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 27 S S P O 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 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.2322,.3442,.4186;.8956,-.3488,1.3578;1.8747,-.0574,-.4478;3.3002,.5041,.0032;1.1757,1.2531,-1.0236;-2.9438,-.0357,1.7001;1.8902,-1.2334,-1.3477;-1.3652,-1.1538,-.1337;-.3429,-1.6067,.8838;-3.4846,.3486,-.8985;-4.4813,1.466,-.6668;4.324,-.4065,.4203;1.487,1.7041,-2.3507;-2.1073,-1.9457,-.264;-.9185,-.9476,-1.1074;-.8295,-1.8711,1.8233;.1695,-2.497,.5236;-2.9518,.4786,-1.8427;-3.9716,-.6286,-.9056;-4.0025,2.4453,-.6675;-5.2256,1.4622,-1.463;-5.0099,1.3408,.2773;4.5943,-1.0932,-.381;4.0143,-.978,1.2961;5.1911,.1938,.6815;2.5188,2.0494,-2.4175;.8207,2.5363,-2.5612;1.3177,.9196,-3.088; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1304.4895204760 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 2.101e-04 Time for diagonalization 0.146 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.224 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.2322,.3442,.4186;.8956,-.3488,1.3578;1.8747,-.0574,-.4478;3.3002,.5041,.0032;1.1757,1.2531,-1.0236;-2.9438,-.0357,1.7001;1.8902,-1.2334,-1.3477;-1.3652,-1.1538,-.1337;-.3429,-1.6067,.8838;-3.4845,.3486,-.8985;-4.4813,1.466,-.6668;4.324,-.4065,.4203;1.487,1.7041,-2.3507;-2.1073,-1.9457,-.264;-.9185,-.9476,-1.1074;-.8295,-1.8711,1.8233;.1695,-2.497,.5236;-2.9518,.4786,-1.8427;-3.9716,-.6286,-.9056;-4.0025,2.4453,-.6675;-5.2256,1.4622,-1.463;-5.0099,1.3408,.2773;4.5943,-1.0932,-.381;4.0143,-.978,1.2961;5.1911,.1938,.6815;2.5188,2.0494,-2.4175;.8207,2.5363,-2.5612;1.3177,.9196,-3.088; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.2322,.3442,.4186;.8956,-.3488,1.3578;1.8747,-.0574,-.4478;3.3002,.5041,.0032;1.1757,1.2531,-1.0236;-2.9438,-.0357,1.7001;1.8902,-1.2334,-1.3477;-1.3652,-1.1538,-.1337;-.3429,-1.6067,.8838;-3.4846,.3486,-.8985;-4.4813,1.466,-.6668;4.324,-.4065,.4203;1.487,1.7041,-2.3507;-2.1073,-1.9457,-.264;-.9185,-.9476,-1.1074;-.8295,-1.8711,1.8233;.1695,-2.497,.5236;-2.9518,.4786,-1.8427;-3.9716,-.6286,-.9056;-4.0025,2.4453,-.6675;-5.2256,1.4622,-1.463;-5.0099,1.3408,.2773;4.5943,-1.0932,-.381;4.0143,-.978,1.2961;5.1911,.1938,.6815;2.5188,2.0494,-2.4175;.8207,2.5363,-2.5612;1.3177,.9196,-3.088; 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 1660 GEPOL Volume 1675.0603 GEPOL Surface-area 936.3533 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50466675 1304.48952048 -2980.99418723 -4904.66837935 1923.67419213 -0.03651885 -3348.38912614 1671.88445939 2.00276347 65.000012667319 65.000012667319 130.000025334637 -105.491311196166 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 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 -2423.0165 -2420.8199 -2102.9598 -524.5422 -524.4972 -522.7341 -522.3593 -281.0386 -281.0383 -280.8929 -280.4984 -280.3008 -279.4009 -221.1968 -219.3702 -184.2223 -165.5085 -165.4728 -165.3138 -163.6838 -163.5865 -163.4555 -133.9690 -133.9565 -133.9064 -32.9329 -31.6592 -30.6566 -29.8331 -25.8016 -24.7973 -23.6159 -22.8052 -22.1080 -21.4825 -19.8028 -18.9378 -18.2964 -17.1026 -16.4512 -15.9997 -15.9372 -15.7801 -15.3568 -15.1071 -14.9892 -14.8207 -14.5112 -14.4493 -13.7519 -13.2605 -12.7958 -12.6999 -12.6257 -12.5544 -12.3781 -12.0995 -11.9975 -11.7428 -11.3365 -11.0676 -10.8510 -10.1678 -9.7240 -8.9340 2.1018 2.7449 2.9715 3.0527 3.2579 3.8271 3.9453 4.0985 4.2794 4.4708 4.5311 4.7547 4.9913 5.0838 5.1579 5.3590 5.5472 5.6686 5.8126 6.0508 6.0922 6.3183 6.3414 6.6109 6.6775 6.9520 7.2247 7.5870 7.7123 8.0023 8.2212 8.4370 8.5972 8.7660 8.8384 8.9984 9.2555 9.4084 9.5751 9.7641 9.9758 10.1864 10.4890 10.5701 10.8146 11.2570 11.5419 11.7217 11.8659 12.1315 12.2457 12.5301 12.6718 12.7577 13.0081 13.2404 13.3151 13.4374 13.5914 13.7402 13.9599 14.0719 14.2349 14.3063 14.4328 14.6166 14.6221 14.7119 14.8567 15.1448 15.3451 15.4134 15.4737 15.7045 15.7988 16.0262 16.1387 16.2037 16.5560 16.5752 16.8688 17.0200 17.1473 17.3960 17.7472 17.8693 17.9838 18.4732 18.8019 19.0651 19.4497 19.7218 20.0705 20.1755 20.4902 20.7905 21.4762 21.5971 21.8771 22.0661 22.4246 22.8622 23.0366 23.6278 23.8835 23.9904 24.2417 24.3590 24.5937 24.7439 24.8471 25.1360 25.3983 26.0297 26.3707 26.5147 26.5830 26.8716 26.9788 27.3947 27.6779 27.8359 27.9742 28.1267 28.2888 28.4411 28.6960 28.9422 29.0260 29.5659 29.6973 29.9204 30.1399 30.3586 30.6106 30.7686 30.9220 31.0853 31.2416 31.5079 31.8063 32.0702 32.2611 32.6551 32.8351 33.0476 33.1292 33.3016 33.5579 33.6804 33.9650 34.7077 34.9412 35.3782 35.5090 35.7170 35.8486 36.3684 37.0735 37.1862 37.5788 37.8005 38.1325 38.2544 38.8336 39.4770 39.6310 39.6976 39.9602 40.3605 40.6176 40.6329 40.6954 41.0515 41.2082 41.2893 41.3503 41.4373 41.6013 41.7919 41.9462 41.9973 42.1626 42.2532 42.4947 42.5070 42.6227 42.9120 43.3002 43.5256 43.7530 43.8183 44.1140 44.4939 44.5971 44.7120 44.7332 45.2598 45.4468 45.8028 46.2324 46.3991 46.7842 46.8734 47.1193 47.3738 47.6926 48.1124 48.2665 48.4886 48.9582 49.2081 49.4040 49.6097 49.9562 50.3903 50.5898 51.5630 51.9444 52.2128 52.6704 52.7560 53.2264 53.4277 53.6506 54.1766 54.4707 54.7410 54.8399 55.4022 55.6652 56.1240 56.4007 57.0096 57.6018 57.7876 58.0077 58.7036 58.7579 59.2966 59.6868 59.8125 60.6065 60.9174 61.4854 61.7545 62.0790 62.2930 62.5300 62.9570 63.5002 63.8176 64.2638 64.6850 64.8649 65.0286 65.3477 65.7688 66.5752 67.1808 67.5876 67.9460 68.7599 69.1335 69.4125 69.8889 70.1502 70.8910 71.3228 71.7061 71.7591 72.0329 72.2077 72.4319 72.8243 73.0112 73.2751 73.6841 73.7836 74.4402 74.6772 75.3008 75.3600 75.6260 76.5350 77.0491 77.4894 77.7450 77.9342 78.6861 78.7841 79.0066 79.2031 79.9289 80.6669 80.8139 80.8525 81.0229 81.3930 81.6772 81.7542 82.1612 82.3668 82.4326 82.7387 83.0381 83.3700 83.5227 83.8248 84.0379 84.3298 84.5438 84.6182 85.1324 85.3326 85.3700 85.5807 85.8422 86.1086 86.3235 86.6480 86.8996 86.9672 87.3822 87.5561 87.8248 87.9510 88.3000 88.6934 88.7856 89.1547 89.4241 89.5876 89.7819 90.1332 90.3117 90.8655 91.2183 91.8819 92.2622 92.7068 92.9628 93.0885 93.3401 93.7445 93.9412 94.1949 94.5865 95.1017 95.3581 96.7126 97.0933 97.3509 97.4238 97.6305 97.8118 98.0137 99.1106 99.5614 99.7964 100.2799 100.3859 100.6079 100.8365 101.0858 101.1546 101.4811 101.7870 101.9631 102.0407 102.3780 102.4708 102.9495 103.7041 103.7962 104.0997 104.7250 105.3288 105.5000 105.8596 106.0924 106.2914 106.4407 106.8464 107.0153 107.2985 107.6370 107.6965 107.8804 108.6893 108.9056 109.2998 109.8475 110.4312 110.7998 111.2335 111.6731 111.7571 112.0362 112.3693 112.4630 112.6435 112.6863 112.9916 113.3278 113.8184 114.1874 114.3514 114.5351 115.0415 115.1073 115.5067 116.0200 116.4916 116.6218 116.9333 116.9612 117.2743 117.3978 117.5505 118.0738 118.5609 118.6418 119.2831 119.4488 119.8413 121.2730 121.7273 122.2711 122.4518 123.5257 123.7996 124.3927 124.7674 125.4808 126.1444 126.2782 126.7379 126.9432 127.7300 128.2996 129.1863 129.7579 130.4208 130.6437 132.4578 132.7598 132.9395 134.1433 134.6749 135.2883 135.8366 136.2773 136.6148 136.6673 137.1065 137.3731 137.9579 138.1547 138.6158 138.9642 138.9840 139.0794 139.7271 140.4878 141.2171 141.9343 142.8370 143.3625 143.4203 143.4757 143.5406 143.7470 143.9851 144.3834 144.7710 145.0819 145.1180 145.4223 145.9759 146.0955 146.2586 146.3137 146.7440 147.1331 147.4201 147.7455 147.8465 148.1286 148.3905 148.5319 148.6414 148.8601 149.2858 149.5119 149.6539 149.9091 150.2374 150.9446 151.2458 151.4896 151.7742 152.3466 152.4523 152.6065 153.1823 153.2550 153.5257 154.7143 154.8432 155.0750 155.3049 155.6258 155.6456 156.4372 157.2634 157.3508 158.9410 160.9774 161.7330 163.3099 163.6973 167.1009 167.7613 168.5869 170.2060 173.8508 175.4328 175.6382 175.9224 176.6396 176.9845 179.9587 182.5362 182.9503 183.3062 184.6859 185.0778 186.2543 186.8036 187.5754 187.9464 188.4371 189.1627 189.5153 190.3089 190.5861 190.8848 191.0637 191.6337 192.5065 192.7068 194.9575 197.1658 197.7922 199.2462 199.7110 201.6341 209.7171 214.3567 231.3932 237.1008 247.4517 252.7577 255.9147 259.6257 261.5513 264.4158 458.3896 529.9334 565.2804 633.8207 634.9509 636.3626 641.9460 641.9493 645.8909 1189.9616 1193.0548 1200.2943 1201.7803 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.486348 -0.172966 0.847272 -0.359489 -0.342753 -0.682404 -0.618271 -0.189371 -0.103922 -0.131084 -0.256654 -0.109585 -0.119463 0.140320 0.117722 0.134455 0.132196 0.113181 0.108607 0.091820 0.096556 0.090839 0.119722 0.109724 0.128205 0.124946 0.126899 0.117150 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 15.5137 16.1730 14.1527 8.3595 8.3428 8.6824 8.6183 6.1894 6.1039 6.1311 6.2567 6.1096 6.1195 0.8597 0.8823 0.8655 0.8678 0.8868 0.8914 0.9082 0.9034 0.9092 0.8803 0.8903 0.8718 0.8751 0.8731 0.8828 16.0000 16.0000 15.0000 8.0000 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 0.4863 -0.1730 0.8473 -0.3595 -0.3428 -0.6824 -0.6183 -0.1894 -0.1039 -0.1311 -0.2567 -0.1096 -0.1195 0.1403 0.1177 0.1345 0.1322 0.1132 0.1086 0.0918 0.0966 0.0908 0.1197 0.1097 0.1282 0.1249 0.1269 0.1172 3.5644 2.2757 5.4895 2.0963 2.0768 1.6960 1.9753 3.9280 3.8781 3.9093 3.9323 3.8485 3.8455 1.0131 1.0332 1.0233 1.0220 1.0153 1.0141 1.0036 1.0029 1.0196 0.9960 0.9944 0.9904 0.9909 0.9885 0.9955 3.5644 2.2757 5.4895 2.0963 2.0768 1.6960 1.9753 3.9280 3.8781 3.9093 3.9323 3.8485 3.8455 1.0131 1.0332 1.0233 1.0220 1.0153 1.0141 1.0036 1.0029 1.0196 0.9960 0.9944 0.9904 0.9909 0.9885 0.9955 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.5147 0.9498 0.9565 1.1519 0.9453 1.1813 1.1846 1.8590 0.8707 0.8687 0.9633 0.9731 0.9622 0.9620 0.9909 0.9578 0.9610 0.9844 0.9885 0.9852 0.9884 0.9823 0.9714 0.9768 0.9787 0.9760 0.9758 0 5 0 7 0 9 1 2 1 8 2 3 2 4 2 6 3 11 4 12 7 8 7 13 7 14 8 15 8 16 9 10 9 17 9 18 10 19 10 20 10 21 11 22 11 23 11 24 12 25 12 26 12 27 -0.011553809 -1676.516220558574 -8.49761 9.14732 0.64971 0.81293 -0.74584 0.06709 -8.55719 6.54972 -2.00747 2.11106 5.36589