Orca 5.0.2 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 29 30 31 32 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.5128,.5349,-.3368;-1.1569,1.2138,1.333;4.2187,-.7817,.248;-.3905,.9255,-.7896;1.8237,-.0572,-.2303;3.2879,.3086,.0285;1.0041,1.1936,-.5243;4.43,-1.6037,-.9207;3.9089,-1.5751,1.4145;-3.6516,.5563,.527;-4.8094,-.0678,-.2208;-1.3325,.9118,.1678;-4.5903,-1.5319,-.5732;1.7442,-.743,-1.0792;1.3963,-.5689,.6364;3.334,.9705,.8999;3.6603,.8959,-.8176;1.074,1.8971,.306;1.4123,1.7063,-1.3972;-.6407,.5924,-1.7077;3.5623,-2.2119,-1.217;5.2581,-2.2933,-.7436;4.703,-.9803,-1.7744;3.7876,-.9298,2.2867;4.7329,-2.2596,1.6271;2.998,-2.1848,1.3223;-3.8839,1.5878,.8059;-3.4469,-.0024,1.4441;-5.6903,.0298,.4184;-5.0226,.5126,-1.123;-5.4729,-1.9523,-1.0564;-3.7517,-1.6674,-1.257;-4.3903,-2.1279,.3197; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 827.4284552618 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 6.250e-05 Time for diagonalization 0.172 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.261 sec 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.5128,.5349,-.3368;-1.1569,1.2138,1.333;4.2187,-.7817,.248;-.3905,.9255,-.7896;1.8237,-.0572,-.2303;3.2879,.3086,.0285;1.0041,1.1936,-.5243;4.43,-1.6037,-.9207;3.9089,-1.5751,1.4145;-3.6516,.5563,.527;-4.8094,-.0678,-.2208;-1.3325,.9118,.1678;-4.5903,-1.5319,-.5732;1.7442,-.743,-1.0792;1.3963,-.5689,.6364;3.334,.9705,.8999;3.6603,.8959,-.8176;1.074,1.8971,.306;1.4123,1.7063,-1.3972;-.6407,.5924,-1.7077;3.5623,-2.2119,-1.217;5.2581,-2.2933,-.7436;4.703,-.9803,-1.7744;3.7876,-.9298,2.2867;4.7329,-2.2596,1.6271;2.998,-2.1848,1.3223;-3.8839,1.5878,.8059;-3.4469,-.0024,1.4441;-5.6903,.0298,.4184;-5.0226,.5126,-1.123;-5.4729,-1.9523,-1.0564;-3.7517,-1.6674,-1.257;-4.3903,-2.1279,.3197; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.5128,.5349,-.3368;-1.1569,1.2138,1.333;4.2187,-.7817,.248;-.3905,.9255,-.7896;1.8237,-.0572,-.2303;3.2879,.3086,.0285;1.0041,1.1936,-.5243;4.43,-1.6037,-.9207;3.9089,-1.5751,1.4145;-3.6516,.5563,.527;-4.8094,-.0678,-.2208;-1.3325,.9118,.1678;-4.5903,-1.5319,-.5732;1.7442,-.743,-1.0792;1.3963,-.5689,.6364;3.334,.9705,.8999;3.6603,.8959,-.8176;1.074,1.8971,.306;1.4123,1.7063,-1.3972;-.6407,.5924,-1.7077;3.5623,-2.2119,-1.217;5.2581,-2.2933,-.7436;4.703,-.9803,-1.7744;3.7876,-.9298,2.2867;4.7329,-2.2596,1.6271;2.998,-2.1848,1.3223;-3.8839,1.5878,.8059;-3.4469,-.0024,1.4441;-5.6903,.0298,.4184;-5.0226,.5126,-1.123;-5.4729,-1.9523,-1.0564;-3.7517,-1.6674,-1.257;-4.3903,-2.1279,.3197; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2033 GEPOL Volume 1446.6375 GEPOL Surface-area 915.1397 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06156375 827.42845526 -1442.49001901 -2476.55120378 1034.06118477 -0.02227843 -1227.26012890 612.19856515 2.00467658 51.999894627571 51.999894627571 103.999789255142 -59.910033810752 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.3752 -522.5647 -392.9500 -392.0167 -283.6315 -280.9024 -280.3641 -279.9238 -279.7024 -279.6922 -279.4256 -279.2224 -279.0769 -33.4813 -30.8178 -28.4971 -28.1737 -24.7705 -24.0889 -22.3695 -22.0824 -21.5005 -20.1732 -19.1475 -18.5783 -18.3455 -18.0344 -16.3540 -16.1792 -15.7468 -15.4962 -15.1847 -14.7737 -14.6663 -14.3630 -14.1430 -14.0353 -13.2538 -12.9944 -12.8722 -12.5926 -12.3212 -12.1704 -12.1311 -11.9041 -11.7645 -11.5436 -11.3260 -10.7950 -10.5077 -9.5613 -8.0828 3.1887 3.4542 3.7153 3.8631 4.1307 4.2159 4.4511 4.7250 4.9354 4.9537 5.1175 5.1603 5.3903 5.4124 5.5950 5.6851 5.9390 5.9849 6.1050 6.2848 6.4951 6.6606 6.9250 7.1255 7.3494 7.5422 7.7110 7.8348 7.9179 7.9953 8.1985 8.4712 8.5512 8.7552 8.8879 9.2726 9.3303 9.4510 9.9272 10.0679 10.3108 10.4358 10.6606 11.0238 11.1240 11.2865 11.5331 11.7276 11.8238 12.0735 12.3203 12.6217 12.7123 12.9272 13.0324 13.2476 13.3191 13.4086 13.7371 13.8896 14.0435 14.1514 14.1942 14.3418 14.4686 14.6439 14.7014 14.8326 14.9106 15.0010 15.0551 15.2604 15.4741 15.5102 15.6426 15.6786 15.7611 16.0086 16.1770 16.3787 16.4641 16.6633 16.7291 17.0619 17.3039 17.7278 17.7768 18.0498 18.3222 18.4195 18.5015 19.1847 19.3526 19.5288 19.5741 20.1568 20.1606 20.3185 20.5742 20.9134 21.0924 21.8037 22.2962 22.5259 22.8215 23.0980 23.3565 23.4831 24.0258 24.2281 24.3920 24.4016 24.9300 25.0034 25.2443 25.5462 25.5605 25.6907 26.1953 26.3414 27.1697 27.4678 27.5504 27.7704 28.2476 28.2967 28.4803 28.8059 28.8364 28.9781 29.0465 29.4522 29.6171 29.7202 29.9359 30.1238 30.3968 30.6531 30.7617 30.8352 31.1413 31.4245 31.5302 31.7206 31.8228 32.2120 32.5307 32.5680 32.7274 32.9960 33.0973 33.4694 33.8480 33.9626 34.2095 34.3730 34.5534 34.8215 35.0453 35.2168 35.3972 35.8773 35.9336 36.2571 36.3788 36.5544 36.7903 36.9416 37.1868 37.5921 37.7805 38.0125 38.3093 38.6286 38.9584 39.0643 39.6222 39.7604 39.9366 40.4261 40.7766 40.8963 40.9374 41.2271 41.3731 41.5620 41.8584 41.8772 42.0557 42.3179 42.3433 42.4416 42.5281 42.5933 42.7249 42.9740 43.2012 43.4131 43.6162 43.7764 43.9434 44.2337 44.4940 44.6738 45.0251 45.0507 45.1927 45.5245 45.8272 46.0774 46.2330 46.8409 46.8901 47.1987 47.4074 47.7257 47.9709 48.2477 48.6663 48.9052 49.2674 49.7367 50.6687 51.0033 51.4269 51.7683 52.4186 53.0327 53.2269 53.6973 53.7942 54.0409 54.9020 56.1456 56.5584 57.0566 57.2144 57.4776 57.7798 58.0996 58.4605 59.1743 59.4435 59.7308 59.8364 60.2552 60.5974 60.9109 61.3092 61.4146 62.5012 62.6745 63.1432 64.2563 64.3893 64.8958 65.4420 65.5658 66.3825 66.4524 66.6744 67.3939 67.9188 69.2692 70.2144 70.6384 70.8689 70.9379 71.0068 71.5999 71.9849 72.3013 72.5967 73.0047 73.0290 73.4322 73.6117 73.7298 74.0010 74.3845 74.5032 74.8043 75.3861 75.5398 75.8460 76.0389 76.6167 76.7673 77.1349 77.4091 77.9776 78.4562 78.5861 78.7486 79.0484 79.3284 79.4926 79.6887 80.0017 80.2762 80.4025 80.7406 80.9421 81.1195 81.2795 81.4422 81.5281 81.9101 82.2757 82.3836 82.5959 82.7902 82.8770 83.2709 83.4968 83.8588 84.1991 84.4810 84.6062 84.7910 84.9894 85.4169 85.4942 85.6775 85.8477 86.0091 86.2912 86.4245 86.6154 86.6515 86.8917 87.0303 87.3403 87.6408 87.9721 88.1044 88.2430 88.5009 88.7509 89.0199 89.0954 89.4331 89.7031 89.7602 89.8889 90.0292 90.2723 90.4637 90.5106 90.6419 91.1336 91.3741 91.6176 92.2815 92.3489 92.9563 93.0378 93.2264 93.6840 93.9432 94.2542 94.7954 94.9903 95.1225 95.2775 95.6049 96.0244 96.2242 96.4263 96.7160 97.1934 97.4827 97.6097 97.8140 98.1120 98.2679 98.4765 98.8573 99.0475 99.1412 99.2444 99.4305 99.6230 99.6827 100.5013 100.5404 101.0280 101.1283 101.2637 101.5281 101.8488 102.0724 102.2749 102.5383 102.7855 103.0185 103.2319 103.7000 103.8819 104.1985 104.3241 104.6828 105.0558 105.2894 105.4747 105.7378 105.9687 106.1219 106.5086 106.5545 106.9034 107.0989 107.3629 107.6085 107.7442 107.9479 108.2958 108.7914 109.0269 109.0992 109.2106 109.3444 109.7969 110.0435 110.5545 110.7197 110.9439 111.4767 111.6913 111.7353 112.0830 112.1403 112.3671 112.7612 112.8543 112.9747 113.1758 113.5650 113.8259 113.9653 114.2624 114.3798 114.5587 114.8656 115.0121 115.1115 115.5100 115.6580 115.7699 116.3188 116.5371 116.6797 116.8806 117.0920 117.3229 117.4566 117.9440 118.2518 118.2924 118.4490 118.7404 118.8272 119.0038 119.5099 119.8924 119.9761 120.1722 120.2396 120.5761 120.7478 120.8314 121.1104 121.3679 121.6186 122.0260 122.2726 122.6332 123.0168 123.1725 123.6331 124.1126 124.6560 124.7856 125.1244 126.0103 126.2542 126.6857 127.3004 127.9955 128.2590 128.3590 128.8968 129.1383 129.8658 130.0544 130.2343 130.4836 131.0559 131.3989 131.4816 131.9589 132.4313 132.7067 132.8215 133.0424 133.6113 133.7163 134.2398 134.3971 134.7509 135.2727 135.8171 136.0026 136.6003 136.7988 137.0358 137.6300 137.7247 137.9137 138.3081 138.8804 139.1417 139.3047 139.7992 140.4366 140.7859 140.8014 141.0556 141.0632 141.9550 142.3710 143.1587 143.4519 143.7187 144.1688 144.3749 144.7493 144.8540 145.4184 145.6475 145.9382 146.2208 146.6145 147.0051 147.0453 147.7854 148.1702 148.2657 148.6130 148.6741 148.8825 149.0378 149.3092 149.6553 149.7150 149.8019 150.4014 151.1695 151.2570 151.6603 151.7988 151.8236 152.2082 152.2957 152.6013 152.8828 153.1718 153.6106 154.0882 154.2977 154.5474 154.7921 155.0290 155.3664 155.4716 155.7013 156.0045 156.3503 156.5723 157.0731 157.1772 157.7109 157.8767 157.8983 158.1165 158.4479 158.5540 158.8498 159.2994 160.1735 160.5453 160.9602 161.8919 163.2021 163.7440 164.9792 165.7595 167.1543 168.2664 169.4400 169.7133 171.0880 173.0770 175.0014 176.7685 177.1932 178.8584 181.1494 181.4754 186.4560 186.6780 188.2986 192.8371 194.2813 195.8109 199.7403 206.3947 207.3855 637.8569 639.4125 640.2845 640.6286 641.6989 646.2516 646.5766 646.9931 647.9809 896.8804 901.9103 1197.3298 1209.2982 -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 29 30 31 32 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.332218 -0.543036 -0.246462 -0.240056 -0.094537 -0.093494 -0.051206 -0.198477 -0.203441 0.017200 -0.099908 0.519569 -0.254636 0.071166 0.075581 0.091220 0.084858 0.089388 0.102780 0.172648 0.076467 0.099271 0.099012 0.101153 0.100317 0.077784 0.108618 0.093414 0.065621 0.062937 0.091001 0.079363 0.078105 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 8.3322 8.5430 7.2465 7.2401 6.0945 6.0935 6.0512 6.1985 6.2034 5.9828 6.0999 5.4804 6.2546 0.9288 0.9244 0.9088 0.9151 0.9106 0.8972 0.8274 0.9235 0.9007 0.9010 0.8988 0.8997 0.9222 0.8914 0.9066 0.9344 0.9371 0.9090 0.9206 0.9219 8.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3322 -0.5430 -0.2465 -0.2401 -0.0945 -0.0935 -0.0512 -0.1985 -0.2034 0.0172 -0.0999 0.5196 -0.2546 0.0712 0.0756 0.0912 0.0849 0.0894 0.1028 0.1726 0.0765 0.0993 0.0990 0.1012 0.1003 0.0778 0.1086 0.0934 0.0656 0.0629 0.0910 0.0794 0.0781 2.0625 1.9636 2.9048 3.1815 3.7714 3.9403 3.8943 3.9451 3.9433 3.8515 3.9430 4.2946 3.9148 1.0154 1.0162 1.0008 1.0025 1.0216 1.0036 1.0171 0.9926 0.9941 0.9943 0.9929 0.9947 0.9913 1.0012 1.0026 1.0117 1.0134 1.0045 1.0109 1.0030 2.0625 1.9636 2.9048 3.1815 3.7714 3.9403 3.8943 3.9451 3.9433 3.8515 3.9430 4.2946 3.9148 1.0154 1.0162 1.0008 1.0025 1.0216 1.0036 1.0171 0.9926 0.9941 0.9943 0.9929 0.9947 0.9913 1.0012 1.0026 1.0117 1.0134 1.0045 1.0109 1.0030 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8575 1.1649 1.8059 0.9779 0.9709 0.9663 0.8841 1.2882 0.9663 0.8858 0.9286 1.0028 0.9999 1.0104 1.0111 1.0130 0.9912 0.9825 0.9876 0.9861 0.9849 0.9881 0.9827 0.9800 0.9865 0.9882 0.9412 0.9967 1.0036 0.9955 0.9935 0.9893 0 9 0 11 1 11 2 5 2 7 2 8 3 6 3 11 3 19 4 5 4 6 4 13 4 14 5 15 5 16 6 17 6 18 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 12 10 28 10 29 12 30 12 31 12 32 -0.011236900 -615.072800649709 4.88255 -5.30362 -0.42107 -8.87935 8.32042 -0.55893 -2.18906 0.73614 -1.45292 1.61266 4.09907