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:-1.9232,-.1538,.1911;-1.2297,1.9873,.0762;3.1787,-.946,.0535;.1297,.3371,.844;2.1387,1.2977,-.2641;2.553,-.0306,-.8829;1.3125,1.1526,1.0071;4.4461,-.4505,.5397;3.3343,-2.2581,-.5314;-3.2253,.2185,-.2661;-4.0757,-1.0321,-.3139;-1.0179,.8185,.3431;-5.4906,-.7112,-.7704;3.0117,1.9149,-.0357;1.5693,1.8544,-1.0134;3.2039,.171,-1.7519;1.6628,-.5229,-1.2846;1.9098,.6961,1.7955;1.0202,2.137,1.3736;.2223,-.6592,.9651;4.8759,-1.1589,1.2501;4.3244,.4956,1.0684;5.1878,-.291,-.26;3.9942,-2.2733,-1.4138;2.3644,-2.6531,-.8396;3.7523,-2.951,.2015;-3.1618,.6751,-1.258;-3.6671,.9529,.4133;-3.6241,-1.7598,-.9933;-4.1033,-1.4939,.6766;-5.5008,-.2718,-1.7696;-6.104,-1.6116,-.8027;-5.9787,-.0065,-.0946; 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 845.7307333728 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 8.152e-05 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.257 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:-1.9232,-.1538,.1911;-1.2297,1.9873,.0762;3.1787,-.946,.0535;.1297,.3371,.844;2.1387,1.2977,-.2641;2.553,-.0306,-.8829;1.3125,1.1526,1.0071;4.4461,-.4505,.5397;3.3343,-2.2581,-.5314;-3.2253,.2185,-.2661;-4.0757,-1.0321,-.3139;-1.0179,.8185,.3431;-5.4906,-.7112,-.7704;3.0117,1.9149,-.0357;1.5693,1.8544,-1.0134;3.2039,.171,-1.7519;1.6628,-.5229,-1.2846;1.9098,.6961,1.7955;1.0202,2.137,1.3736;.2223,-.6592,.9651;4.8759,-1.1589,1.2501;4.3244,.4956,1.0684;5.1878,-.291,-.26;3.9942,-2.2733,-1.4138;2.3644,-2.6531,-.8396;3.7523,-2.951,.2015;-3.1618,.6751,-1.258;-3.6671,.9529,.4133;-3.6241,-1.7598,-.9933;-4.1033,-1.4939,.6766;-5.5008,-.2718,-1.7696;-6.104,-1.6116,-.8027;-5.9787,-.0065,-.0946; 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:-1.9232,-.1538,.1911;-1.2297,1.9873,.0762;3.1787,-.946,.0535;.1297,.3371,.844;2.1387,1.2977,-.2641;2.553,-.0306,-.8829;1.3125,1.1526,1.0071;4.4461,-.4505,.5397;3.3343,-2.2581,-.5314;-3.2253,.2185,-.2661;-4.0757,-1.0321,-.3139;-1.0179,.8185,.3431;-5.4906,-.7112,-.7704;3.0117,1.9149,-.0357;1.5693,1.8544,-1.0134;3.2039,.171,-1.7519;1.6628,-.5229,-1.2846;1.9098,.6961,1.7955;1.0202,2.137,1.3736;.2223,-.6592,.9651;4.8759,-1.1589,1.2501;4.3244,.4956,1.0684;5.1878,-.291,-.26;3.9942,-2.2733,-1.4138;2.3644,-2.6531,-.8396;3.7523,-2.951,.2015;-3.1618,.6751,-1.258;-3.6671,.9529,.4133;-3.6241,-1.7598,-.9933;-4.1033,-1.4939,.6766;-5.5008,-.2718,-1.7696;-6.104,-1.6116,-.8027;-5.9787,-.0065,-.0946; 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 1997 GEPOL Volume 1437.8553 GEPOL Surface-area 902.3650 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06342493 845.73073337 -1460.79415830 -2513.18881282 1052.39465452 -0.01969204 -1227.27254308 612.20911816 2.00466231 51.999934993594 51.999934993594 103.999869987188 -59.911077662770 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 -524.3831 -522.5382 -392.9028 -392.1149 -283.6007 -280.8988 -280.2763 -279.9169 -279.7431 -279.7288 -279.4118 -279.2712 -279.1378 -33.4783 -30.7914 -28.5277 -28.2217 -24.7810 -24.0921 -22.4172 -22.1249 -21.4749 -20.1010 -19.1408 -18.7352 -18.1382 -17.9165 -16.5196 -16.1153 -15.7612 -15.6995 -15.1093 -15.0532 -14.7322 -14.4183 -14.1127 -13.5886 -13.2858 -12.9933 -12.8856 -12.5815 -12.4548 -12.3385 -12.2676 -11.6559 -11.6076 -11.4991 -11.3900 -10.8082 -10.4808 -9.4809 -8.3438 3.1054 3.5039 3.6122 3.9147 4.0136 4.1949 4.6409 4.7261 4.8712 4.9442 5.0372 5.0904 5.4183 5.6121 5.7235 5.8678 5.9605 6.0424 6.1722 6.5283 6.6860 6.7159 6.8808 6.9841 7.1740 7.3257 7.7191 7.8058 7.8890 7.9294 8.1804 8.2281 8.4401 8.5519 8.7638 9.0864 9.4987 9.6241 10.0471 10.2259 10.4302 10.6441 10.7962 10.9757 11.2130 11.4200 11.4801 11.8512 12.1158 12.2266 12.5548 12.5975 12.7625 12.9834 13.1861 13.3418 13.5428 13.6175 13.7216 13.7816 13.8121 14.0361 14.1486 14.2845 14.4337 14.5342 14.6323 14.7958 14.8406 14.9508 15.0299 15.1979 15.2041 15.3776 15.5581 15.7579 16.0079 16.0723 16.0959 16.2940 16.4107 16.5921 16.9781 17.0945 17.2641 17.7016 17.9286 18.0962 18.2148 18.5579 18.7621 19.2374 19.2762 19.7009 20.0339 20.3779 20.6151 20.7187 20.7847 21.3317 21.7771 22.1016 22.4619 22.5698 22.8136 22.8833 23.4800 23.7814 23.9483 24.2350 24.4557 24.7235 24.9083 25.0520 25.3522 25.6443 25.7663 26.3518 26.6500 26.7767 26.8528 27.1898 27.5744 28.0218 28.1750 28.2792 28.4396 28.5491 28.8808 29.0705 29.3751 29.5045 29.5891 29.7196 29.9525 30.0594 30.1140 30.4372 30.7021 31.0734 31.1511 31.4870 31.5238 31.7295 31.8339 31.9924 32.4148 32.6901 32.8979 33.2740 33.5443 33.7637 33.8937 34.0672 34.4457 34.6884 34.7682 34.9417 35.2886 35.6170 35.6434 36.1187 36.2832 36.3536 36.6408 36.7977 36.9459 37.2386 37.4589 37.6971 37.8288 38.0915 38.7018 38.8088 38.9524 39.3544 39.9298 40.2606 40.4611 40.4833 40.6791 40.8559 40.9932 41.1294 41.2820 41.5010 41.6677 41.7117 42.1903 42.3088 42.3438 42.5578 42.8516 42.8908 43.0247 43.1809 43.3897 43.7053 43.9069 43.9982 44.2657 44.3898 44.5687 44.8119 45.0597 45.4191 45.9299 46.2978 46.5131 46.5497 46.6780 46.8837 47.1089 47.4427 47.7284 48.1191 48.3278 48.5978 48.9172 49.5143 49.6756 50.5269 50.7135 51.2256 51.4862 51.7835 52.5700 52.9456 53.3257 54.1344 54.2183 54.8293 55.3928 56.8332 56.9019 57.2843 57.3199 57.7413 58.1500 58.2229 59.1220 59.4930 59.6481 60.1871 60.4877 60.6742 60.8634 61.2300 61.2962 61.6244 62.0654 62.3309 63.4262 63.4911 63.9669 64.3793 65.1255 66.2608 66.4705 67.0149 67.1514 67.7731 68.7540 69.9043 70.1749 70.6295 70.9350 71.3019 71.5080 71.6026 71.7107 72.1230 72.3684 72.7205 72.9382 73.2282 73.3755 73.8270 73.9450 74.0644 74.2301 74.5478 75.1055 75.4743 75.7457 76.0462 76.7882 77.0568 77.2844 77.6618 77.9851 78.6655 78.7043 78.9121 79.4368 79.4975 79.7581 79.9651 80.2063 80.4106 80.4417 80.5120 80.9572 81.1080 81.3354 81.5249 81.9413 82.2036 82.3517 82.5673 82.7618 83.1328 83.3799 83.4932 83.7804 83.9215 84.3088 84.4061 84.7668 84.9544 85.1583 85.4882 86.0010 86.0099 86.2299 86.2800 86.5707 86.6415 86.9386 87.2199 87.4423 87.5827 87.6500 88.0647 88.1595 88.3252 88.7241 89.1328 89.3009 89.4282 89.5704 89.7136 89.7190 89.9344 90.1066 90.1818 90.4632 90.6260 90.8938 90.9824 91.4850 91.7309 91.8227 92.2296 92.7048 92.9110 93.3277 93.6093 93.7681 93.8709 94.0092 94.3958 94.6856 95.0602 95.2180 95.5436 95.8642 96.3351 96.4658 96.9031 97.1484 97.2917 97.3478 97.5966 98.0962 98.2684 98.3585 98.4871 98.8958 99.2801 99.7481 99.9768 100.2152 100.2228 100.4655 100.9263 101.2528 101.3533 101.5456 101.8181 102.2810 102.3005 102.3857 102.6850 102.9806 103.2445 103.4837 103.6236 103.8939 104.2219 104.3257 104.7672 105.0341 105.3428 105.5854 105.8886 106.1465 106.6920 106.8923 106.9814 107.0615 107.3270 107.3622 107.4546 108.0108 108.2174 108.3566 108.5020 108.8758 109.0266 109.2070 109.6319 109.7500 110.0512 110.0924 110.3140 110.5702 111.0680 111.2993 111.5473 112.1168 112.1797 112.3064 112.5205 112.8464 113.1933 113.3550 113.7246 113.8157 113.8630 114.0647 114.6942 114.8692 115.2169 115.4828 115.5369 115.7163 115.8288 115.9418 116.4089 116.4773 117.0705 117.2462 117.6325 117.8755 118.0857 118.2328 118.3611 118.4630 118.7722 118.8712 118.9608 119.3299 119.5226 119.6723 119.8960 120.1235 120.1676 120.4560 120.6810 121.2977 121.3166 121.7744 122.1267 122.4922 122.6852 122.9084 123.1307 123.5685 124.2961 124.3475 125.0237 125.5477 125.7997 125.9646 126.1513 127.3522 127.4117 128.0640 128.3810 128.7515 128.9433 129.3346 129.5994 129.8770 130.5409 130.7112 131.4419 131.5357 131.8323 132.1396 132.4280 132.7312 132.9052 133.6861 133.9865 134.3125 134.4661 134.6836 135.1966 135.3322 135.8985 136.1643 136.4884 136.7529 137.1411 137.4957 137.6405 137.8033 138.3617 138.6861 139.4596 139.6901 139.7717 140.0938 140.5372 140.9896 141.0450 141.4369 141.8977 142.1370 143.3852 143.6573 144.0654 144.1677 144.6790 144.7286 144.9337 145.1974 145.4639 145.9790 146.3376 146.8408 147.0189 147.2175 147.6481 148.0634 148.3333 148.4804 148.5492 148.7600 149.1933 149.3034 149.6131 149.6722 149.8823 150.4450 150.8638 151.6080 151.7912 152.0019 152.2808 152.4288 152.5512 152.7119 153.2145 153.4358 153.6671 154.0285 154.3503 154.6720 155.0962 155.2741 155.4493 155.6315 156.0375 156.0496 156.4735 157.0119 157.3464 157.5633 157.8338 158.0380 158.2771 158.5597 158.9100 159.0285 159.1414 159.5453 159.9543 160.7588 160.9295 162.0402 162.6279 163.4594 164.7781 166.1063 167.2334 168.1932 169.2544 169.6735 170.9358 173.0484 174.9731 176.6260 177.1331 178.6705 181.1646 181.7246 186.5307 186.6306 188.2462 192.5972 194.4822 195.8867 199.8681 206.4879 207.1619 637.1780 640.1338 640.8728 641.0864 643.0861 645.8743 646.8050 646.9604 647.7633 897.2158 902.4733 1197.4311 1209.5450 -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 -0.329657 -0.544337 -0.240528 -0.233756 -0.115754 -0.103528 -0.067811 -0.190627 -0.190525 0.036432 -0.086049 0.515243 -0.275232 0.079349 0.084407 0.087262 0.090417 0.105432 0.099301 0.172498 0.099456 0.093745 0.078232 0.074296 0.096601 0.097923 0.092397 0.089985 0.063932 0.063303 0.082412 0.093124 0.082056 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 8.3297 8.5443 7.2405 7.2338 6.1158 6.1035 6.0678 6.1906 6.1905 5.9636 6.0860 5.4848 6.2752 0.9207 0.9156 0.9127 0.9096 0.8946 0.9007 0.8275 0.9005 0.9063 0.9218 0.9257 0.9034 0.9021 0.9076 0.9100 0.9361 0.9367 0.9176 0.9069 0.9179 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 -0.3297 -0.5443 -0.2405 -0.2338 -0.1158 -0.1035 -0.0678 -0.1906 -0.1905 0.0364 -0.0860 0.5152 -0.2752 0.0793 0.0844 0.0873 0.0904 0.1054 0.0993 0.1725 0.0995 0.0937 0.0782 0.0743 0.0966 0.0979 0.0924 0.0900 0.0639 0.0633 0.0824 0.0931 0.0821 2.0672 1.9621 2.8723 3.1569 3.7887 3.8926 3.9154 3.9373 3.9289 3.8498 3.9234 4.3076 3.9523 1.0111 1.0219 1.0139 1.0059 1.0069 1.0190 1.0216 0.9966 0.9943 1.0049 1.0019 0.9954 0.9962 0.9989 0.9997 1.0100 1.0102 1.0014 1.0036 1.0014 2.0672 1.9621 2.8723 3.1569 3.7887 3.8926 3.9154 3.9373 3.9289 3.8498 3.9234 4.3076 3.9523 1.0111 1.0219 1.0139 1.0059 1.0069 1.0190 1.0216 0.9966 0.9943 1.0049 1.0019 0.9954 0.9962 0.9989 0.9997 1.0100 1.0102 1.0014 1.0036 1.0014 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8650 1.1636 1.7969 0.9527 0.9551 0.9674 0.8866 1.2916 0.9590 0.9329 0.9232 1.0067 1.0039 1.0053 0.9954 0.9994 1.0048 0.9887 0.9894 0.9794 0.9805 0.9902 0.9886 0.9678 0.9832 0.9860 0.9447 0.9966 0.9980 0.9909 0.9945 0.9912 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 -0.011790293 -615.075215219248 4.56444 -3.91871 0.64574 -6.51833 5.18231 -1.33602 -3.46757 3.43193 -0.03564 1.48431 3.77283