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 S S P O 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 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.3201,1.482,.1931;-3.0532,.6751,-.4744;1.3774,-.296,.3527;2.896,.1404,.1079;1.0577,-1.0404,-1.02;1.1112,-1.0665,1.5898;-1.0203,1.1826,1.3997;-2.0736,.1826,.9687;-2.2111,-.1411,-1.864;-2.2952,-1.654,-1.8478;3.6292,.7964,1.1468;1.4786,-2.3986,-1.2152;-1.4641,2.1669,1.5527;-.5738,.8799,2.3465;-2.7806,.0786,1.7954;-1.6476,-.8091,.8136;-2.7158,.2538,-2.7482;-1.1796,.2018,-1.9139;-1.7913,-2.0645,-2.7252;-1.8165,-2.0857,-.9682;-3.3308,-1.9934,-1.8659;4.6134,1.0221,.7432;3.74,.1545,2.0209;3.1478,1.7305,1.4438;1.1361,-2.6914,-2.2042;1.034,-3.0613,-.4729;2.565,-2.487,-1.1768; 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 759 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 615 ENuc 1182.8592170733 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 1.608e-04 Time for diagonalization 0.133 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.202 sec 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.3201,1.482,.1931;-3.0532,.6751,-.4744;1.3774,-.296,.3527;2.896,.1404,.1079;1.0577,-1.0404,-1.02;1.1112,-1.0665,1.5898;-1.0203,1.1826,1.3997;-2.0736,.1826,.9687;-2.2111,-.1411,-1.864;-2.2952,-1.654,-1.8478;3.6292,.7964,1.1468;1.4786,-2.3986,-1.2152;-1.4641,2.1669,1.5527;-.5738,.8799,2.3465;-2.7806,.0786,1.7954;-1.6476,-.8091,.8136;-2.7158,.2538,-2.7482;-1.1796,.2018,-1.9139;-1.7913,-2.0645,-2.7252;-1.8165,-2.0857,-.9682;-3.3308,-1.9934,-1.8659;4.6134,1.0221,.7432;3.74,.1545,2.0209;3.1478,1.7305,1.4438;1.1361,-2.6914,-2.2042;1.034,-3.0613,-.4729;2.565,-2.487,-1.1768; 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" 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.3201,1.482,.1931;-3.0532,.6751,-.4744;1.3774,-.296,.3527;2.896,.1404,.1079;1.0577,-1.0404,-1.02;1.1112,-1.0665,1.5898;-1.0203,1.1826,1.3997;-2.0736,.1826,.9687;-2.2111,-.1411,-1.864;-2.2952,-1.654,-1.8478;3.6292,.7964,1.1468;1.4786,-2.3986,-1.2152;-1.4641,2.1669,1.5527;-.5738,.8799,2.3465;-2.7806,.0786,1.7954;-1.6476,-.8091,.8136;-2.7158,.2538,-2.7482;-1.1796,.2018,-1.9139;-1.7913,-2.0645,-2.7252;-1.8165,-2.0857,-.9682;-3.3308,-1.9934,-1.8659;4.6134,1.0221,.7432;3.74,.1545,2.0209;3.1478,1.7305,1.4438;1.1361,-2.6914,-2.2042;1.034,-3.0613,-.4729;2.565,-2.487,-1.1768; 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 1581 GEPOL Volume 1681.7168 GEPOL Surface-area 929.7882 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1601.28681411 1182.85921707 -2784.14603118 -4559.03895112 1774.89291993 -0.02140886 -3198.29913326 1597.01231915 2.00267656 61.000066753430 61.000066753430 122.000133506860 -99.371034000039 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.7202 -2419.9988 -2102.9109 -524.4765 -524.4568 -522.6952 -281.0264 -281.0155 -280.6645 -280.3442 -280.0896 -279.1766 -219.2702 -218.5134 -184.1723 -163.5830 -163.4870 -163.3565 -162.8397 -162.7379 -162.5896 -133.9196 -133.9054 -133.8572 -32.8875 -31.6007 -29.7944 -25.7297 -24.5913 -23.4464 -22.7160 -22.0665 -21.3584 -19.8588 -18.5593 -18.1580 -17.0461 -16.2239 -15.9361 -15.5532 -15.4412 -15.2553 -14.8734 -14.7231 -14.5471 -14.0967 -13.6875 -13.2186 -12.7562 -12.6180 -12.4395 -12.2424 -12.0773 -11.7355 -11.4286 -11.3200 -10.9862 -10.7771 -10.5121 -9.5657 -8.4782 2.1953 3.0181 3.2037 3.3075 3.6336 3.7898 4.1658 4.3150 4.4734 4.4831 4.7560 4.8883 4.9249 5.1642 5.3553 5.5078 5.7445 5.8753 6.0163 6.2552 6.2995 6.5081 6.8350 7.0948 7.2240 7.2731 7.7020 7.9189 7.9837 8.1326 8.4536 8.6495 8.8503 8.9408 9.1652 9.3043 9.4545 9.7225 9.9087 10.2281 10.3838 10.4697 10.9243 11.0952 11.4349 11.6392 11.8311 12.2077 12.3880 12.4784 12.6149 12.9708 12.9956 13.2110 13.4903 13.6613 13.7187 13.8568 13.9502 14.0316 14.3130 14.4032 14.5571 14.6612 14.7572 14.9494 15.0611 15.1345 15.2589 15.5241 15.7070 15.8719 16.0337 16.2424 16.5146 16.7392 16.8737 17.0580 17.2449 17.2844 17.6942 17.9899 18.2512 18.3308 18.5282 18.9588 19.3796 19.4510 19.8928 20.3083 20.7899 20.9371 21.0425 21.7066 21.9822 22.2917 22.7088 22.9904 23.4547 23.7567 23.7738 24.1028 24.3115 24.5069 24.8521 25.2241 25.3881 25.8245 26.1108 26.2444 26.5872 26.6309 26.8455 27.0178 27.1246 27.7350 27.9149 28.1639 28.3035 28.5029 28.5417 28.9717 29.1205 29.4901 29.5203 29.7946 29.9568 30.4857 30.6103 30.7745 30.9805 31.2287 31.3214 31.6286 31.7574 31.9663 32.5089 32.6111 32.7708 32.9889 33.0234 33.3679 33.6345 33.9373 34.1956 34.4042 34.6259 35.0278 35.5191 35.6543 35.9056 36.2333 36.9088 37.1131 37.2505 37.5128 37.7388 38.0532 38.5643 38.9492 39.2300 39.5997 39.9574 40.0890 40.3198 40.4298 40.7211 40.9762 41.3034 41.4493 41.5343 41.7095 41.9082 42.0555 42.1952 42.4082 42.8389 42.9365 43.2354 43.2979 43.4698 43.8334 44.0091 44.1370 44.2376 44.4676 44.8896 44.9301 45.3203 45.5824 45.8900 46.0785 46.1357 46.7036 46.8675 47.1327 47.2852 47.3714 47.7824 48.0046 48.2501 48.6893 48.8842 49.0334 49.3901 49.7587 49.8287 50.1074 50.8200 51.3103 51.5439 51.9292 52.0661 52.4825 52.9888 53.1832 53.6837 53.9964 54.5219 54.6512 54.9086 55.5452 55.8043 55.9399 56.2821 56.7544 57.0636 57.2702 57.8122 58.3164 58.7354 59.4009 59.5367 60.1873 60.4149 60.6419 61.3346 61.5856 61.8221 62.3940 62.5287 63.4515 63.6576 64.0810 64.2554 64.7799 65.3374 65.4812 66.0116 66.5298 67.4008 67.7597 68.5676 69.1737 69.3474 70.0938 70.5287 70.8343 71.1442 71.6061 71.8540 72.3004 72.6670 72.7908 73.1232 73.3877 73.4395 73.9862 74.2752 74.6042 75.1832 75.4170 75.6511 75.8433 76.7160 76.9294 77.0784 77.9278 78.6135 78.7376 78.8594 79.4363 79.9568 80.2542 80.8600 80.9035 81.4648 81.5334 81.9297 82.0666 82.1980 82.4094 82.5381 82.9233 83.0083 83.4090 83.6049 83.7887 84.1257 84.3461 84.5369 85.1374 85.3705 85.6266 85.7617 86.1056 86.3568 86.8025 87.1295 87.2531 87.4506 87.7189 88.0695 88.1087 88.3311 88.7140 88.8457 89.1467 89.4434 89.7579 90.0833 90.2311 90.8516 91.2297 91.3652 91.4770 92.7190 92.9261 93.0213 93.3355 93.4630 93.7297 93.8440 94.3967 94.6202 95.5771 95.8039 96.8654 97.1936 97.3357 97.6748 97.7260 98.2330 98.4272 99.1900 99.5992 100.0479 100.2043 100.5233 100.7385 100.9437 101.1719 101.3894 101.5242 101.7461 102.0173 102.4861 102.5860 102.9249 103.1927 103.2544 104.0205 104.2333 104.5836 104.9067 105.9030 106.0476 106.1838 106.4812 106.7442 106.8994 107.4024 107.4848 107.6564 108.2934 108.6297 109.0205 109.3867 110.3930 110.5654 110.7930 111.2402 111.7373 111.8269 112.1092 112.2207 112.6474 112.8190 112.9369 113.3386 113.8285 113.9714 114.3170 114.5720 114.8764 114.9596 115.2316 115.5491 116.0821 116.5448 116.9005 117.0509 117.3431 117.3820 117.9892 118.3632 118.5559 118.8052 118.9926 119.2562 120.3313 120.5730 121.0111 121.6906 122.2042 123.0690 123.8956 124.3752 124.8704 125.1718 125.5509 126.2275 126.5008 126.6680 127.3127 127.9691 128.6351 130.1156 130.2465 130.5480 131.1724 131.9173 132.5550 132.8594 134.8945 134.9741 135.0214 136.1739 136.6310 136.6897 136.8603 137.1314 137.2726 137.5561 137.6832 138.2252 138.9418 139.0594 139.2949 139.6669 140.0399 141.2560 141.7241 141.8714 143.3495 143.4723 143.6172 144.1005 144.6667 144.7927 145.0702 145.4682 145.7959 146.0372 146.2613 146.3411 147.2062 147.4501 147.8717 148.0725 148.3183 148.3824 148.6630 149.0156 149.2918 149.9133 150.5129 150.8793 150.9492 151.4647 151.7625 152.0156 152.1813 152.4213 153.0393 153.2444 153.3967 153.6782 154.8175 155.1909 155.6865 155.7370 156.3710 157.0037 157.6723 157.9136 159.2012 161.5381 161.8476 163.3889 163.6685 167.1793 167.8275 168.8177 170.7306 173.8422 175.5623 176.0024 177.1207 180.0556 182.6614 183.2237 184.9300 186.3408 187.0727 188.0601 188.4522 188.8917 189.0811 189.3422 189.8342 190.3444 190.6521 190.8182 191.6702 192.0448 192.8900 195.3028 197.5711 198.0684 199.5214 199.9750 201.9293 214.8336 231.0967 237.2132 247.5531 248.2611 255.9444 256.2628 260.4715 262.8183 457.8748 529.8782 538.4489 632.8138 633.7598 636.3271 641.9782 642.4287 646.5896 1192.9897 1200.7650 1201.6751 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 P O O O C C C C C C H H H H H H H H H H H H H H H -0.178853 -0.182705 0.848819 -0.358336 -0.343137 -0.621815 -0.097612 -0.124817 -0.106920 -0.270980 -0.109504 -0.135661 0.123569 0.122507 0.128016 0.099071 0.114219 0.088541 0.096917 0.080722 0.091790 0.127487 0.119483 0.106229 0.126343 0.122200 0.134426 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 P O O O C C C C C C H H H H H H H H H H H H H H H 16.1789 16.1827 14.1512 8.3583 8.3431 8.6218 6.0976 6.1248 6.1069 6.2710 6.1095 6.1357 0.8764 0.8775 0.8720 0.9009 0.8858 0.9115 0.9031 0.9193 0.9082 0.8725 0.8805 0.8938 0.8737 0.8778 0.8656 16.0000 16.0000 15.0000 8.0000 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 -0.1789 -0.1827 0.8488 -0.3583 -0.3431 -0.6218 -0.0976 -0.1248 -0.1069 -0.2710 -0.1095 -0.1357 0.1236 0.1225 0.1280 0.0991 0.1142 0.0885 0.0969 0.0807 0.0918 0.1275 0.1195 0.1062 0.1263 0.1222 0.1344 2.2822 2.1494 5.4780 2.0958 2.0812 1.9684 3.8858 3.9260 3.9259 3.9175 3.8520 3.8418 1.0113 1.0288 1.0060 1.0246 1.0020 1.0305 1.0031 1.0016 1.0162 0.9902 0.9945 0.9969 0.9862 0.9925 0.9930 2.2822 2.1494 5.4780 2.0958 2.0812 1.9684 3.8858 3.9260 3.9259 3.9175 3.8520 3.8418 1.0113 1.0288 1.0060 1.0246 1.0020 1.0305 1.0031 1.0016 1.0162 0.9902 0.9945 0.9969 0.9862 0.9925 0.9930 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1487 0.9442 0.9797 1.0240 1.1818 1.1893 1.8509 0.8757 0.8617 0.9485 0.9705 0.9890 0.9721 0.9835 0.9360 0.9743 0.9920 0.9858 0.9922 0.9897 0.9770 0.9813 0.9715 0.9762 0.9779 0.9766 0 2 0 6 1 7 1 8 2 3 2 4 2 5 3 10 4 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 -0.012398186 -1601.299212296946 -2.36427 3.29802 0.93374 -7.72727 7.46684 -0.26043 -3.01431 2.79293 -0.22138 0.99434 2.52741