Orca 5.0.3 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 26 27 28 O O N C C C C C 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.9004,.4623,.8902;1.5028,.5372,-1.2899;3.0449,.2894,.3562;-.7191,-1.8375,.1124;-1.2302,-.4158,.1849;-.8267,-2.3862,-1.3093;-1.454,-2.7366,1.1051;-.4253,.6633,.536;-2.5647,-.1324,-.1115;-.9083,1.9618,.594;-3.0675,1.1578,-.0599;-2.2376,2.2121,.2985;1.8084,.435,-.1171;4.1836,.1886,-.5269;.3363,-1.8522,.3902;-1.8659,-2.4562,-1.6347;-.3959,-3.387,-1.3645;-.2934,-1.7549,-2.021;-1.3515,-2.3698,2.127;-1.0469,-3.7484,1.0733;-2.5194,-2.8039,.878;-3.2253,-.9434,-.394;-.2424,2.7678,.8757;-4.1074,1.3402,-.2966;-2.6197,3.2231,.3445;3.1808,.1732,1.3482;5.0848,.1951,.0789;4.2328,1.0342,-1.211;4.1711,-.7329,-1.1101; 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 851 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 644 ENuc 910.7102519546 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 6.282e-06 Time for diagonalization 0.123 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.100 sec Total time needed 0.227 sec 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.9004,.4623,.8902;1.5028,.5372,-1.2899;3.0449,.2894,.3562;-.7191,-1.8375,.1124;-1.2302,-.4158,.1849;-.8267,-2.3862,-1.3093;-1.454,-2.7366,1.1051;-.4253,.6633,.536;-2.5647,-.1324,-.1115;-.9083,1.9618,.594;-3.0675,1.1578,-.0599;-2.2376,2.2121,.2985;1.8084,.435,-.1171;4.1836,.1886,-.5269;.3363,-1.8522,.3902;-1.8659,-2.4562,-1.6347;-.3959,-3.387,-1.3645;-.2934,-1.7549,-2.021;-1.3515,-2.3698,2.127;-1.0469,-3.7484,1.0733;-2.5194,-2.8039,.878;-3.2253,-.9434,-.394;-.2424,2.7678,.8757;-4.1074,1.3402,-.2966;-2.6197,3.2231,.3445;3.1808,.1732,1.3482;5.0848,.1951,.0789;4.2328,1.0343,-1.211;4.1711,-.7329,-1.1101; 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 "WATER" 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.9004,.4623,.8902;1.5028,.5372,-1.2899;3.0449,.2894,.3562;-.7191,-1.8375,.1124;-1.2302,-.4158,.1849;-.8267,-2.3862,-1.3093;-1.454,-2.7366,1.1051;-.4253,.6633,.536;-2.5647,-.1324,-.1115;-.9083,1.9618,.594;-3.0675,1.1578,-.0599;-2.2376,2.2121,.2985;1.8084,.435,-.1171;4.1836,.1886,-.5269;.3363,-1.8522,.3902;-1.8659,-2.4562,-1.6347;-.3959,-3.387,-1.3645;-.2934,-1.7549,-2.021;-1.3515,-2.3698,2.127;-1.0469,-3.7484,1.0733;-2.5194,-2.8039,.878;-3.2253,-.9434,-.394;-.2424,2.7678,.8757;-4.1074,1.3402,-.2966;-2.6197,3.2231,.3445;3.1808,.1732,1.3482;5.0848,.1951,.0789;4.2328,1.0342,-1.211;4.1711,-.7329,-1.1101; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1749 GEPOL Volume 1388.5388 GEPOL Surface-area 847.7262 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -633.50640170 910.71025195 -1544.21665365 -2668.11934905 1123.90269540 -0.02939878 -1264.18732559 630.68092389 2.00448004 51.999872887081 51.999872887081 103.999745774162 -61.561064416958 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 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 0.0000 0.0000 -524.7973 -522.8804 -393.2228 -283.9428 -281.4027 -280.2620 -280.0021 -279.7625 -279.7596 -279.7244 -279.6982 -279.6747 -279.0729 -279.0650 -33.8962 -31.2479 -28.7117 -26.8010 -25.1095 -23.8422 -23.1872 -22.3569 -21.5734 -20.2307 -20.0780 -18.9220 -18.5455 -18.0130 -16.6739 -16.4989 -16.0736 -15.4348 -15.0882 -14.8507 -14.6251 -14.4313 -14.2306 -13.9061 -13.7296 -13.2252 -13.0247 -12.8655 -12.5759 -12.4427 -11.7290 -11.6959 -11.2375 -11.0781 -10.8844 -9.8121 -9.2900 -9.0674 1.6121 1.8088 3.2573 3.3817 3.7916 4.0814 4.3586 4.5451 4.7541 4.9169 5.0444 5.1893 5.4790 5.6396 5.7958 5.9514 6.0694 6.2598 6.3934 6.5863 6.8035 6.9417 7.1362 7.2989 7.4592 7.5801 7.7488 7.9984 8.1403 8.3487 8.5126 8.6187 8.7108 9.1151 9.3197 9.6224 9.8186 10.0913 10.1740 10.5530 10.5845 10.7343 11.0311 11.2108 11.4189 11.4784 11.8666 11.9598 11.9786 12.1078 12.4577 12.5197 12.8855 13.0048 13.2700 13.3058 13.4888 13.7315 13.8307 13.9072 14.1415 14.2796 14.4358 14.4584 14.6512 14.9612 14.9792 15.1203 15.3499 15.4578 15.5894 15.8030 15.8975 16.0424 16.0807 16.2628 16.6177 16.6969 16.7963 16.9925 17.3854 17.4784 17.8839 18.0954 18.4228 18.5954 18.8374 18.8702 19.3037 19.3463 19.4589 19.8089 20.6118 20.8908 21.1382 21.3617 21.5714 21.7513 22.1363 22.4069 22.4982 22.8064 22.9793 23.2928 23.5394 24.1362 24.4417 24.4951 24.5946 24.9339 25.0141 25.3657 25.6062 25.8838 25.9855 26.0835 26.4129 26.7542 27.0226 27.1704 27.7020 27.8545 27.9940 28.2636 28.4856 28.5697 28.7717 29.0365 29.2025 29.4605 29.5993 29.7284 29.8270 29.9376 30.2708 30.2991 30.8131 31.1922 31.3973 31.5323 31.8545 32.1293 32.4074 32.4342 32.7593 33.2661 33.7092 33.8105 34.0902 34.2536 34.5528 35.0156 35.1312 35.6404 35.6688 35.8662 36.1681 36.5846 36.6483 36.8257 37.0287 37.2768 37.8167 37.9046 38.2075 38.3949 38.5883 38.7505 38.9405 39.1732 39.2955 39.8153 40.1484 40.3200 40.5679 40.7092 40.8945 41.0021 41.4585 41.7005 42.1577 42.2362 42.5601 42.6630 42.8871 42.9781 43.0702 43.5646 43.5965 44.0682 44.2253 44.3328 44.4662 44.6559 44.9109 45.1218 45.1790 45.3670 45.7900 45.9759 46.2471 46.4527 46.7905 47.0308 47.2830 47.5687 47.9026 48.1581 48.5651 48.7811 49.0513 49.2062 49.8959 50.2634 50.7092 50.7735 51.3766 51.6398 52.1107 52.7402 53.0122 53.6960 53.9720 54.6967 54.8934 55.4398 56.4672 56.5306 56.8545 57.2307 57.5598 58.0115 58.2858 58.4330 58.7491 59.0907 59.6715 60.0007 60.0867 61.0260 61.2432 61.8724 62.4833 63.1066 63.3343 63.5931 64.1443 64.9555 65.1566 66.0150 66.3188 66.9538 67.2647 67.3291 68.0664 68.1890 68.8288 69.3874 69.8741 70.3171 70.6940 70.9891 71.6961 72.1521 72.4568 72.7294 72.7736 73.0594 73.5532 73.8993 74.5354 75.1370 75.2919 75.5744 76.0227 76.2040 76.5252 76.6894 77.2091 77.8949 78.1615 78.2019 78.6222 78.7681 78.8159 79.0779 79.1034 79.3969 79.5511 79.7526 79.8733 80.2041 80.5226 81.2178 81.3281 81.5016 81.6940 81.9855 82.1437 82.2882 82.4301 82.7557 82.9343 83.1578 83.2610 83.8321 84.0388 84.1067 84.7194 84.8105 84.9896 85.2387 85.3645 85.6982 85.8242 85.9225 86.0941 86.3784 86.4505 86.4819 86.6927 87.2200 87.4496 87.8014 87.9544 88.2987 88.5288 88.9029 88.9436 89.3061 89.4560 89.5819 89.8506 90.0296 90.3361 90.5930 90.8309 90.9713 91.5056 91.6581 91.7489 92.2266 92.4550 92.8535 93.1838 93.4405 93.6842 93.8977 94.0216 94.1714 94.2804 94.5344 94.8859 95.0884 95.4399 95.5465 95.7939 95.8812 96.1361 96.3512 96.8757 97.0013 97.3480 97.4185 97.5564 97.6793 98.0582 98.1698 98.5633 98.8852 99.0476 99.2968 99.4339 99.6604 99.8500 99.9499 100.5125 100.6736 100.8382 101.5372 101.6234 101.9003 102.2385 102.6032 102.8358 103.1456 103.5213 103.7194 104.1500 104.2815 104.6979 104.9216 105.4000 105.5400 105.7420 105.9411 106.0732 106.3936 106.4310 107.2404 107.3953 107.6094 107.8078 108.0820 108.2758 108.3990 108.5283 108.9281 109.2808 109.4443 109.7355 110.1989 110.5826 110.8205 111.2143 111.6391 111.7991 112.3547 112.4984 112.6912 113.2058 113.7928 114.0887 114.1955 114.4171 114.6124 114.7701 114.8715 115.2355 115.3521 115.4927 115.8128 116.0218 116.3274 116.3919 116.5986 116.8803 117.2871 117.5357 117.7308 117.9054 118.0295 118.2723 118.3289 118.6036 119.1818 119.3202 119.4876 119.9875 120.1451 120.5088 120.5791 120.8410 121.1051 121.2939 121.3694 122.6254 122.9126 123.2129 123.8232 124.1049 124.4317 125.1111 125.4554 126.2719 126.5448 126.9051 127.3633 127.8320 128.1729 128.6996 129.1090 129.2309 129.7757 130.0779 130.4283 130.6474 130.7381 131.0348 131.7819 131.8964 132.0048 132.0852 132.5654 132.9646 133.0303 133.4026 133.9570 134.3981 135.1590 135.6899 136.0080 136.2175 136.4082 136.5688 137.3990 137.5049 137.8617 139.1692 140.2985 140.4582 140.9937 141.5340 142.3817 142.6849 143.1592 143.4362 143.4622 144.0001 144.3421 144.6395 145.4186 145.7019 145.8564 145.9092 146.4388 147.1618 147.2106 147.5257 148.0387 148.4769 148.6603 148.8270 149.0325 149.2862 149.4666 149.6989 149.9840 150.6922 150.8615 151.0635 151.2757 151.4395 151.7506 152.9540 153.6102 153.7319 153.9974 154.2456 154.7041 155.0661 155.2701 155.8555 156.5180 157.3822 157.8676 157.9228 158.1345 159.1655 159.4509 160.4431 161.0463 161.4466 163.2984 164.2140 165.1082 166.6608 167.5711 168.5379 170.2690 172.3234 174.1039 175.5923 177.1318 178.3666 178.8967 180.4088 181.2801 184.6320 186.9589 188.0645 189.0392 193.2661 195.7999 196.0001 198.4067 204.3955 207.2792 617.8459 632.0430 633.9328 635.2115 635.9956 637.9955 645.2727 645.6168 646.7806 649.7895 657.2419 900.0253 1198.4472 1211.8415 -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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.346248 -0.551771 -0.218400 0.070854 0.045753 -0.278061 -0.290362 0.144653 -0.194730 -0.145919 -0.170051 -0.174196 0.526008 -0.163178 0.042520 0.086486 0.097143 0.091877 0.099624 0.095481 0.087059 0.146031 0.151106 0.159943 0.161174 0.188339 0.115469 0.108823 0.114573 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H 8.3462 8.5518 7.2184 5.9291 5.9542 6.2781 6.2904 5.8553 6.1947 6.1459 6.1701 6.1742 5.4740 6.1632 0.9575 0.9135 0.9029 0.9081 0.9004 0.9045 0.9129 0.8540 0.8489 0.8401 0.8388 0.8117 0.8845 0.8912 0.8854 8.0000 8.0000 7.0000 6.0000 6.0000 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 -0.3462 -0.5518 -0.2184 0.0709 0.0458 -0.2781 -0.2904 0.1447 -0.1947 -0.1459 -0.1701 -0.1742 0.5260 -0.1632 0.0425 0.0865 0.0971 0.0919 0.0996 0.0955 0.0871 0.1460 0.1511 0.1599 0.1612 0.1883 0.1155 0.1088 0.1146 2.0662 1.9487 3.2131 3.7930 3.5656 3.9100 3.9289 3.7781 3.9241 3.9803 3.9135 3.9017 4.2375 3.9012 1.0306 1.0033 1.0035 1.0149 1.0031 1.0029 1.0036 1.0000 0.9978 0.9904 0.9885 1.0063 0.9977 0.9935 0.9887 2.0662 1.9487 3.2131 3.7930 3.5656 3.9100 3.9289 3.7781 3.9241 3.9803 3.9135 3.9017 4.2375 3.9012 1.0306 1.0033 1.0035 1.0149 1.0031 1.0029 1.0036 1.0000 0.9978 0.9904 0.9885 1.0063 0.9977 0.9935 0.9887 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8426 1.0882 1.7872 1.3234 0.9083 0.9598 0.8711 0.9378 0.9392 1.0427 1.3260 1.3307 0.9862 0.9956 0.9887 0.9938 0.9944 0.9903 1.4410 1.4683 0.9790 1.4167 0.9835 1.3950 0.9837 0.9809 0.9802 0.9834 0.9826 0 7 0 12 1 12 2 12 2 13 2 25 3 4 3 5 3 6 3 14 4 7 4 8 5 15 5 16 5 17 6 18 6 19 6 20 7 9 8 10 8 21 9 11 9 22 10 11 10 23 11 24 13 26 13 27 13 28 -0.011795408 -633.518197103757 0.08442 0.81280 0.89722 -10.44961 10.00776 -0.44185 -1.31270 2.59932 1.28662 1.62961 4.14214