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:-3.0689,-.6916,.5852;1.0592,.4686,1.6575;1.5872,.5533,-.3488;1.7565,-.976,-.7614;3.1036,1.0415,-.2827;-3.5811,-2.1135,.4383;.6809,1.3588,-1.2047;-1.3467,-.8447,1.1612;-.7614,.5104,1.5179;-2.7544,-.079,-1.0998;-2.0786,-1.0827,-2.0085;1.9598,-1.3246,-2.1438;3.4141,2.4299,-.0964;-1.3951,-1.4869,2.0415;-.7769,-1.3747,.3991;-1.0235,1.2976,.8131;-1.1108,.8351,2.4973;-3.7404,.1909,-1.4824;-2.1865,.8482,-1.0093;-2.656,-2.002,-2.0876;-1.999,-.657,-3.0083;-1.0706,-1.3356,-1.6836;1.1819,-.9027,-2.7789;1.9153,-2.4083,-2.1989;2.9363,-.9866,-2.4894;3.1593,2.7528,.9134;2.8922,3.0554,-.8197;4.4855,2.5339,-.2437; 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 1308.3241437580 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 1.529e-04 Time for diagonalization 0.145 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.221 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:-3.0689,-.6916,.5852;1.0592,.4686,1.6575;1.5872,.5533,-.3488;1.7565,-.976,-.7614;3.1036,1.0415,-.2827;-3.5811,-2.1135,.4383;.6809,1.3588,-1.2047;-1.3467,-.8447,1.1612;-.7614,.5104,1.5179;-2.7544,-.079,-1.0998;-2.0786,-1.0827,-2.0085;1.9598,-1.3246,-2.1438;3.4141,2.4299,-.0964;-1.3951,-1.4869,2.0415;-.7769,-1.3747,.3991;-1.0235,1.2976,.8131;-1.1108,.8351,2.4973;-3.7404,.1909,-1.4824;-2.1865,.8482,-1.0093;-2.656,-2.002,-2.0876;-1.999,-.657,-3.0083;-1.0706,-1.3356,-1.6836;1.1819,-.9027,-2.7789;1.9153,-2.4083,-2.1989;2.9363,-.9866,-2.4894;3.1593,2.7528,.9134;2.8922,3.0554,-.8197;4.4855,2.5339,-.2437; 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" 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:-3.0689,-.6916,.5852;1.0592,.4686,1.6575;1.5872,.5533,-.3488;1.7565,-.976,-.7614;3.1036,1.0415,-.2827;-3.5811,-2.1135,.4383;.6809,1.3588,-1.2047;-1.3467,-.8447,1.1612;-.7614,.5104,1.5179;-2.7544,-.079,-1.0998;-2.0786,-1.0827,-2.0085;1.9598,-1.3246,-2.1438;3.4141,2.4299,-.0964;-1.3951,-1.4869,2.0415;-.7769,-1.3747,.3991;-1.0235,1.2976,.8131;-1.1108,.8351,2.4973;-3.7404,.1909,-1.4824;-2.1865,.8482,-1.0093;-2.656,-2.002,-2.0876;-1.999,-.657,-3.0083;-1.0706,-1.3356,-1.6836;1.1819,-.9027,-2.7789;1.9153,-2.4083,-2.1989;2.9363,-.9866,-2.4894;3.1593,2.7528,.9134;2.8922,3.0554,-.8197;4.4855,2.5339,-.2437; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 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 1652 GEPOL Volume 1685.5655 GEPOL Surface-area 953.8882 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.49916817 1308.32414376 -2984.82331193 -4911.56722950 1926.74391757 -0.04274866 -3348.35860559 1671.85943742 2.00277519 64.999859647333 64.999859647333 129.999719294666 -105.490657096992 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 -2423.1268 -2420.9285 -2103.0627 -524.5836 -524.5575 -522.8627 -522.4795 -281.0312 -281.0123 -280.9625 -280.5026 -280.3171 -279.3481 -221.3051 -219.4730 -184.3205 -165.6110 -165.5895 -165.4209 -163.7858 -163.6908 -163.5585 -134.0670 -134.0552 -134.0059 -32.9764 -31.6846 -30.7228 -29.9307 -25.8920 -24.7585 -23.6104 -22.8365 -22.1049 -21.3716 -20.2896 -18.6470 -18.4410 -17.1186 -16.6143 -16.0913 -15.9927 -15.6935 -15.3552 -15.1431 -14.9850 -14.7381 -14.5737 -14.4003 -13.6737 -13.6111 -12.9557 -12.6267 -12.5546 -12.4628 -12.4093 -12.2005 -12.0549 -11.7993 -11.4301 -11.1397 -11.0228 -10.2911 -9.7237 -9.0493 1.8996 2.6051 2.9673 3.0868 3.3632 3.7470 4.0684 4.1438 4.3067 4.4187 4.6589 4.7655 5.0673 5.1816 5.3737 5.4600 5.5634 5.6688 5.7373 5.9705 6.1685 6.2942 6.6405 6.7358 6.9052 7.1162 7.3341 7.8213 7.8979 8.0031 8.2583 8.3991 8.5693 8.6865 8.7522 9.0175 9.3052 9.7713 9.8232 9.9964 10.1628 10.4558 10.5910 10.6816 11.0623 11.3378 11.4177 11.8007 12.0128 12.1541 12.3161 12.6877 12.7907 12.9432 13.1575 13.2697 13.3202 13.5394 13.5993 13.8717 13.9285 14.0687 14.2558 14.4142 14.5758 14.6739 14.8092 14.9188 15.0486 15.2373 15.4253 15.5148 15.6756 15.9153 16.0417 16.1197 16.3193 16.4499 16.6548 16.9448 17.1562 17.2114 17.4777 17.8246 18.0496 18.1048 18.4235 18.7822 18.9348 19.4096 19.9126 20.0854 20.3209 20.5844 20.7849 21.0111 21.3099 21.5054 21.7938 22.3178 22.7964 23.0643 23.3300 23.6396 24.0741 24.0927 24.4924 24.6634 24.7140 24.9753 25.2146 25.7558 25.8170 25.8652 26.2879 26.3984 26.7999 26.8114 26.9837 27.4882 27.7252 27.7391 28.0667 28.2789 28.3899 28.5864 28.8359 29.0665 29.1098 29.6104 29.6620 30.0126 30.3728 30.7640 30.9033 30.9542 31.2947 31.3960 31.7083 31.7852 32.1548 32.2150 32.4967 32.5725 33.0437 33.1905 33.4304 33.5323 33.8230 34.2618 34.5894 35.0998 35.2878 35.6887 35.7476 36.0720 36.3807 36.5755 37.0258 37.2568 37.4925 37.8218 38.0695 38.5449 38.6573 39.4384 39.5028 39.6662 39.8690 40.0396 40.3644 40.4794 40.6762 41.1483 41.2910 41.5364 41.8248 41.9279 42.0260 42.0445 42.2593 42.4440 42.5904 42.7276 43.1257 43.1836 43.7241 43.8376 43.8702 44.0291 44.1810 44.4834 44.7293 44.7786 45.1215 45.1886 45.3837 45.7498 46.3172 46.3595 46.6317 46.9720 47.1753 47.2938 47.7409 47.9409 47.9769 48.2787 48.4325 48.4922 48.5779 48.9489 49.1611 49.4628 49.7073 50.2963 50.4697 50.7713 50.9308 51.6872 52.0314 52.8910 52.9860 53.4266 53.7471 53.9671 54.4985 54.5439 55.0767 55.3244 55.6693 55.8072 56.6691 57.0092 57.2900 57.5585 57.9607 58.3290 58.8042 59.1676 59.6573 60.5827 60.7527 61.3652 61.7416 61.9223 62.0008 62.5638 62.8670 63.3843 63.9406 64.4491 64.5909 65.0665 65.1768 65.3992 65.9038 66.3315 66.7023 67.3243 67.5739 68.2249 68.7052 69.0780 69.5465 69.8613 70.1591 70.3281 71.0892 71.6943 71.9144 72.2008 72.4513 72.7813 72.8406 73.0864 73.5705 74.0097 74.1935 74.6575 74.8321 75.4334 75.8629 76.5172 76.7698 77.1026 77.8591 78.0525 78.5829 78.6262 78.7806 79.2285 79.6375 79.7141 80.3366 80.5184 80.6888 81.0051 81.2416 81.6144 81.7159 81.8011 82.1939 82.3904 82.6308 82.8358 83.3552 83.4921 83.5075 83.7879 84.0659 84.3476 84.5647 84.6807 85.0238 85.3947 85.8586 86.2332 86.3805 86.6871 86.7777 86.9487 87.7560 87.9768 88.1708 88.4936 88.6479 88.8445 88.9010 89.0898 89.4618 89.5950 89.9092 90.3046 90.4197 90.7377 91.1710 91.6127 92.2152 92.3625 92.8645 93.0624 93.3814 93.5133 93.8260 93.9131 94.3136 95.3360 95.9716 96.4563 96.8947 97.3340 97.4826 97.7817 98.0235 98.2797 98.4025 98.8354 99.2805 99.6039 99.8430 100.5270 100.7109 101.0932 101.2087 101.5372 101.6336 101.9422 102.1109 102.1973 102.7103 103.2901 103.4601 103.6018 104.0147 104.5619 104.6762 105.6583 105.8916 106.1185 106.2625 106.5022 106.6455 107.0275 107.2777 107.3544 107.5986 108.0654 108.3014 109.0291 109.2991 109.7345 110.0749 110.6622 110.8587 111.3198 111.6666 111.7463 112.2656 112.5075 112.6057 112.7965 113.1016 113.3957 113.9663 114.1776 114.2263 114.3764 114.8003 115.2695 115.4893 115.9893 116.3543 116.5073 116.6295 117.1366 117.3107 117.5808 118.4461 118.5950 118.7435 118.8653 119.0028 119.3902 119.9213 120.1583 121.1228 122.4194 123.2395 123.3724 124.1043 124.3583 124.8803 125.5387 126.2157 126.3663 126.7054 126.9533 127.4638 127.5411 128.9110 129.7235 129.9926 130.3579 130.6159 131.3158 132.4842 132.7532 134.8349 134.9650 135.2769 136.1233 136.3830 136.6688 136.8003 137.2223 137.6412 138.0961 138.4508 138.7980 138.9490 139.1208 139.7585 139.9432 140.7276 141.3795 141.6704 142.0981 143.0102 143.2657 143.3896 143.4608 143.5974 143.6230 143.9649 144.6750 145.0349 145.3797 145.5439 145.7783 145.9161 146.0382 146.3110 146.4444 146.5756 147.2891 147.3724 147.7750 147.9658 148.1377 148.4839 148.5309 148.8194 149.2115 149.4039 149.7964 150.1848 150.5052 151.2419 151.3070 151.4186 151.8589 152.1101 152.3621 152.8758 153.3783 153.5835 153.8203 154.0773 154.7453 155.1705 155.5520 155.6790 156.4567 158.0923 158.3157 158.3526 159.6836 160.8291 161.5396 163.0953 163.4067 167.0704 167.7280 168.7130 170.2062 173.6891 175.1144 175.7893 176.0746 176.3410 177.1081 180.2423 182.4679 182.6295 183.3366 184.1856 184.8189 186.6570 186.9081 187.3543 187.6730 188.3020 188.9306 189.2483 189.5767 190.2224 190.5663 190.9533 191.6557 192.2409 192.5415 194.7932 197.0312 197.9578 198.3934 199.7425 201.8532 209.6124 214.0174 231.5395 236.8236 246.7189 252.3413 255.8068 260.0432 260.5957 263.4200 457.7021 528.8037 562.5524 632.2138 634.2148 637.5463 641.9900 642.5713 646.6802 1189.0137 1193.3159 1200.3179 1201.7636 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 0.476705 -0.170332 0.866122 -0.355450 -0.365667 -0.705573 -0.638401 -0.163759 -0.141809 -0.123963 -0.273036 -0.118476 -0.106743 0.148809 0.118807 0.131313 0.153774 0.130542 0.109832 0.094125 0.112250 0.077055 0.114453 0.133191 0.135774 0.111398 0.119009 0.130052 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 15.5233 16.1703 14.1339 8.3555 8.3657 8.7056 8.6384 6.1638 6.1418 6.1240 6.2730 6.1185 6.1067 0.8512 0.8812 0.8687 0.8462 0.8695 0.8902 0.9059 0.8877 0.9229 0.8855 0.8668 0.8642 0.8886 0.8810 0.8699 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 0.4767 -0.1703 0.8661 -0.3555 -0.3657 -0.7056 -0.6384 -0.1638 -0.1418 -0.1240 -0.2730 -0.1185 -0.1067 0.1488 0.1188 0.1313 0.1538 0.1305 0.1098 0.0941 0.1123 0.0771 0.1145 0.1332 0.1358 0.1114 0.1190 0.1301 3.5295 2.2788 5.4646 2.0664 2.1026 1.6686 1.9434 3.8611 3.8939 3.8402 3.9481 3.8244 3.8465 1.0158 1.0226 1.0241 1.0012 1.0048 1.0287 1.0255 1.0001 0.9927 0.9925 0.9869 0.9929 0.9933 0.9956 0.9899 3.5295 2.2788 5.4646 2.0664 2.1026 1.6686 1.9434 3.8611 3.8939 3.8402 3.9481 3.8244 3.8465 1.0158 1.0226 1.0241 1.0012 1.0048 1.0287 1.0255 1.0001 0.9927 0.9925 0.9869 0.9929 0.9933 0.9956 0.9899 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.5160 0.9098 0.9342 1.1614 0.9337 1.1835 1.1902 1.8242 0.8485 0.8662 0.9142 0.9641 0.9949 0.9986 0.9659 0.9314 0.9703 0.9676 0.9941 0.9827 0.9871 0.9788 0.9741 0.9790 0.9755 0.9790 0.9763 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 -0.013651588 -1676.512819762011 -0.64354 2.65692 2.01338 0.12699 1.47112 1.59812 -9.63170 9.27706 -0.35464 2.59489 6.59568