Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.206,-.6258,1.7916;-2.215,-.0185,-.0223;-.9251,.8486,-.4899;-2.2464,-1.1099,-1.179;-3.3767,.968,-.4656;4.8865,-1.2929,.1834;5.2515,.805,.0651;4.5085,-.149,.0793;.3863,.5407,-.308;.8573,-.7638,-.2096;1.264,1.6183,-.2618;3.085,.0921,-.0422;2.2144,-.9863,-.074;2.6198,1.397,-.135;-3.23,-2.1519,-1.1746;-3.9415,1.9383,.4232;.1952,-1.6166,-.2567;.883,2.6282,-.3343;2.575,-2.0022,-.0047;3.2949,2.2399,-.1068;-4.2307,-1.7437,-1.318;-3.1975,-2.7207,-.2448;-2.9898,-2.8101,-2.0052;-3.2288,2.7357,.6332;-4.2612,1.4788,1.3585;-4.8075,2.355,-.0852; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1389.5605231736 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 7.820e-06 Time for diagonalization 0.148 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.227 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.206,-.6258,1.7916;-2.215,-.0185,-.0223;-.9251,.8486,-.4899;-2.2464,-1.1099,-1.179;-3.3767,.968,-.4656;4.8865,-1.2929,.1834;5.2515,.805,.0651;4.5085,-.149,.0793;.3863,.5407,-.308;.8573,-.7638,-.2096;1.264,1.6183,-.2618;3.085,.0921,-.0422;2.2144,-.9863,-.074;2.6198,1.397,-.135;-3.23,-2.1519,-1.1746;-3.9415,1.9383,.4232;.1952,-1.6166,-.2567;.883,2.6282,-.3343;2.575,-2.0022,-.0047;3.2949,2.2399,-.1068;-4.2307,-1.7437,-1.318;-3.1975,-2.7207,-.2448;-2.9898,-2.8101,-2.0052;-3.2288,2.7357,.6332;-4.2612,1.4788,1.3585;-4.8075,2.355,-.0852; 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" 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.206,-.6258,1.7916;-2.215,-.0185,-.0223;-.9251,.8486,-.4899;-2.2464,-1.1099,-1.179;-3.3767,.968,-.4656;4.8865,-1.2929,.1834;5.2515,.805,.0651;4.5085,-.149,.0793;.3863,.5407,-.308;.8573,-.7638,-.2096;1.264,1.6183,-.2618;3.085,.0921,-.0422;2.2144,-.9863,-.074;2.6198,1.397,-.135;-3.23,-2.1519,-1.1746;-3.9415,1.9383,.4232;.1952,-1.6166,-.2567;.883,2.6282,-.3343;2.575,-2.0022,-.0047;3.2949,2.2399,-.1068;-4.2307,-1.7437,-1.318;-3.1975,-2.7207,-.2448;-2.9898,-2.8101,-2.0052;-3.2288,2.7357,.6332;-4.2612,1.4788,1.3585;-4.8075,2.355,-.0852; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1565 GEPOL Volume 1700.3412 GEPOL Surface-area 962.1322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1481.40022190 1389.56052317 -2870.96074507 -4797.54183381 1926.58108874 -0.02258604 -2958.42351834 1477.02329644 2.00296334 67.999964966873 67.999964966873 135.999929933745 -103.841908041371 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 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 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 -2419.5761 -2103.6487 -525.1070 -524.6635 -524.6596 -524.4685 -524.4670 -399.4036 -282.3431 -281.4060 -281.1113 -281.0958 -280.5506 -280.5378 -280.2714 -280.2161 -218.1635 -184.8597 -162.4697 -162.3163 -162.3126 -134.6141 -134.5906 -134.5459 -37.4712 -33.7042 -32.4758 -32.3515 -31.8248 -27.6556 -25.4497 -24.3826 -23.9954 -22.5803 -22.2758 -22.2375 -20.5772 -19.9249 -18.8522 -18.5608 -18.1256 -17.8643 -17.5361 -17.2127 -16.4101 -16.1462 -15.7513 -15.4742 -15.3761 -15.3506 -15.0578 -14.8038 -14.2592 -13.9668 -13.4754 -12.9809 -12.4577 -12.3994 -11.9534 -11.7227 -11.6318 -11.6038 -11.4679 -11.1318 -10.0670 -9.7940 -9.5321 -9.3557 -0.5754 1.2000 2.1481 3.0979 3.3121 3.3864 3.6310 4.1242 4.1363 4.3165 4.6551 4.7495 5.1166 5.3483 5.4732 5.6875 5.8514 5.8839 6.1075 6.2605 6.3180 6.7491 6.8898 7.2578 7.4874 7.6790 7.7937 7.9273 8.1532 8.3135 8.3419 8.4605 8.5988 8.7802 8.9456 9.0981 9.4072 9.5211 9.7190 9.8927 10.2906 10.5944 10.6934 10.8977 11.1046 11.4071 11.4845 11.7537 11.9734 12.0699 12.1454 12.2722 12.5744 12.6459 12.9395 13.0224 13.0426 13.1383 13.3626 13.4766 13.7426 13.8986 14.1374 14.2699 14.4322 14.5293 14.5910 14.7377 14.8672 15.1491 15.2776 15.4328 15.4395 15.6721 15.8701 15.9462 16.0704 16.3055 16.4973 16.8455 16.9564 17.2982 17.6256 17.8529 18.0858 18.5269 18.7042 18.8364 19.0703 19.2435 19.4833 19.6187 19.7903 19.8959 20.0218 20.3154 20.4375 20.8088 20.9058 21.1858 21.7009 21.7941 22.1424 22.4354 22.5932 23.0389 23.1569 23.4409 23.5548 23.7469 23.8764 24.0791 24.3277 24.5088 24.8093 24.9966 25.2508 25.4849 25.5920 26.0606 26.4883 26.4955 26.7114 27.0846 27.3969 27.9158 27.9877 28.3752 28.5324 28.7234 28.7745 28.8737 29.0687 29.1505 29.4847 29.7903 29.9089 30.3227 30.5180 30.9422 31.0788 31.1903 31.4959 31.7075 32.0922 32.4596 32.5249 32.7320 33.5297 33.7122 33.8407 33.9595 34.3732 34.6329 34.8518 34.9844 35.3334 35.5934 35.9751 36.6617 36.9041 37.2288 37.3813 37.6144 38.0627 38.4469 38.5174 38.9650 39.1370 39.3972 39.5624 40.0485 40.2731 40.5113 40.7021 40.8824 41.1577 41.3065 41.4721 41.6123 41.7716 42.0225 42.4432 42.5908 42.7073 42.9483 43.3328 43.4890 43.6599 43.7756 43.9360 44.1201 44.3704 44.5829 44.8543 44.8841 45.0831 45.4624 45.8383 46.0420 46.4095 46.6971 46.8707 46.9445 47.4823 47.6513 47.9829 48.0058 48.3583 48.5825 48.7543 48.9919 49.2153 49.4155 49.8116 50.0422 50.3756 50.8963 51.5349 51.7685 52.0430 52.3856 52.6626 53.1671 53.5027 53.7505 54.2142 54.3254 54.7153 54.8603 55.1803 55.4557 55.7927 56.3276 56.5528 56.7899 56.8723 57.3019 57.5054 58.0837 58.6619 58.9643 59.0542 59.5414 59.5897 59.7685 60.7268 61.0626 61.3804 61.6403 61.9485 62.3982 62.6990 62.8137 63.2305 63.4103 63.9851 64.3969 64.7003 64.9303 65.0631 65.6801 66.3213 66.4919 67.1848 67.2686 67.7500 68.8444 69.4685 69.5637 70.6181 71.1203 71.5936 71.8607 72.2183 72.3052 72.4695 72.6436 72.8764 73.3030 74.1218 74.5745 75.0274 75.4544 75.8051 76.2171 76.5811 76.8860 76.9675 77.0793 77.3713 77.4173 77.6673 77.9182 78.3942 78.7856 78.8372 78.9321 79.2131 79.4794 79.7850 80.3843 80.6948 80.9214 81.1412 81.2643 81.5923 81.7251 81.9407 82.0868 82.2885 82.3996 82.7604 82.8562 83.0526 83.5128 83.8747 84.0593 84.3180 84.5333 84.7212 85.1335 85.2321 85.4760 85.9544 86.3032 86.4940 86.6166 87.1066 87.4565 87.9347 88.1835 88.4145 88.8530 89.0012 89.1070 89.4969 89.5979 90.0749 90.2589 90.8451 91.2414 91.5539 91.9119 92.3245 92.4533 92.6339 92.7861 92.9437 92.9888 93.3896 93.7701 94.5340 94.6510 94.8232 94.9038 95.5892 96.0490 96.4113 96.6272 97.0188 97.2390 97.5297 97.6469 97.9365 98.5990 98.9952 99.1003 100.2141 100.4075 100.6479 100.9280 101.1475 101.7319 101.8129 102.0850 102.4662 102.7276 103.4542 103.6354 104.4526 104.6664 104.9432 105.3967 105.6413 105.9165 106.2071 106.3833 106.4138 106.5053 106.6279 107.2553 107.5025 107.5803 108.5019 108.8231 109.0233 109.3601 110.1344 110.5795 110.9061 111.4464 111.8663 112.4125 112.5207 112.5674 112.7864 113.3649 113.8449 113.9003 114.0179 114.1708 115.3755 115.9165 116.2647 116.4290 116.7188 116.8670 116.9634 117.3929 117.8497 118.1851 118.3454 118.4303 118.4843 118.5598 118.9112 119.0873 120.2007 121.1220 121.6139 123.7709 124.3765 124.6898 125.1070 125.3922 125.6776 126.1510 126.2289 126.2889 126.9544 127.0333 128.2370 128.4428 128.6047 129.2658 130.6390 130.8371 130.9321 131.1348 131.9873 132.5186 132.7636 132.8549 133.6883 134.1691 135.1269 135.6393 136.4663 136.5171 136.7603 137.2715 137.3997 138.0227 138.2875 138.7404 138.9437 139.2311 139.5317 139.6522 140.4087 141.3314 141.6287 141.7849 141.9535 142.0807 142.2864 142.8406 143.4032 143.7148 143.9117 145.0041 145.3543 145.7040 146.1423 146.5493 146.9091 146.9759 147.2738 147.4514 147.6509 147.8388 147.9060 148.5120 148.7633 149.6556 149.8184 150.0613 150.9260 151.2319 152.6789 152.9538 153.0272 153.3747 153.6201 154.1430 154.4317 154.8363 155.1814 155.8355 156.3755 156.9888 157.4523 159.5503 160.4541 160.7533 161.7454 162.6763 162.9415 162.9884 163.8184 166.1865 166.5077 167.2565 167.7520 170.9860 171.6979 172.2528 172.3076 172.8760 173.5572 175.8612 176.0697 177.2565 177.8997 178.2152 178.8096 179.1367 181.7593 182.8023 183.4518 183.9039 184.0586 186.0938 186.3563 186.9671 187.4676 188.3553 188.7753 189.1266 189.9687 190.0237 190.2580 190.7454 191.2010 191.7678 191.9680 196.7420 197.1533 198.1772 198.5006 200.4213 201.2028 202.3475 202.6934 206.0682 206.7962 208.3930 216.3127 228.7649 231.4628 246.6093 247.0968 258.6588 443.3828 519.8209 619.5984 630.9932 632.9353 634.6692 636.9539 642.0591 642.3008 656.2912 890.7499 1199.9249 1201.7885 1202.5384 1204.1323 1207.8713 -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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.428458 0.742025 -0.304535 -0.332760 -0.336106 -0.386560 -0.386827 0.530339 0.251816 -0.113264 -0.159936 0.035888 -0.135509 -0.105496 -0.112954 -0.113856 0.137991 0.152746 0.163416 0.163898 0.128701 0.110518 0.129757 0.128144 0.112036 0.128989 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 16.4285 14.2580 8.3045 8.3328 8.3361 8.3866 8.3868 6.4697 5.7482 6.1133 6.1599 5.9641 6.1355 6.1055 6.1130 6.1139 0.8620 0.8473 0.8366 0.8361 0.8713 0.8895 0.8702 0.8719 0.8880 0.8710 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.4285 0.7420 -0.3045 -0.3328 -0.3361 -0.3866 -0.3868 0.5303 0.2518 -0.1133 -0.1599 0.0359 -0.1355 -0.1055 -0.1130 -0.1139 0.1380 0.1527 0.1634 0.1639 0.1287 0.1105 0.1298 0.1281 0.1120 0.1290 2.0076 5.5014 2.1724 2.0965 2.1155 1.8712 1.8698 4.1608 3.8337 3.9316 3.9975 3.7748 4.1001 4.0437 3.8341 3.8361 1.0211 1.0034 1.0150 1.0112 0.9902 1.0008 0.9896 0.9852 1.0009 0.9904 2.0076 5.5014 2.1724 2.0965 2.1155 1.8712 1.8698 4.1608 3.8337 3.9316 3.9975 3.7748 4.1001 4.0437 3.8341 3.8361 1.0211 1.0034 1.0150 1.0112 0.9902 1.0008 0.9896 0.9852 1.0009 0.9904 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.8609 1.0896 1.1905 1.2208 1.0003 0.8627 0.8649 0.1839 1.5786 1.5780 0.9964 1.3433 1.3709 1.5058 0.9569 1.5074 0.9802 1.3892 1.3631 0.9320 0.9376 0.9779 0.9734 0.9760 0.9752 0.9768 0.9769 0 1 1 2 1 3 1 4 2 8 3 14 4 15 5 6 5 7 6 7 7 11 8 9 8 10 9 12 9 16 10 13 10 17 11 12 11 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 -0.010651512 -1481.410873411612 -12.81636 9.75316 -3.06319 0.49729 0.00114 0.49843 -2.40384 1.55141 -0.85243 3.21842 8.18057