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:.7086,1.5015,.0891;-2.39,.1966,.9004;1.2767,-.448,-.3887;1.763,-1.0487,1.0071;2.6626,-.3491,-1.1668;.2958,-1.2278,-1.1699;-.8348,1.7396,-.8591;-2.0603,1.7462,.0348;-3.0893,-.8064,-.4447;-3.1384,-2.2622,-.0234;.8489,-1.3209,2.0721;3.7957,.3569,-.6622;-.9023,.9891,-1.6446;-.7366,2.7098,-1.3483;-2.9304,2.0174,-.5688;-1.9653,2.5161,.8023;-4.0889,-.4395,-.6825;-2.4735,-.6969,-1.3369;-3.7239,-2.4033,.8861;-3.6008,-2.8623,-.8078;-2.1379,-2.6574,.152;.0629,-2.006,1.7558;.3956,-.4038,2.4463;1.4269,-1.7865,2.867;4.214,-.137,.2148;3.5482,1.3909,-.4129;4.541,.3634,-1.4541; 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 1185.6798082259 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 1.886e-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 0.061 sec Total time needed 0.198 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:.7086,1.5015,.0891;-2.39,.1966,.9004;1.2767,-.448,-.3887;1.763,-1.0487,1.0071;2.6626,-.3491,-1.1668;.2958,-1.2278,-1.1699;-.8348,1.7396,-.8591;-2.0603,1.7462,.0348;-3.0893,-.8064,-.4447;-3.1384,-2.2622,-.0234;.849,-1.3209,2.0721;3.7957,.3569,-.6622;-.9023,.9891,-1.6446;-.7366,2.7098,-1.3483;-2.9304,2.0174,-.5688;-1.9653,2.5161,.8023;-4.0889,-.4395,-.6825;-2.4735,-.6969,-1.3369;-3.7239,-2.4033,.8861;-3.6008,-2.8623,-.8078;-2.1379,-2.6574,.152;.0629,-2.006,1.7558;.3956,-.4038,2.4463;1.4269,-1.7865,2.867;4.214,-.137,.2148;3.5482,1.3909,-.4129;4.541,.3634,-1.4541; 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:.7086,1.5015,.0891;-2.39,.1966,.9004;1.2767,-.448,-.3887;1.763,-1.0487,1.0071;2.6626,-.3491,-1.1668;.2958,-1.2278,-1.1699;-.8348,1.7396,-.8591;-2.0603,1.7462,.0348;-3.0893,-.8064,-.4447;-3.1384,-2.2622,-.0234;.8489,-1.3209,2.0721;3.7957,.3569,-.6622;-.9023,.9891,-1.6446;-.7366,2.7098,-1.3483;-2.9304,2.0174,-.5688;-1.9653,2.5161,.8023;-4.0889,-.4395,-.6825;-2.4735,-.6969,-1.3369;-3.7239,-2.4033,.8861;-3.6008,-2.8623,-.8078;-2.1379,-2.6574,.152;.0629,-2.006,1.7558;.3956,-.4038,2.4463;1.4269,-1.7865,2.867;4.214,-.137,.2148;3.5482,1.3909,-.4129;4.541,.3634,-1.4541; 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 1576 GEPOL Volume 1646.0897 GEPOL Surface-area 880.6169 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1601.28562640 1185.67980823 -2786.96543463 -4565.11352042 1778.14808579 -0.02266796 -3198.30795034 1597.02232394 2.00266953 61.000018963284 61.000018963284 122.000037926569 -99.376901793028 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 -2420.6449 -2419.9594 -2102.8839 -524.4552 -524.4016 -522.6393 -281.0125 -280.9444 -280.6524 -280.3572 -280.0760 -279.2168 -219.1983 -218.4797 -184.1381 -163.5060 -163.4171 -163.2874 -162.8030 -162.7048 -162.5568 -133.8921 -133.8743 -133.8164 -32.8782 -31.5606 -29.7957 -25.7255 -24.5772 -23.2904 -22.7484 -22.1223 -21.3666 -19.7461 -18.5548 -18.1305 -17.0598 -16.4415 -15.9659 -15.4754 -15.3142 -15.1603 -14.8109 -14.7708 -14.4876 -14.2513 -13.6652 -13.2048 -12.7809 -12.5428 -12.1919 -12.1022 -11.9817 -11.6914 -11.4523 -11.3620 -11.0260 -10.6650 -10.6294 -9.4764 -8.4167 2.1796 2.7821 3.0889 3.7250 3.7948 3.8284 3.9835 4.2335 4.5155 4.6475 4.7974 4.9272 4.9943 5.3073 5.4631 5.5129 5.6319 5.8144 6.0701 6.1867 6.2554 6.5227 6.8150 7.0780 7.1119 7.3197 7.7568 8.0737 8.1562 8.2957 8.3693 8.6675 8.7500 8.8143 9.0110 9.1590 9.3640 9.4351 9.7478 10.0434 10.1694 10.4374 10.6002 10.9499 11.5250 11.6807 12.0934 12.1469 12.2665 12.7299 12.9201 13.0371 13.1975 13.4175 13.5081 13.5973 13.8923 13.9885 14.1850 14.2989 14.3918 14.5481 14.6465 14.7441 14.8647 15.0180 15.0306 15.1802 15.4303 15.5844 15.7878 16.0141 16.1879 16.3669 16.5367 16.7319 16.8888 17.1553 17.4308 17.5396 17.6745 17.9598 18.0631 18.5326 18.6255 19.2319 19.3623 19.6801 19.8724 20.1430 20.3117 20.8153 21.1989 21.5688 21.8519 22.2556 22.4852 22.7680 23.2301 23.3802 23.4654 23.8058 24.3111 24.4360 24.7472 25.0857 25.2250 25.4892 25.8365 26.1957 26.2461 26.5551 26.9161 27.1205 27.2998 27.6271 27.8201 28.1159 28.2492 28.2634 28.4525 28.6076 28.9659 29.1653 29.2764 29.5817 29.9503 30.2340 30.5180 30.8903 30.9226 31.0437 31.3084 31.6796 31.7196 31.8739 32.2114 32.3968 32.7014 32.9632 33.2308 33.4572 33.5690 33.8454 34.0390 34.2041 34.5316 34.8848 35.0862 35.2787 35.7030 36.2275 36.2811 37.0147 37.0310 37.4191 38.0773 38.4109 38.8512 39.2074 39.6056 39.7659 40.0050 40.2573 40.5531 40.6362 40.7872 40.9685 41.2277 41.4480 41.5622 41.8106 41.8619 41.9972 42.1968 42.2771 42.4190 42.6346 42.7158 43.0289 43.2278 43.3248 43.7838 44.0310 44.2199 44.5059 44.7958 44.8214 44.8903 45.2251 45.3854 45.7952 45.9150 46.2054 46.5456 46.7941 47.3406 47.6244 47.7436 48.0233 48.2988 48.6535 48.7407 49.2128 49.3799 49.5681 49.7061 50.2695 50.8635 51.0069 51.3673 51.9805 52.3562 52.8770 53.0902 53.5759 53.9216 54.2447 54.3849 54.4804 54.9416 55.5110 55.6455 56.1080 56.3636 57.0572 57.4576 57.6266 57.9979 58.3458 59.0960 59.2837 59.5099 59.8090 60.4299 60.6640 60.9586 61.4087 61.7465 62.2851 62.8150 63.3803 64.0953 64.2483 64.6475 65.2825 65.7261 66.1176 66.7428 66.9077 67.1825 67.4263 68.1140 68.4992 69.4903 70.1969 70.3484 70.8790 71.0973 71.7568 72.1182 72.3801 72.4824 72.6734 73.0161 73.2378 73.6780 73.9859 74.0943 74.6822 75.3801 75.7015 75.8832 76.1989 76.7568 76.8280 77.0024 78.0566 78.4534 78.8928 79.0125 79.0357 79.5240 80.1377 80.2773 80.7109 80.9408 81.2660 81.4677 81.8296 81.9146 82.1442 82.5331 82.8415 83.0868 83.2960 83.7861 83.9654 84.1743 84.3180 84.5412 84.7467 85.0554 85.0969 85.5310 85.6329 85.9629 86.1954 86.5204 87.1505 87.2154 87.6606 87.9318 88.1652 88.2582 88.5080 88.8965 89.5277 89.6601 89.8781 90.0388 90.2856 90.7652 90.9613 91.1804 91.5110 91.9596 93.0315 93.2324 93.3609 93.7203 93.8734 94.1644 94.4536 94.6908 94.8054 95.7738 96.9583 97.2344 97.5293 97.6134 97.8135 98.0808 98.2464 99.2582 99.4793 99.9712 100.3405 100.6214 100.7260 100.9621 101.0584 101.3608 101.4995 101.8547 102.1072 102.1949 102.3598 102.8093 102.9918 104.0077 104.0428 104.2679 104.4758 104.6933 105.2792 105.9795 106.2521 106.3513 106.7054 106.7561 107.1175 107.1341 107.3964 108.0198 108.2213 108.7928 109.4023 110.1650 110.6315 111.1108 111.3054 111.6178 111.8499 112.0136 112.1341 112.3876 112.6310 112.8643 113.2759 113.5090 113.7186 114.1691 114.3161 114.3704 114.6426 114.8880 115.5338 115.6565 116.6955 116.9028 117.2544 117.2828 117.4405 117.7498 118.2374 118.5925 118.7762 118.8905 119.2792 119.9709 120.1521 121.1817 121.2935 121.7166 122.5077 123.9149 124.4702 124.5773 125.1051 125.9258 126.1618 126.5282 127.0710 127.4409 127.7424 128.3009 129.7189 130.2729 130.7041 131.3658 131.7361 132.6114 133.0922 134.6599 134.8882 135.4785 135.8842 136.6274 136.7256 136.9184 137.2263 137.2401 137.4216 137.5747 138.1276 138.4065 138.9303 139.0434 139.6792 139.9576 141.2519 141.7587 141.9469 143.1554 143.5066 143.7072 144.0571 144.6466 144.8265 144.9999 145.4283 145.8958 146.0306 146.2644 146.8696 147.2205 147.8263 147.9683 148.1367 148.2259 148.6571 148.7490 149.3754 149.5514 149.9198 150.1418 150.7107 151.0069 151.3568 151.7794 152.0545 152.2940 152.8595 153.1276 153.3196 153.4909 154.0543 154.5990 155.0982 155.7413 156.0707 156.2427 156.6767 157.3950 157.5899 158.3745 160.6120 162.4031 163.1167 165.3242 166.8475 167.8510 168.6051 170.8736 173.7757 176.2581 177.1003 177.6745 181.1337 182.4088 183.5198 183.8718 185.2052 186.9167 187.6807 188.5166 189.0516 189.5603 189.9058 190.1434 190.3085 190.8115 191.1728 191.6963 192.8976 193.1562 195.0915 196.6137 198.6756 200.0142 200.4421 202.9050 214.4748 231.1576 237.9803 247.7927 250.3087 255.1192 256.6620 260.5174 262.7228 457.1370 529.1107 540.7264 631.8776 634.1375 636.6347 642.1717 642.6363 645.9039 1194.3039 1199.3379 1201.3781 -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 -0.214182 -0.162745 0.838939 -0.340511 -0.349419 -0.605343 -0.079373 -0.126184 -0.121143 -0.259450 -0.107961 -0.109288 0.111364 0.129672 0.111481 0.114034 0.103688 0.095531 0.090807 0.095905 0.081483 0.113338 0.106242 0.131211 0.120676 0.106006 0.125220 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 16.2142 16.1627 14.1611 8.3405 8.3494 8.6053 6.0794 6.1262 6.1211 6.2595 6.1080 6.1093 0.8886 0.8703 0.8885 0.8860 0.8963 0.9045 0.9092 0.9041 0.9185 0.8867 0.8938 0.8688 0.8793 0.8940 0.8748 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 -0.2142 -0.1627 0.8389 -0.3405 -0.3494 -0.6053 -0.0794 -0.1262 -0.1211 -0.2595 -0.1080 -0.1093 0.1114 0.1297 0.1115 0.1140 0.1037 0.0955 0.0908 0.0959 0.0815 0.1133 0.1062 0.1312 0.1207 0.1060 0.1252 2.2455 2.1860 5.5103 2.0804 2.1115 1.9999 3.8422 3.9853 3.9750 3.9365 3.8619 3.8547 1.0298 1.0097 1.0105 1.0087 1.0050 1.0054 1.0021 1.0038 1.0132 0.9868 0.9981 0.9927 0.9918 0.9954 0.9894 2.2455 2.1860 5.5103 2.0804 2.1115 1.9999 3.8422 3.9853 3.9750 3.9365 3.8619 3.8547 1.0298 1.0097 1.0105 1.0087 1.0050 1.0054 1.0021 1.0038 1.0132 0.9868 0.9981 0.9927 0.9918 0.9954 0.9894 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.1050 0.9261 1.0304 1.0301 1.1691 1.2213 1.8987 0.8719 0.8718 0.9424 0.9789 0.9780 0.9847 0.9835 0.9569 0.9828 0.9879 0.9905 0.9875 0.9889 0.9776 0.9771 0.9784 0.9800 0.9704 0.9774 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 -0.011765757 -1601.297392160096 -8.81600 8.89694 0.08094 -2.22870 3.59564 1.36694 1.07396 -0.58219 0.49177 1.45496 3.69822