 0.9862 0.9954 1.0003 0.9960 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009877744 -504.366572213529 14.73490 -15.56398 -0.82908 11.94605 -11.43244 0.51361 0.18625 -0.33624 -0.14999 0.98675 2.50811